ZINC00598546 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.2417 11.4535 0.7245 C 0 0 0 0 0 0 4.0707 10.4998 1.3473 C 0 0 0 0 0 0 3.5391 9.2580 1.7465 C 0 0 0 0 0 0 2.1789 8.9635 1.5239 C 0 0 0 0 0 0 1.3518 9.9190 0.8970 C 0 0 0 0 0 0 1.8818 11.1624 0.4989 C 0 0 0 0 0 0 1.6739 7.7750 1.9081 N 0 0 0 0 0 0 1.3239 7.3905 3.1518 C 0 0 0 0 0 0 0.1862 7.9532 3.7673 C 0 0 0 0 0 0 -0.1900 7.5549 5.0655 C 0 0 0 0 0 0 0.5717 6.5919 5.7557 C 0 0 0 0 0 0 1.7110 6.0302 5.1474 C 0 0 0 0 0 0 2.0864 6.4299 3.8500 C 0 0 0 0 0 0 1.4902 6.8239 0.8904 N 0 0 0 0 0 0 2.4674 6.0268 0.4239 C 0 0 0 0 0 0 3.6250 6.0603 0.8391 O 0 0 0 0 0 0 2.0773 5.0363 -0.6715 C 0 0 0 0 0 0 2.4118 3.5819 -0.2836 C 0 0 0 0 0 0 1.7943 2.5238 -1.2326 C 0 0 1 0 0 0 0.7131 2.6684 -1.2427 H 0 0 0 0 0 0 2.2982 2.7414 -2.6761 C 0 0 0 0 0 0 1.9802 1.5633 -3.5932 C 0 0 0 0 0 0 2.6621 0.2949 -3.0810 C 0 0 0 0 0 0 2.3993 0.0353 -1.6037 C 0 0 0 0 0 0 1.9843 1.0816 -0.7331 C 0 0 0 0 0 0 1.6897 0.7640 0.6129 C 0 0 0 0 0 0 1.8533 -0.5450 1.0970 C 0 0 0 0 0 0 2.3002 -1.5637 0.2395 C 0 0 0 0 0 0 2.5692 -1.2848 -1.1209 C 0 0 0 0 0 0 2.9976 -2.2376 -2.0200 O 0 0 0 0 0 0 2.9955 -3.6086 -1.6220 C 0 0 0 0 0 0 3.3280 -4.5494 -2.7876 C 0 0 0 0 0 0 3.3305 -4.0892 -3.9521 O 0 0 0 0 0 0 3.6507 12.4049 0.4162 H 0 0 0 0 0 0 5.1159 10.7140 1.5153 H 0 0 0 0 0 0 4.1760 8.5188 2.2118 H 0 0 0 0 0 0 0.3097 9.6982 0.7222 H 0 0 0 0 0 0 1.2455 11.8909 0.0187 H 0 0 0 0 0 0 -0.3999 8.6929 3.2428 H 0 0 0 0 0 0 -1.0627 7.9889 5.5308 H 0 0 0 0 0 0 0.2842 6.2846 6.7510 H 0 0 0 0 0 0 2.3001 5.2924 5.6722 H 0 0 0 0 0 0 2.9638 5.9990 3.3885 H 0 0 0 0 0 0 0.5478 6.7522 0.5403 H 0 0 0 0 0 0 2.6096 5.3196 -1.5794 H 0 0 0 0 0 0 1.0127 5.1270 -0.8874 H 0 0 0 0 0 0 2.0587 3.4302 0.7348 H 0 0 0 0 0 0 3.4943 3.4494 -0.2408 H 0 0 0 0 0 0 1.8785 3.6557 -3.0946 H 0 0 0 0 0 0 3.3810 2.8754 -2.6645 H 0 0 0 0 0 0 0.9014 1.4073 -3.6282 H 0 0 0 0 0 0 2.3018 1.7689 -4.6144 H 0 0 0 0 0 0 3.7414 0.3568 -3.2236 H 0 0 0 0 0 0 2.3240 -0.5564 -3.6751 H 0 0 0 0 0 0 1.3277 1.5159 1.2956 H 0 0 0 0 0 0 1.6353 -0.7721 2.1296 H 0 0 0 0 0 0 2.4238 -2.5568 0.6428 H 0 0 0 0 0 0 3.7312 -3.7698 -0.8336 H 0 0 0 0 0 0 2.0145 -3.8936 -1.2409 H 0 0 0 0 0 0 3.5611 -5.7418 -2.4868 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 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 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 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 25 1 0 0 0 19 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 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 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 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 > ZINC00598546 > 19_R_25_18_21_20 > 24.1243 > 5.58124e-05 > 1 > 19_R_25_18_21_20 > 19_R_25_18_21_20 > ZINC00598546-0 $$$$ ZINC00605503 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.1270 4.5520 0.1646 C 0 0 0 0 0 0 1.1585 4.0452 -0.1076 C 0 0 0 0 0 0 1.3947 2.6572 -0.0548 C 0 0 0 0 0 0 0.3486 1.7698 0.2761 C 0 0 0 0 0 0 -0.9398 2.2823 0.5400 C 0 0 0 0 0 0 -1.1764 3.6701 0.4874 C 0 0 0 0 0 0 0.6078 0.2738 0.3102 C 0 0 0 0 0 0 -0.2959 -0.4108 1.1690 O 0 0 0 0 0 0 -0.1805 -1.7788 1.2845 C 0 0 0 0 0 0 0.7761 -2.5629 0.5927 C 0 0 0 0 0 0 0.8174 -3.9599 0.7717 C 0 0 0 0 0 0 -0.1030 -4.6017 1.6300 C 0 0 0 0 0 0 -1.0362 -3.8178 2.3396 C 0 0 0 0 0 0 -1.0780 -2.4216 2.1595 C 0 0 0 0 0 0 -0.0598 -6.0894 1.8528 C 0 0 0 0 0 0 0.0033 -6.5214 3.0028 O 0 0 0 0 0 0 -0.1199 -6.8994 0.7713 N 0 0 0 0 0 0 -0.4223 -6.5026 -0.6067 C 0 0 0 0 0 0 -0.8070 -7.7937 -1.3312 C 0 0 0 0 0 0 -0.0411 -8.8714 -0.5723 C 0 0 1 0 0 0 0.9910 -8.8625 -0.9276 H 0 0 0 0 0 0 -0.0546 -8.3574 0.8713 C 0 0 0 0 0 0 -0.6000 -10.2899 -0.7474 C 0 0 0 0 0 0 0.2587 -11.1983 -0.0759 O 0 0 0 0 0 0 -0.0146 -12.5458 -0.1827 C 0 0 0 0 0 0 -1.1416 -13.0806 -0.8565 C 0 0 0 0 0 0 -1.3368 -14.4747 -0.9236 C 0 0 0 0 0 0 -0.4189 -15.3616 -0.3225 C 0 0 0 0 0 0 0.6989 -14.8281 0.3533 C 0 0 0 0 0 0 0.8968 -13.4343 0.4223 C 0 0 0 0 0 0 -0.6296 -16.8502 -0.4026 C 0 0 0 0 0 0 0.2071 -17.6055 0.1411 O 0 0 0 0 0 0 -0.3087 5.6163 0.1247 H 0 0 0 0 0 0 1.9636 4.7208 -0.3576 H 0 0 0 0 0 0 2.3824 2.2746 -0.2673 H 0 0 0 0 0 0 -1.7494 1.6098 0.7857 H 0 0 0 0 0 0 -2.1639 4.0561 0.6947 H 0 0 0 0 0 0 0.5164 -0.1040 -0.7092 H 0 0 0 0 0 0 1.6324 0.1038 0.6451 H 0 0 0 0 0 0 1.4958 -2.1177 -0.0765 H 0 0 0 0 0 0 1.5697 -4.5376 0.2547 H 0 0 0 0 0 0 -1.7245 -4.2924 3.0251 H 0 0 0 0 0 0 -1.8031 -1.8342 2.7036 H 0 0 0 0 0 0 -1.2234 -5.7633 -0.6592 H 0 0 0 0 0 0 0.4697 -6.0746 -1.0643 H 0 0 0 0 0 0 -1.8811 -7.9625 -1.2379 H 0 0 0 0 0 0 -0.5635 -7.7720 -2.3941 H 0 0 0 0 0 0 0.8281 -8.6888 1.4211 H 0 0 0 0 0 0 -0.9330 -8.7173 1.4102 H 0 0 0 0 0 0 -1.6126 -10.3525 -0.3453 H 0 0 0 0 0 0 -0.6403 -10.5326 -1.8107 H 0 0 0 0 0 0 -1.8752 -12.4508 -1.3326 H 0 0 0 0 0 0 -2.1943 -14.8836 -1.4388 H 0 0 0 0 0 0 1.4022 -15.5058 0.8162 H 0 0 0 0 0 0 1.7591 -13.0467 0.9424 H 0 0 0 0 0 0 -1.6340 -17.2811 -1.0128 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 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 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 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 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 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC00605503 > 20_S_23_22_19_21 > 50.3058 > 6.14348e-05 > 1 > 20_S_23_22_19_21 > 20_S_23_22_19_21 > ZINC00605503-1 $$$$ ZINC01489960 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 14.2940 -0.5472 -3.7372 C 0 0 0 0 0 0 14.3674 -1.0545 -5.1781 C 0 0 0 0 0 0 13.5421 -2.2057 -5.2799 O 0 0 0 0 0 0 13.2815 -2.6536 -6.6200 C 0 0 2 0 0 0 12.7701 -1.8560 -7.1609 H 0 0 0 0 0 0 12.3404 -3.8741 -6.5555 C 0 0 0 0 0 0 10.9575 -3.5479 -6.0069 C 0 0 0 0 0 0 9.8669 -3.3698 -6.8811 C 0 0 0 0 0 0 8.5907 -3.0683 -6.3673 C 0 0 0 0 0 0 8.3824 -2.9360 -4.9797 C 0 0 0 0 0 0 9.4828 -3.1187 -4.1048 C 0 0 0 0 0 0 10.7584 -3.4226 -4.6181 C 0 0 0 0 0 0 7.1033 -2.6311 -4.5664 O 0 0 0 0 0 0 6.8847 -2.4018 -3.1805 C 0 0 0 0 0 0 5.4211 -1.9947 -2.9568 C 0 0 2 0 0 0 5.1322 -1.2693 -3.7198 H 0 0 0 0 0 0 5.2050 -1.3761 -1.5653 C 0 0 0 0 0 0 3.7873 -1.0795 -1.3270 N 0 0 0 0 0 0 2.8548 -1.8853 -1.9047 C 0 0 0 0 0 0 1.4690 -1.7173 -1.6637 C 0 0 0 0 0 0 0.5256 -2.5882 -2.2426 C 0 0 0 0 0 0 0.9522 -3.6423 -3.0700 C 0 0 0 0 0 0 2.3240 -3.8157 -3.3272 C 0 0 0 0 0 0 3.2727 -2.9399 -2.7659 C 0 0 0 0 0 0 4.5982 -3.1508 -3.0701 O 0 0 0 0 0 0 3.4423 -0.0029 -0.3910 C 0 0 0 0 0 0 4.5904 0.6687 0.3448 C 0 0 0 0 0 0 5.1048 1.8990 -0.1144 C 0 0 0 0 0 0 6.1791 2.5115 0.5603 C 0 0 0 0 0 0 6.7418 1.8954 1.6952 C 0 0 0 0 0 0 6.2312 0.6658 2.1548 C 0 0 0 0 0 0 5.1572 0.0531 1.4801 C 0 0 0 0 0 0 14.5646 -2.9911 -7.4191 C 0 0 0 0 0 0 14.9363 -4.1856 -7.4731 O 0 0 0 0 0 0 13.2690 -0.2921 -3.4693 H 0 0 0 0 0 0 14.6455 -1.3105 -3.0433 H 0 0 0 0 0 0 14.9122 0.3404 -3.6072 H 0 0 0 0 0 0 15.4018 -1.2926 -5.4294 H 0 0 0 0 0 0 14.0278 -0.2775 -5.8647 H 0 0 0 0 0 0 12.7974 -4.6488 -5.9390 H 0 0 0 0 0 0 12.2387 -4.3096 -7.5504 H 0 0 0 0 0 0 10.0101 -3.4600 -7.9481 H 0 0 0 0 0 0 7.7621 -2.9313 -7.0455 H 0 0 0 0 0 0 9.3821 -3.0290 -3.0351 H 0 0 0 0 0 0 11.5979 -3.5477 -3.9487 H 0 0 0 0 0 0 7.5365 -1.5915 -2.8497 H 0 0 0 0 0 0 7.1219 -3.2894 -2.5919 H 0 0 0 0 0 0 5.8152 -0.4753 -1.5030 H 0 0 0 0 0 0 5.5587 -2.0580 -0.7910 H 0 0 0 0 0 0 1.1021 -0.9253 -1.0306 H 0 0 0 0 0 0 -0.5274 -2.4487 -2.0467 H 0 0 0 0 0 0 0.2311 -4.3145 -3.5120 H 0 0 0 0 0 0 2.6582 -4.6174 -3.9692 H 0 0 0 0 0 0 2.7681 -0.3993 0.3694 H 0 0 0 0 0 0 2.8810 0.7605 -0.9317 H 0 0 0 0 0 0 4.6834 2.3690 -0.9913 H 0 0 0 0 0 0 6.5756 3.4510 0.2032 H 0 0 0 0 0 0 7.5690 2.3632 2.2092 H 0 0 0 0 0 0 6.6669 0.1896 3.0211 H 0 0 0 0 0 0 4.7731 -0.8959 1.8259 H 0 0 0 0 0 0 15.1544 -2.0352 -7.9721 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 25 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 1 0 0 0 18 26 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 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 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01489960 > 4_R_3_33_6_5 > 15_S_25_14_17_16 > 41.5033 > 9.18619e-05 > 1 > 4_R_3_33_6_5 > 15_S_25_14_17_16 > 4_R_3_33_6_5 > 15_S_25_14_17_16 > ZINC01489960-2 $$$$ ZINC01554048 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.6185 6.0320 6.2742 C 0 0 0 0 0 0 3.7013 7.0014 5.0899 C 0 0 0 0 0 0 2.3374 7.3261 4.5091 C 0 0 0 0 0 0 1.7934 8.6222 4.6230 C 0 0 0 0 0 0 0.5458 8.9190 4.0382 C 0 0 0 0 0 0 -0.1667 7.9201 3.3419 C 0 0 0 0 0 0 0.3652 6.6158 3.2589 C 0 0 0 0 0 0 1.6180 6.3243 3.8284 C 0 0 0 0 0 0 -1.4906 8.2482 2.6759 C 0 0 0 0 0 0 -1.4690 7.9281 1.2903 O 0 0 0 0 0 0 -2.1405 6.8679 0.8370 C 0 0 0 0 0 0 -3.0321 6.2824 1.4486 O 0 0 0 0 0 0 -1.6328 6.5451 -0.4066 N 0 0 0 0 0 0 -1.8750 5.2820 -1.1068 C 0 0 0 0 0 0 -1.8195 4.0293 -0.2332 C 0 0 0 0 0 0 -0.7320 3.8657 0.6536 C 0 0 0 0 0 0 -0.6586 2.7668 1.5314 C 0 0 0 0 0 0 -1.6819 1.8000 1.4788 C 0 0 0 0 0 0 -2.7508 1.9275 0.5719 C 0 0 0 0 0 0 -2.8358 3.0457 -0.2949 C 0 0 0 0 0 0 -3.8598 3.2255 -1.2027 O 0 0 0 0 0 0 -4.9764 2.3515 -1.1464 C 0 0 0 0 0 0 -6.0152 2.8379 -2.1582 C 0 0 0 0 0 0 0.4504 2.6425 2.4918 C 0 0 0 0 0 0 0.1886 2.4127 3.8603 C 0 0 0 0 0 0 1.2427 2.3023 4.7872 C 0 0 0 0 0 0 2.5755 2.4084 4.3509 C 0 0 0 0 0 0 2.8586 2.6370 2.9888 C 0 0 0 0 0 0 1.7935 2.7587 2.0698 C 0 0 0 0 0 0 4.3045 2.7191 2.5080 C 0 0 0 0 0 0 4.9636 4.0101 2.9980 C 0 0 0 0 0 0 5.4339 4.0092 4.1580 O 0 0 0 0 0 0 4.6156 5.8138 6.6567 H 0 0 0 0 0 0 3.0170 6.4395 7.0855 H 0 0 0 0 0 0 3.1824 5.0814 5.9648 H 0 0 0 0 0 0 4.3179 6.5636 4.3026 H 0 0 0 0 0 0 4.2074 7.9173 5.3932 H 0 0 0 0 0 0 2.3426 9.3939 5.1414 H 0 0 0 0 0 0 0.1483 9.9197 4.1122 H 0 0 0 0 0 0 -0.1697 5.8339 2.7412 H 0 0 0 0 0 0 2.0419 5.3330 3.7293 H 0 0 0 0 0 0 -1.6854 9.3161 2.7721 H 0 0 0 0 0 0 -2.2923 7.7394 3.2131 H 0 0 0 0 0 0 -0.8804 7.1370 -0.7206 H 0 0 0 0 0 0 -1.1343 5.1747 -1.8990 H 0 0 0 0 0 0 -2.8432 5.3650 -1.5999 H 0 0 0 0 0 0 0.0459 4.6153 0.6887 H 0 0 0 0 0 0 -1.6396 0.9454 2.1374 H 0 0 0 0 0 0 -3.4975 1.1501 0.5676 H 0 0 0 0 0 0 -4.6739 1.3325 -1.3918 H 0 0 0 0 0 0 -5.4112 2.3509 -0.1454 H 0 0 0 0 0 0 -6.3354 3.8538 -1.9255 H 0 0 0 0 0 0 -5.6040 2.8389 -3.1676 H 0 0 0 0 0 0 -6.8965 2.1970 -2.1526 H 0 0 0 0 0 0 -0.8314 2.3397 4.2060 H 0 0 0 0 0 0 1.0335 2.1445 5.8341 H 0 0 0 0 0 0 3.3911 2.3381 5.0582 H 0 0 0 0 0 0 2.0139 2.9413 1.0283 H 0 0 0 0 0 0 4.8688 1.8681 2.8872 H 0 0 0 0 0 0 4.3551 2.6823 1.4203 H 0 0 0 0 0 0 5.0185 4.9651 2.1928 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 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 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 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 24 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 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 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 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 2 0 0 0 31 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01554048 > -12.5614 > 9.82152e-05 > 1 > ZINC01554048-3 $$$$ ZINC01895839 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.0586 -9.0040 -1.4869 C 0 0 0 0 0 0 -2.5426 -9.0376 -0.1766 C 0 0 0 0 0 0 -2.5168 -7.8635 0.6016 C 0 0 0 0 0 0 -3.0091 -6.6519 0.0724 C 0 0 0 0 0 0 -3.5226 -6.6215 -1.2406 C 0 0 0 0 0 0 -3.5472 -7.7949 -2.0191 C 0 0 0 0 0 0 -2.9851 -5.3830 0.9051 C 0 0 0 0 0 0 -1.9016 -4.3968 0.4467 C 0 0 0 0 0 0 -1.8536 -3.1320 1.3248 C 0 0 0 0 0 0 -0.7969 -2.0899 0.8834 C 0 0 2 0 0 0 0.1622 -2.5948 0.7583 H 0 0 0 0 0 0 -0.6411 -0.9714 1.9363 C 0 0 0 0 0 0 0.5939 -0.0850 1.7204 C 0 0 0 0 0 0 1.6971 -0.5487 2.0224 O 0 0 0 0 0 0 0.4158 1.3420 1.3050 C 0 0 0 0 0 0 -0.7789 1.8281 0.7268 C 0 0 0 0 0 0 -0.8936 3.1779 0.3416 C 0 0 0 0 0 0 0.1775 4.0807 0.5172 C 0 0 0 0 0 0 1.3742 3.5907 1.0842 C 0 0 0 0 0 0 1.4945 2.2403 1.4671 C 0 0 0 0 0 0 0.0524 5.4933 0.1100 C 0 0 0 0 0 0 1.1181 6.1580 -0.5376 C 0 0 0 0 0 0 1.0012 7.5065 -0.9281 C 0 0 0 0 0 0 -0.1903 8.2129 -0.6746 C 0 0 0 0 0 0 -1.2613 7.5634 -0.0312 C 0 0 0 0 0 0 -1.1378 6.2144 0.3558 C 0 0 0 0 0 0 -0.3142 9.6040 -1.0755 C 0 0 0 0 0 0 -0.4177 10.7702 -1.4219 C 0 0 0 0 0 0 -0.5322 12.1815 -1.8147 C 0 0 0 0 0 0 -0.0997 13.0413 -0.7831 O 0 0 0 0 0 0 -1.1732 -1.4463 -0.4547 C 0 0 0 0 0 0 -2.3220 -0.9607 -0.5435 O 0 0 0 0 0 0 -3.0736 -9.9022 -2.0861 H 0 0 0 0 0 0 -2.1612 -9.9620 0.2309 H 0 0 0 0 0 0 -2.1133 -7.8932 1.6031 H 0 0 0 0 0 0 -3.8883 -5.6916 -1.6543 H 0 0 0 0 0 0 -3.9355 -7.7617 -3.0263 H 0 0 0 0 0 0 -2.8343 -5.6386 1.9542 H 0 0 0 0 0 0 -3.9645 -4.9067 0.8431 H 0 0 0 0 0 0 -2.0861 -4.1153 -0.5914 H 0 0 0 0 0 0 -0.9269 -4.8854 0.4611 H 0 0 0 0 0 0 -1.6493 -3.4289 2.3527 H 0 0 0 0 0 0 -2.8389 -2.6627 1.3374 H 0 0 0 0 0 0 -0.5355 -1.4216 2.9213 H 0 0 0 0 0 0 -1.5461 -0.3684 1.9797 H 0 0 0 0 0 0 -1.6161 1.1718 0.5382 H 0 0 0 0 0 0 -1.8141 3.5057 -0.1182 H 0 0 0 0 0 0 2.2143 4.2524 1.2309 H 0 0 0 0 0 0 2.4254 1.8898 1.8896 H 0 0 0 0 0 0 2.0322 5.6230 -0.7506 H 0 0 0 0 0 0 1.8283 7.9906 -1.4266 H 0 0 0 0 0 0 -2.1817 8.0928 0.1681 H 0 0 0 0 0 0 -1.9652 5.7286 0.8523 H 0 0 0 0 0 0 0.0660 12.3449 -2.7119 H 0 0 0 0 0 0 -1.5731 12.3919 -2.0635 H 0 0 0 0 0 0 0.1681 12.5069 -0.0496 H 0 0 0 0 0 0 -0.2871 -1.3946 -1.3300 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 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 31 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 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 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 3 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 31 32 2 0 0 0 31 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC01895839 > 10_R_31_12_9_11 > -3.26591 > 9.33133e-05 > 1 > 10_R_31_12_9_11 > 10_R_31_12_9_11 > ZINC01895839-4 $$$$ ZINC02100044 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.5799 -1.5418 2.5959 C 0 0 0 0 0 0 1.1160 -0.3958 1.8389 N 0 0 0 0 0 0 1.9020 0.4434 1.0435 C 0 0 0 0 0 0 3.2859 0.4035 0.7716 C 0 0 0 0 0 0 3.8699 1.3697 -0.0684 C 0 0 0 0 0 0 3.0718 2.3780 -0.6388 C 0 0 0 0 0 0 1.6901 2.4185 -0.3706 C 0 0 0 0 0 0 1.0818 1.4574 0.4693 C 0 0 0 0 0 0 -0.2570 1.2161 0.9288 C 0 0 0 0 0 0 -0.2018 0.0641 1.7640 C 0 0 0 0 0 0 -1.3730 -0.4345 2.3689 C 0 0 0 0 0 0 -2.6069 0.2029 2.1493 C 0 0 0 0 0 0 -2.6861 1.3425 1.3210 C 0 0 0 0 0 0 -1.5093 1.8410 0.7268 C 0 0 0 0 0 0 -3.9680 2.0153 1.0485 C 0 0 0 0 0 0 -5.1380 1.4283 0.7041 C 0 0 0 0 0 0 -6.3129 2.2898 0.5073 C 0 0 0 0 0 0 -6.3717 3.4713 0.8444 O 0 0 0 0 0 0 -7.3120 1.6878 -0.1495 N 0 0 0 0 0 0 -8.5518 2.3217 -0.5930 C 0 0 0 0 0 0 -9.3641 1.3419 -1.4636 C 0 0 0 0 0 0 -10.6101 1.9752 -2.0867 C 0 0 0 0 0 0 -10.9199 3.1391 -1.7533 O 0 0 0 0 0 0 -5.1843 0.0419 0.4855 N 0 0 0 0 0 0 -5.9547 -0.8421 1.1374 C 0 0 0 0 0 0 -6.8068 -0.5388 1.9679 O 0 0 0 0 0 0 -5.7313 -2.2746 0.7489 C 0 0 0 0 0 0 -4.4337 -2.7601 0.4571 C 0 0 0 0 0 0 -4.2431 -4.1109 0.1046 C 0 0 0 0 0 0 -5.3435 -4.9876 0.0494 C 0 0 0 0 0 0 -6.6344 -4.5157 0.3544 C 0 0 0 0 0 0 -6.8256 -3.1657 0.7083 C 0 0 0 0 0 0 1.5183 -2.4364 1.9763 H 0 0 0 0 0 0 2.6120 -1.3926 2.9116 H 0 0 0 0 0 0 0.9666 -1.6780 3.4863 H 0 0 0 0 0 0 3.9041 -0.3677 1.2051 H 0 0 0 0 0 0 4.9296 1.3375 -0.2750 H 0 0 0 0 0 0 3.5168 3.1214 -1.2840 H 0 0 0 0 0 0 1.0812 3.1933 -0.8125 H 0 0 0 0 0 0 -1.3318 -1.3032 3.0082 H 0 0 0 0 0 0 -3.4933 -0.1779 2.6361 H 0 0 0 0 0 0 -1.5606 2.7128 0.0911 H 0 0 0 0 0 0 -3.9451 3.0910 1.1709 H 0 0 0 0 0 0 -7.2145 0.7078 -0.3480 H 0 0 0 0 0 0 -9.1398 2.6346 0.2713 H 0 0 0 0 0 0 -8.3210 3.2255 -1.1603 H 0 0 0 0 0 0 -8.7526 0.9649 -2.2827 H 0 0 0 0 0 0 -9.6851 0.4829 -0.8756 H 0 0 0 0 0 0 -4.4780 -0.3338 -0.1242 H 0 0 0 0 0 0 -3.5738 -2.1077 0.5102 H 0 0 0 0 0 0 -3.2515 -4.4758 -0.1210 H 0 0 0 0 0 0 -5.1986 -6.0231 -0.2225 H 0 0 0 0 0 0 -7.4810 -5.1861 0.3175 H 0 0 0 0 0 0 -7.8190 -2.8073 0.9446 H 0 0 0 0 0 0 -11.2345 1.2619 -2.9004 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 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 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 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 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 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 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 1 0 0 0 24 49 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 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 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02100044 > -8.18402 > 7.24266e-05 > 1 > ZINC02100044-5 $$$$ ZINC02389710 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.8457 9.5424 5.1027 C 0 0 0 0 0 0 2.8494 10.0777 4.2631 C 0 0 0 0 0 0 2.2720 9.2785 3.2563 C 0 0 0 0 0 0 2.6839 7.9397 3.0876 C 0 0 0 0 0 0 3.6877 7.4104 3.9266 C 0 0 0 0 0 0 4.2653 8.2086 4.9334 C 0 0 0 0 0 0 2.0703 7.0922 1.9872 C 0 0 0 0 0 0 2.2172 5.7013 2.2318 O 0 0 0 0 0 0 1.6650 4.8758 1.2149 C 0 0 2 0 0 0 0.6299 5.1602 1.0170 H 0 0 0 0 0 0 1.6723 3.4166 1.6258 C 0 0 0 0 0 0 1.6993 2.6428 0.2985 C 0 0 1 0 0 0 0.6868 2.4294 -0.0447 H 0 0 0 0 0 0 2.3295 3.5610 -0.6616 N 0 0 0 0 0 0 2.4557 4.9027 -0.0962 C 0 0 0 0 0 0 2.7829 3.1849 -1.9240 C 0 0 0 0 0 0 2.5123 2.1551 -2.5422 O 0 0 0 0 0 0 3.5839 4.1451 -2.4162 O 0 0 0 0 0 0 4.3521 3.8836 -3.5789 C 0 0 0 0 0 0 5.5491 2.9421 -3.3186 C 0 0 2 0 0 0 6.5371 3.4789 -2.2886 C 0 0 0 0 0 0 6.3140 3.6617 -0.9109 C 0 0 0 0 0 0 7.3671 4.1723 -0.1223 C 0 0 0 0 0 0 8.6196 4.4787 -0.7055 C 0 0 0 0 0 0 8.8415 4.2614 -2.0839 C 0 0 0 0 0 0 7.7853 3.7505 -2.8598 C 0 0 0 0 0 0 7.7348 3.3729 -4.2653 C 0 0 0 0 0 0 6.4565 2.8746 -4.5401 C 0 0 0 0 0 0 6.1206 2.3961 -5.8199 C 0 0 0 0 0 0 7.1058 2.4378 -6.8309 C 0 0 0 0 0 0 8.3972 2.9476 -6.5557 C 0 0 0 0 0 0 8.7233 3.4184 -5.2643 C 0 0 0 0 0 0 2.4597 1.3172 0.4751 C 0 0 0 0 0 0 3.7112 1.3719 0.4748 O 0 0 0 0 0 0 4.2892 10.1531 5.8754 H 0 0 0 0 0 0 2.5281 11.1009 4.3903 H 0 0 0 0 0 0 1.5103 9.6926 2.6124 H 0 0 0 0 0 0 4.0128 6.3870 3.7974 H 0 0 0 0 0 0 5.0299 7.7928 5.5733 H 0 0 0 0 0 0 2.5491 7.3663 1.0465 H 0 0 0 0 0 0 1.0107 7.3367 1.8993 H 0 0 0 0 0 0 0.8225 3.1409 2.2491 H 0 0 0 0 0 0 2.5786 3.2094 2.1989 H 0 0 0 0 0 0 3.5122 5.0903 0.1020 H 0 0 0 0 0 0 2.0897 5.6702 -0.7784 H 0 0 0 0 0 0 3.7143 3.4801 -4.3665 H 0 0 0 0 0 0 4.7230 4.8417 -3.9425 H 0 0 0 0 0 0 5.2253 1.9401 -3.0317 H 0 0 0 0 0 0 5.3655 3.3966 -0.4591 H 0 0 0 0 0 0 7.2097 4.3126 0.9374 H 0 0 0 0 0 0 9.4167 4.8608 -0.0858 H 0 0 0 0 0 0 9.8033 4.4662 -2.5283 H 0 0 0 0 0 0 5.1334 2.0047 -6.0202 H 0 0 0 0 0 0 6.8710 2.0738 -7.8204 H 0 0 0 0 0 0 9.1425 2.9697 -7.3369 H 0 0 0 0 0 0 9.7099 3.7971 -5.0437 H 0 0 0 0 0 0 1.7700 0.2948 0.6730 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 15 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 12 14 1 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 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 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 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 > ZINC02389710 > 9_R_8_15_11_10 > 12_R_14_33_11_13 > 20_ANS_19_21_28_48 > -1.83988 > 0.000129941 > 1 > 9_R_8_15_11_10 > 12_R_14_33_11_13 > 20_ANS_19_21_28_48 > 9_R_8_15_11_10 > 12_R_14_33_11_13 > 20_ANS_19_21_28_48 > ZINC02389710-6 $$$$ ZINC02560008 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7208 5.0755 -4.9172 C 0 0 0 0 0 0 -5.5329 6.1584 -4.1892 C 0 0 2 0 0 0 -6.1424 6.6366 -4.9581 H 0 0 0 0 0 0 -4.6329 7.2477 -3.5204 C 0 0 1 0 0 0 -3.9255 7.5373 -4.2979 H 0 0 0 0 0 0 -5.2560 8.6339 -3.2437 C 0 0 0 0 0 0 -4.6290 9.4074 -2.4841 O 0 0 0 0 0 0 -3.8606 6.6956 -2.3842 N 0 0 0 0 0 0 -4.5282 6.5508 -1.0788 C 0 0 0 0 0 0 -2.5441 6.2768 -2.5731 C 0 0 0 0 0 0 -1.9110 6.2841 -3.6321 O 0 0 0 0 0 0 -2.0177 5.8289 -1.4186 O 0 0 0 0 0 0 -0.6705 5.3958 -1.3951 C 0 0 0 0 0 0 -0.2371 5.0785 0.0440 C 0 0 1 0 0 0 -0.9239 3.8542 0.6406 C 0 0 0 0 0 0 -2.3019 3.6684 0.8579 C 0 0 0 0 0 0 -2.7354 2.4501 1.4242 C 0 0 0 0 0 0 -1.8009 1.4453 1.7697 C 0 0 0 0 0 0 -0.4192 1.6465 1.5557 C 0 0 0 0 0 0 0.0009 2.8632 0.9891 C 0 0 0 0 0 0 1.3354 3.3494 0.6684 C 0 0 0 0 0 0 1.2168 4.6338 0.1265 C 0 0 0 0 0 0 2.3521 5.3646 -0.2700 C 0 0 0 0 0 0 3.6221 4.7671 -0.1134 C 0 0 0 0 0 0 3.7427 3.4665 0.4314 C 0 0 0 0 0 0 2.5950 2.7453 0.8291 C 0 0 0 0 0 0 -6.3895 5.4438 -3.2943 O 0 0 0 0 0 0 -7.5886 6.1282 -2.9492 C 0 0 0 0 0 0 -8.5092 5.2788 -2.0899 C 0 0 0 0 0 0 -8.3844 3.8733 -2.0650 C 0 0 0 0 0 0 -9.2542 3.0971 -1.2736 C 0 0 0 0 0 0 -10.2561 3.7232 -0.5062 C 0 0 0 0 0 0 -10.3876 5.1256 -0.5321 C 0 0 0 0 0 0 -9.5170 5.9002 -1.3241 C 0 0 0 0 0 0 -4.1455 4.4728 -4.2155 H 0 0 0 0 0 0 -5.3803 4.4038 -5.4654 H 0 0 0 0 0 0 -4.0259 5.5188 -5.6304 H 0 0 0 0 0 0 -3.9646 7.0597 -0.2963 H 0 0 0 0 0 0 -5.5257 6.9855 -1.0749 H 0 0 0 0 0 0 -4.6336 5.4978 -0.8195 H 0 0 0 0 0 0 -0.0372 6.1856 -1.8016 H 0 0 0 0 0 0 -0.5497 4.5197 -2.0337 H 0 0 0 0 0 0 -0.3915 5.9402 0.6941 H 0 0 0 0 0 0 -3.0134 4.4377 0.5933 H 0 0 0 0 0 0 -3.7905 2.2875 1.5917 H 0 0 0 0 0 0 -2.1479 0.5183 2.2015 H 0 0 0 0 0 0 0.2984 0.8851 1.8213 H 0 0 0 0 0 0 2.2550 6.3574 -0.6858 H 0 0 0 0 0 0 4.5078 5.3083 -0.4131 H 0 0 0 0 0 0 4.7202 3.0217 0.5451 H 0 0 0 0 0 0 2.6805 1.7538 1.2477 H 0 0 0 0 0 0 -7.3667 7.0415 -2.4011 H 0 0 0 0 0 0 -8.1317 6.4164 -3.8502 H 0 0 0 0 0 0 -7.6145 3.3947 -2.6531 H 0 0 0 0 0 0 -9.1485 2.0227 -1.2567 H 0 0 0 0 0 0 -10.9219 3.1292 0.1019 H 0 0 0 0 0 0 -11.1532 5.6107 0.0550 H 0 0 0 0 0 0 -9.6139 6.9767 -1.3452 H 0 0 0 0 0 0 -6.3297 8.9234 -3.8184 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 27 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 59 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 22 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 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 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 M CHG 1 59 -1 M END > ZINC02560008 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_43 > 22.4971 > 8.59639e-05 > 1 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_43 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_43 > ZINC02560008-7 $$$$ ZINC02762009 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -12.5951 -2.8476 1.3580 C 0 0 0 0 0 0 -11.1842 -2.3322 1.0493 C 0 0 0 0 0 0 -11.0428 -0.8210 1.2859 C 0 0 0 0 0 0 -9.6331 -0.3030 0.9781 C 0 0 0 0 0 0 -9.6059 1.0949 1.2267 O 0 0 0 0 0 0 -8.4220 1.7704 1.0254 C 0 0 0 0 0 0 -8.4193 3.1509 1.2983 C 0 0 0 0 0 0 -7.2517 3.9186 1.1213 C 0 0 0 0 0 0 -6.0507 3.3294 0.6651 C 0 0 0 0 0 0 -6.0607 1.9429 0.3904 C 0 0 0 0 0 0 -7.2255 1.1694 0.5658 C 0 0 0 0 0 0 -4.8198 4.1339 0.4918 C 0 0 0 0 0 0 -3.5389 3.5920 0.6815 C 0 0 0 0 0 0 -2.3990 4.4059 0.5076 C 0 0 0 0 0 0 -2.5911 5.7650 0.1360 C 0 0 0 0 0 0 -1.5177 6.6676 -0.0817 C 0 0 0 0 0 0 -1.7636 8.0014 -0.4555 C 0 0 0 0 0 0 -3.0837 8.4508 -0.6197 C 0 0 0 0 0 0 -4.1502 7.5588 -0.4101 C 0 0 0 0 0 0 -3.9261 6.2196 -0.0351 C 0 0 0 0 0 0 -4.9956 5.4201 0.1379 N 0 0 0 0 0 0 -1.0460 3.7949 0.7371 C 0 0 0 0 0 0 -0.2028 4.3534 1.4356 O 0 0 0 0 0 0 -0.8887 2.6296 0.0902 N 0 0 0 0 0 0 0.2055 1.7242 0.0684 C 0 0 0 0 0 0 0.1305 0.6606 -0.8562 C 0 0 0 0 0 0 1.1597 -0.2972 -0.9296 C 0 0 0 0 0 0 2.2813 -0.2128 -0.0786 C 0 0 0 0 0 0 2.3565 0.8506 0.8466 C 0 0 0 0 0 0 1.3293 1.8132 0.9252 C 0 0 0 0 0 0 3.3754 -1.2438 -0.1561 C 0 0 0 0 0 0 4.3552 -1.1396 0.6149 O 0 0 0 0 0 0 -12.6643 -3.9214 1.1813 H 0 0 0 0 0 0 -12.8633 -2.6653 2.3992 H 0 0 0 0 0 0 -13.3405 -2.3595 0.7294 H 0 0 0 0 0 0 -10.9347 -2.5651 0.0132 H 0 0 0 0 0 0 -10.4623 -2.8680 1.6673 H 0 0 0 0 0 0 -11.2901 -0.5865 2.3220 H 0 0 0 0 0 0 -11.7629 -0.2832 0.6681 H 0 0 0 0 0 0 -9.3840 -0.5057 -0.0648 H 0 0 0 0 0 0 -8.9051 -0.8135 1.6109 H 0 0 0 0 0 0 -9.3234 3.6263 1.6486 H 0 0 0 0 0 0 -7.2747 4.9763 1.3400 H 0 0 0 0 0 0 -5.1660 1.4596 0.0285 H 0 0 0 0 0 0 -7.1724 0.1161 0.3379 H 0 0 0 0 0 0 -3.4297 2.5678 1.0095 H 0 0 0 0 0 0 -0.4890 6.3592 0.0365 H 0 0 0 0 0 0 -0.9344 8.6780 -0.6136 H 0 0 0 0 0 0 -3.2779 9.4743 -0.9063 H 0 0 0 0 0 0 -5.1673 7.8938 -0.5374 H 0 0 0 0 0 0 -1.6760 2.3773 -0.4826 H 0 0 0 0 0 0 -0.7126 0.5612 -1.5224 H 0 0 0 0 0 0 1.1029 -1.1117 -1.6379 H 0 0 0 0 0 0 3.2154 0.9137 1.4998 H 0 0 0 0 0 0 1.4310 2.5994 1.6567 H 0 0 0 0 0 0 3.2639 -2.1718 -0.9886 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 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 21 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 22 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 21 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 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC02762009 > -21.8899 > 0.000107371 > 1 > ZINC02762009-8 $$$$ ZINC02816768 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.3793 -7.2461 -4.6531 C 0 0 0 0 0 0 3.8789 -8.4876 -3.4326 S 0 0 0 0 0 0 4.3699 -7.3836 -2.0779 C 0 0 0 0 0 0 4.8700 -8.1006 -0.8174 C 0 0 0 0 0 0 5.1527 -7.1598 0.3747 C 0 0 1 0 0 0 4.3016 -6.4963 0.5349 H 0 0 0 0 0 0 5.3826 -7.9096 1.6898 C 0 0 0 0 0 0 6.5752 -8.0153 2.0709 O 0 0 0 0 0 0 6.3587 -6.3738 0.1875 N 0 0 0 0 0 0 6.5044 -5.1773 -0.3780 C 0 0 0 0 0 0 5.5880 -4.6074 -0.9788 O 0 0 0 0 0 0 7.8508 -4.5108 -0.1814 C 0 0 0 0 0 0 9.0021 -5.3243 -0.0363 C 0 0 0 0 0 0 10.2775 -4.7585 0.1368 C 0 0 0 0 0 0 10.4255 -3.3627 0.1540 C 0 0 0 0 0 0 9.2999 -2.5347 -0.0010 C 0 0 0 0 0 0 8.0052 -3.0892 -0.1642 C 0 0 0 0 0 0 6.8559 -2.2647 -0.3444 N 0 0 0 0 0 0 6.6342 -0.9734 -0.0525 C 0 0 0 0 0 0 7.4896 -0.1705 0.3212 O 0 0 0 0 0 0 5.2272 -0.5114 -0.3166 C 0 0 0 0 0 0 4.9845 0.8284 -0.6864 C 0 0 0 0 0 0 3.6711 1.2797 -0.9237 C 0 0 0 0 0 0 2.5674 0.4085 -0.7890 C 0 0 0 0 0 0 2.8147 -0.9280 -0.4040 C 0 0 0 0 0 0 4.1254 -1.3852 -0.1645 C 0 0 0 0 0 0 1.1923 0.8832 -1.0377 C 0 0 0 0 0 0 0.1264 0.4881 -0.1977 C 0 0 0 0 0 0 -1.1873 0.9391 -0.4327 C 0 0 0 0 0 0 -1.4543 1.7952 -1.5169 C 0 0 0 0 0 0 -0.4044 2.1974 -2.3628 C 0 0 0 0 0 0 0.9075 1.7437 -2.1223 C 0 0 0 0 0 0 3.0425 -7.7324 -5.5683 H 0 0 0 0 0 0 2.5636 -6.6367 -4.2636 H 0 0 0 0 0 0 4.2172 -6.5920 -4.8954 H 0 0 0 0 0 0 3.5199 -6.7505 -1.8218 H 0 0 0 0 0 0 5.1496 -6.7247 -2.4574 H 0 0 0 0 0 0 5.7587 -8.6909 -1.0422 H 0 0 0 0 0 0 4.1084 -8.8179 -0.5072 H 0 0 0 0 0 0 7.0612 -6.7474 0.8277 H 0 0 0 0 0 0 8.9154 -6.4022 -0.0522 H 0 0 0 0 0 0 11.1393 -5.3992 0.2555 H 0 0 0 0 0 0 11.4034 -2.9233 0.2832 H 0 0 0 0 0 0 9.4600 -1.4679 0.0015 H 0 0 0 0 0 0 6.0382 -2.7747 -0.6625 H 0 0 0 0 0 0 5.8137 1.5147 -0.7866 H 0 0 0 0 0 0 3.5132 2.3117 -1.1997 H 0 0 0 0 0 0 1.9927 -1.6204 -0.2936 H 0 0 0 0 0 0 4.2680 -2.4131 0.1406 H 0 0 0 0 0 0 0.3174 -0.1628 0.6433 H 0 0 0 0 0 0 -1.9883 0.6266 0.2214 H 0 0 0 0 0 0 -2.4615 2.1406 -1.6994 H 0 0 0 0 0 0 -0.6036 2.8514 -3.1990 H 0 0 0 0 0 0 1.7020 2.0518 -2.7861 H 0 0 0 0 0 0 4.3783 -8.3460 2.2854 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 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 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 55 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 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 27 1 0 0 0 25 26 1 0 0 0 25 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 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02816768 > 5_S_9_7_4_6 > -12.4523 > 0.000113003 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC02816768-9 $$$$ ZINC02816769 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.3662 8.7456 -2.0821 C 0 0 0 0 0 0 -0.5822 7.8518 -0.5216 S 0 0 0 0 0 0 0.4525 6.4018 -0.8704 C 0 0 0 0 0 0 0.5185 5.3742 0.2666 C 0 0 0 0 0 0 1.2865 4.0830 -0.0923 C 0 0 2 0 0 0 0.9263 3.6881 -1.0433 H 0 0 0 0 0 0 1.1079 2.9705 0.9446 C 0 0 0 0 0 0 2.0667 2.7851 1.7352 O 0 0 0 0 0 0 2.7215 4.2914 -0.1599 N 0 0 0 0 0 0 3.4725 4.6458 -1.2006 C 0 0 0 0 0 0 2.9906 4.9995 -2.2814 O 0 0 0 0 0 0 4.9705 4.5218 -1.0096 C 0 0 0 0 0 0 5.5105 4.6884 0.2899 C 0 0 0 0 0 0 6.8941 4.5957 0.5219 C 0 0 0 0 0 0 7.7665 4.3472 -0.5495 C 0 0 0 0 0 0 7.2557 4.1912 -1.8499 C 0 0 0 0 0 0 5.8620 4.2696 -2.0990 C 0 0 0 0 0 0 5.3288 4.1355 -3.4146 N 0 0 0 0 0 0 5.8390 3.5871 -4.5284 C 0 0 0 0 0 0 6.9993 3.1979 -4.6639 O 0 0 0 0 0 0 4.8923 3.5640 -5.6972 C 0 0 0 0 0 0 3.4976 3.4196 -5.5112 C 0 0 0 0 0 0 2.6301 3.3870 -6.6205 C 0 0 0 0 0 0 3.1278 3.4862 -7.9387 C 0 0 0 0 0 0 4.5232 3.6146 -8.1178 C 0 0 0 0 0 0 5.3960 3.6486 -7.0124 C 0 0 0 0 0 0 2.2151 3.4505 -9.0979 C 0 0 0 0 0 0 2.4109 4.3116 -10.2017 C 0 0 0 0 0 0 1.5405 4.2804 -11.3090 C 0 0 0 0 0 0 0.4574 3.3824 -11.3277 C 0 0 0 0 0 0 0.2489 2.5185 -10.2369 C 0 0 0 0 0 0 1.1222 2.5548 -9.1322 C 0 0 0 0 0 0 0.6861 8.9802 -2.2437 H 0 0 0 0 0 0 -0.7206 8.1422 -2.9180 H 0 0 0 0 0 0 -0.9307 9.6776 -2.0631 H 0 0 0 0 0 0 1.4553 6.7610 -1.0974 H 0 0 0 0 0 0 0.0791 5.9193 -1.7741 H 0 0 0 0 0 0 -0.5019 5.0957 0.5353 H 0 0 0 0 0 0 0.9482 5.8241 1.1620 H 0 0 0 0 0 0 3.1287 3.8339 0.6573 H 0 0 0 0 0 0 4.8602 4.8867 1.1310 H 0 0 0 0 0 0 7.2816 4.7163 1.5232 H 0 0 0 0 0 0 8.8302 4.2785 -0.3770 H 0 0 0 0 0 0 7.9619 4.0182 -2.6469 H 0 0 0 0 0 0 4.3584 4.4230 -3.4888 H 0 0 0 0 0 0 3.0748 3.3279 -4.5198 H 0 0 0 0 0 0 1.5678 3.2896 -6.4489 H 0 0 0 0 0 0 4.9359 3.6751 -9.1138 H 0 0 0 0 0 0 6.4613 3.7384 -7.1729 H 0 0 0 0 0 0 3.2319 5.0134 -10.1959 H 0 0 0 0 0 0 1.7036 4.9488 -12.1416 H 0 0 0 0 0 0 -0.2123 3.3570 -12.1750 H 0 0 0 0 0 0 -0.5801 1.8260 -10.2446 H 0 0 0 0 0 0 0.9540 1.8800 -8.3053 H 0 0 0 0 0 0 0.0392 2.3294 0.9209 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 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 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 55 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 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 27 1 0 0 0 25 26 1 0 0 0 25 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 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02816769 > 5_R_9_7_4_6 > -12.4521 > 0.000104986 > 1 > 5_R_9_7_4_6 > 5_R_9_7_4_6 > ZINC02816769-10 $$$$ ZINC02975342 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5556 2.6116 -2.1158 C 0 0 0 0 0 0 -2.2871 2.0641 -0.9766 N 0 0 0 0 0 0 -3.6276 2.4266 -0.8602 C 0 0 0 0 0 0 -4.6398 1.6180 -0.4941 C 0 0 0 0 0 0 -6.0390 2.0386 -0.3415 C 0 0 0 0 0 0 -7.0902 1.1708 -0.2039 N 0 3 0 0 0 0 -8.1610 1.9485 -0.2040 C 0 0 0 0 0 0 -9.5468 1.6747 -0.0647 C 0 0 0 0 0 0 -10.5052 2.7169 -0.0652 C 0 0 0 0 0 0 -10.0822 4.0578 -0.2309 C 0 0 0 0 0 0 -8.7159 4.3682 -0.3817 C 0 0 0 0 0 0 -7.7918 3.3133 -0.3522 C 0 0 0 0 0 0 -6.4105 3.3535 -0.4794 O 0 0 0 0 0 0 -11.9297 2.4049 0.1278 C 0 0 0 0 0 0 -12.3459 1.6130 1.2207 C 0 0 0 0 0 0 -13.7076 1.3084 1.4124 C 0 0 0 0 0 0 -14.6710 1.7936 0.5088 C 0 0 0 0 0 0 -14.2696 2.5851 -0.5835 C 0 0 0 0 0 0 -12.9067 2.8890 -0.7702 C 0 0 0 0 0 0 -7.1704 -0.2926 -0.0716 C 0 0 0 0 0 0 -6.6966 -0.8349 1.2930 C 0 0 0 0 0 0 -7.3414 -0.2296 2.5602 C 0 0 0 0 0 0 -6.6766 1.3790 3.0893 S 0 0 0 0 0 0 -5.3667 1.4325 2.4302 O 0 0 0 0 0 0 -7.6503 2.3201 2.5250 O 0 0 0 0 0 0 -1.6337 1.3101 -0.0457 C 0 0 0 0 0 0 -0.4687 0.5805 -0.3910 C 0 0 0 0 0 0 0.2126 -0.1967 0.5667 C 0 0 0 0 0 0 -0.2559 -0.2557 1.8916 C 0 0 0 0 0 0 -1.4046 0.4690 2.2554 C 0 0 0 0 0 0 -2.0815 1.2474 1.2979 C 0 0 0 0 0 0 -1.4078 1.8461 -2.8782 H 0 0 0 0 0 0 -2.0886 3.4428 -2.5788 H 0 0 0 0 0 0 -0.5783 2.9847 -1.8058 H 0 0 0 0 0 0 -3.8094 3.4712 -1.0738 H 0 0 0 0 0 0 -4.4274 0.5854 -0.2627 H 0 0 0 0 0 0 -9.8889 0.6661 0.1008 H 0 0 0 0 0 0 -10.8155 4.8528 -0.2044 H 0 0 0 0 0 0 -8.3762 5.3888 -0.4717 H 0 0 0 0 0 0 -11.6165 1.2481 1.9311 H 0 0 0 0 0 0 -14.0120 0.7073 2.2574 H 0 0 0 0 0 0 -15.7163 1.5618 0.6561 H 0 0 0 0 0 0 -15.0081 2.9592 -1.2780 H 0 0 0 0 0 0 -12.6122 3.4926 -1.6163 H 0 0 0 0 0 0 -8.1853 -0.6279 -0.2767 H 0 0 0 0 0 0 -6.5540 -0.7203 -0.8633 H 0 0 0 0 0 0 -6.8889 -1.9077 1.3032 H 0 0 0 0 0 0 -5.6116 -0.7536 1.3695 H 0 0 0 0 0 0 -8.4232 -0.1454 2.5448 H 0 0 0 0 0 0 -7.0930 -0.8711 3.4038 H 0 0 0 0 0 0 -0.0868 0.5914 -1.3997 H 0 0 0 0 0 0 1.0951 -0.7510 0.2829 H 0 0 0 0 0 0 0.2628 -0.8521 2.6286 H 0 0 0 0 0 0 -1.7757 0.4356 3.2701 H 0 0 0 0 0 0 -2.9518 1.7998 1.6238 H 0 0 0 0 0 0 -6.6696 1.2704 4.5482 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 > ZINC02975342 > -70.911 > 0.000156403 > 1 > ZINC02975342-11 $$$$ ZINC03278661 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 14.2331 15.6030 2.2798 C 0 0 0 0 0 0 12.9816 14.7360 2.1321 C 0 0 0 0 0 0 13.3496 13.5273 1.4841 O 0 0 0 0 0 0 12.3685 12.5888 1.2479 C 0 0 0 0 0 0 12.7638 11.3996 0.6066 C 0 0 0 0 0 0 11.8274 10.3866 0.3260 C 0 0 0 0 0 0 10.4735 10.5385 0.6799 C 0 0 0 0 0 0 10.0703 11.7329 1.3253 C 0 0 0 0 0 0 11.0073 12.7467 1.6062 C 0 0 0 0 0 0 9.6267 9.4980 0.3672 O 0 0 0 0 0 0 8.2509 9.6194 0.7145 C 0 0 0 0 0 0 7.4273 8.4094 0.3115 C 0 0 0 0 0 0 7.9441 7.4255 -0.5588 C 0 0 0 0 0 0 7.1506 6.3215 -0.9319 C 0 0 0 0 0 0 5.8282 6.1925 -0.4523 C 0 0 0 0 0 0 5.3211 7.1736 0.4313 C 0 0 0 0 0 0 6.1127 8.2763 0.8024 C 0 0 0 0 0 0 4.9964 5.0035 -0.8473 C 0 0 0 0 0 0 5.5315 3.9279 -1.1330 O 0 0 0 0 0 0 3.6807 5.2307 -0.9475 N 0 0 0 0 0 0 2.7274 4.2731 -1.0428 N 0 0 0 0 0 0 1.5664 4.7793 -1.2413 C 0 0 0 0 0 0 0.3179 4.1526 -0.8200 C 0 0 0 0 0 0 0.1546 2.7507 -0.8039 C 0 0 0 0 0 0 -1.0553 2.1860 -0.3539 C 0 0 0 0 0 0 -2.0992 3.0214 0.0899 C 0 0 0 0 0 0 -1.9316 4.4205 0.0904 C 0 0 0 0 0 0 -0.7225 4.9939 -0.3546 C 0 0 0 0 0 0 -0.5784 6.3642 -0.3413 O 0 0 0 0 0 0 -0.2011 6.9297 0.9233 C 0 0 0 0 0 0 1.2986 7.2828 1.0296 C 0 0 0 0 0 0 1.9611 7.4886 -0.0154 O 0 0 0 0 0 0 13.9992 16.5458 2.7741 H 0 0 0 0 0 0 14.9926 15.0917 2.8715 H 0 0 0 0 0 0 14.6649 15.8316 1.3053 H 0 0 0 0 0 0 12.2325 15.2699 1.5453 H 0 0 0 0 0 0 12.5615 14.5273 3.1173 H 0 0 0 0 0 0 13.7977 11.2631 0.3270 H 0 0 0 0 0 0 12.1481 9.4805 -0.1661 H 0 0 0 0 0 0 9.0444 11.8972 1.6167 H 0 0 0 0 0 0 10.6516 13.6377 2.0992 H 0 0 0 0 0 0 7.8176 10.4931 0.2253 H 0 0 0 0 0 0 8.1529 9.7514 1.7933 H 0 0 0 0 0 0 8.9492 7.5117 -0.9438 H 0 0 0 0 0 0 7.5531 5.5679 -1.5936 H 0 0 0 0 0 0 4.3186 7.0950 0.8359 H 0 0 0 0 0 0 5.6935 9.0168 1.4684 H 0 0 0 0 0 0 3.3111 6.1598 -0.7165 H 0 0 0 0 0 0 1.4798 5.7821 -1.6646 H 0 0 0 0 0 0 0.9633 2.1133 -1.1318 H 0 0 0 0 0 0 -1.1762 1.1129 -0.3431 H 0 0 0 0 0 0 -3.0259 2.5908 0.4390 H 0 0 0 0 0 0 -2.7268 5.0624 0.4385 H 0 0 0 0 0 0 -0.7654 7.8510 1.0621 H 0 0 0 0 0 0 -0.4718 6.2741 1.7528 H 0 0 0 0 0 0 1.7837 7.3400 2.1789 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 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 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 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 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 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03278661 > 33.0674 > 0.00015502 > 1 > ZINC03278661-12 $$$$ ZINC03283841 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -6.3442 -0.6926 3.7600 C 0 0 0 0 0 0 -5.1723 -1.4737 3.7301 C 0 0 0 0 0 0 -3.9644 -0.9150 3.2679 C 0 0 0 0 0 0 -3.9262 0.4267 2.8340 C 0 0 0 0 0 0 -5.1010 1.2070 2.8652 C 0 0 0 0 0 0 -6.3076 0.6476 3.3278 C 0 0 0 0 0 0 -2.6299 1.0300 2.3309 C 0 0 0 0 0 0 -2.3440 0.6467 0.8706 C 0 0 0 0 0 0 -1.1437 1.3095 0.3772 N 0 0 0 0 0 0 0.1226 0.9077 0.5586 C 0 0 0 0 0 0 0.3385 -0.1718 1.1194 O 0 0 0 0 0 0 1.1462 1.8352 -0.0010 C 0 0 0 0 0 0 0.9401 3.1623 -0.2406 C 0 0 0 0 0 0 -0.2390 3.9877 0.0596 C 0 0 0 0 0 0 -0.9541 4.5937 -0.9923 C 0 0 0 0 0 0 -2.1438 5.2990 -0.7233 C 0 0 0 0 0 0 -2.6247 5.4189 0.5988 C 0 0 0 0 0 0 -1.8734 4.8589 1.6540 C 0 0 0 0 0 0 -0.6835 4.1544 1.3889 C 0 0 0 0 0 0 -3.9254 6.1214 0.8788 C 0 0 0 0 0 0 -4.3414 6.1598 2.0582 O 0 0 0 0 0 0 2.4917 1.2967 -0.3279 C 0 0 0 0 0 0 3.3836 1.9599 -0.8620 O 0 0 0 0 0 0 2.7375 0.0147 -0.0178 N 0 0 0 0 0 0 3.9902 -0.6865 -0.2582 C 0 0 0 0 0 0 3.9045 -2.1355 0.2403 C 0 0 0 0 0 0 5.1947 -2.8970 0.0045 C 0 0 0 0 0 0 5.3902 -3.6044 -1.2003 C 0 0 0 0 0 0 6.5907 -4.3074 -1.4208 C 0 0 0 0 0 0 7.5998 -4.3051 -0.4384 C 0 0 0 0 0 0 7.4081 -3.5986 0.7648 C 0 0 0 0 0 0 6.2080 -2.8954 0.9861 C 0 0 0 0 0 0 -7.2711 -1.1182 4.1149 H 0 0 0 0 0 0 -5.1991 -2.5009 4.0620 H 0 0 0 0 0 0 -3.0671 -1.5166 3.2459 H 0 0 0 0 0 0 -5.0821 2.2387 2.5363 H 0 0 0 0 0 0 -7.2022 1.2531 3.3498 H 0 0 0 0 0 0 -1.8134 0.7037 2.9763 H 0 0 0 0 0 0 -2.6837 2.1155 2.4297 H 0 0 0 0 0 0 -3.1808 0.9543 0.2423 H 0 0 0 0 0 0 -2.2544 -0.4358 0.7661 H 0 0 0 0 0 0 -1.2739 2.2250 -0.0391 H 0 0 0 0 0 0 1.7455 3.7350 -0.6798 H 0 0 0 0 0 0 -0.6182 4.4930 -2.0138 H 0 0 0 0 0 0 -2.7139 5.7416 -1.5283 H 0 0 0 0 0 0 -2.2354 4.9638 2.6674 H 0 0 0 0 0 0 -0.1370 3.7130 2.2092 H 0 0 0 0 0 0 1.9817 -0.4749 0.4571 H 0 0 0 0 0 0 4.2154 -0.6657 -1.3258 H 0 0 0 0 0 0 4.8008 -0.1596 0.2482 H 0 0 0 0 0 0 3.6713 -2.1529 1.3061 H 0 0 0 0 0 0 3.0873 -2.6574 -0.2598 H 0 0 0 0 0 0 4.6218 -3.6078 -1.9602 H 0 0 0 0 0 0 6.7374 -4.8469 -2.3452 H 0 0 0 0 0 0 8.5209 -4.8431 -0.6083 H 0 0 0 0 0 0 8.1822 -3.5939 1.5183 H 0 0 0 0 0 0 6.0693 -2.3526 1.9104 H 0 0 0 0 0 0 -4.5538 6.6225 -0.0798 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 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 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 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 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 2 0 0 0 20 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 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 M CHG 1 58 -1 M END > ZINC03283841 > 12.4947 > 4.65993e-05 > 1 > ZINC03283841-13 $$$$ ZINC03503827 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.0905 -2.8849 0.2279 C 0 0 0 0 0 0 5.2610 -3.8782 -0.3277 C 0 0 0 0 0 0 3.9099 -3.5945 -0.6026 C 0 0 0 0 0 0 3.3778 -2.3189 -0.3243 C 0 0 0 0 0 0 4.2162 -1.3219 0.2191 C 0 0 0 0 0 0 5.5677 -1.6054 0.4997 C 0 0 0 0 0 0 1.9110 -2.0434 -0.6311 C 0 0 0 0 0 0 1.0092 -2.2380 0.5038 N 0 0 0 0 0 0 1.0262 -1.6079 1.6905 C 0 0 0 0 0 0 1.7193 -0.5958 1.8348 O 0 0 0 0 0 0 0.1113 -2.1816 2.7204 C 0 0 0 0 0 0 -0.3352 -3.4690 2.7354 C 0 0 0 0 0 0 0.0107 -4.5781 1.8410 C 0 0 0 0 0 0 -0.9935 -5.1556 1.0411 C 0 0 0 0 0 0 -0.6555 -6.1171 0.0721 C 0 0 0 0 0 0 0.6893 -6.5157 -0.0928 C 0 0 0 0 0 0 1.6729 -6.0146 0.7795 C 0 0 0 0 0 0 1.3385 -5.0444 1.7413 C 0 0 0 0 0 0 1.0879 -7.3400 -1.1161 O 0 0 0 0 0 0 0.6540 -6.9524 -2.4283 C 0 0 0 0 0 0 1.1425 -5.5474 -2.8289 C 0 0 0 0 0 0 0.3291 -4.6014 -2.7170 O 0 0 0 0 0 0 -0.3570 -1.3054 3.8264 C 0 0 0 0 0 0 -1.1131 -1.6817 4.7265 O 0 0 0 0 0 0 0.0655 -0.0334 3.8327 N 0 0 0 0 0 0 -0.2625 0.9632 4.8383 C 0 0 0 0 0 0 0.4836 2.2761 4.6481 C 0 0 0 0 0 0 1.7602 2.3163 4.0408 C 0 0 0 0 0 0 2.4312 3.5439 3.8794 C 0 0 0 0 0 0 1.8361 4.7383 4.3283 C 0 0 0 0 0 0 0.5693 4.7039 4.9416 C 0 0 0 0 0 0 -0.1030 3.4765 5.1023 C 0 0 0 0 0 0 7.1271 -3.1035 0.4354 H 0 0 0 0 0 0 5.6530 -4.8580 -0.5576 H 0 0 0 0 0 0 3.2805 -4.3550 -1.0489 H 0 0 0 0 0 0 3.8190 -0.3393 0.4260 H 0 0 0 0 0 0 6.2012 -0.8391 0.9200 H 0 0 0 0 0 0 1.8065 -1.0236 -1.0021 H 0 0 0 0 0 0 1.5872 -2.6946 -1.4453 H 0 0 0 0 0 0 0.4254 -3.0609 0.4204 H 0 0 0 0 0 0 -1.0187 -3.7667 3.5182 H 0 0 0 0 0 0 -2.0154 -4.8144 1.1142 H 0 0 0 0 0 0 -1.4217 -6.4983 -0.5848 H 0 0 0 0 0 0 2.7014 -6.3167 0.6489 H 0 0 0 0 0 0 2.1188 -4.6132 2.3512 H 0 0 0 0 0 0 1.0623 -7.6673 -3.1421 H 0 0 0 0 0 0 -0.4294 -7.0142 -2.5266 H 0 0 0 0 0 0 0.7143 0.2254 3.0931 H 0 0 0 0 0 0 -1.3384 1.1430 4.8142 H 0 0 0 0 0 0 -0.0267 0.5704 5.8288 H 0 0 0 0 0 0 2.2392 1.4107 3.6948 H 0 0 0 0 0 0 3.4037 3.5656 3.4091 H 0 0 0 0 0 0 2.3519 5.6789 4.2018 H 0 0 0 0 0 0 0.1119 5.6193 5.2873 H 0 0 0 0 0 0 -1.0752 3.4594 5.5732 H 0 0 0 0 0 0 2.3262 -5.4340 -3.2148 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 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 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 56 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 27 1 0 0 0 26 49 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 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03503827 > 8.46299 > 7.26269e-05 > 1 > ZINC03503827-14 $$$$ ZINC03651502 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.6411 -0.4110 3.0314 C 0 0 0 0 0 0 0.8500 -1.2368 3.8536 C 0 0 0 0 0 0 -0.5145 -1.4234 3.5601 C 0 0 0 0 0 0 -1.0938 -0.7843 2.4434 C 0 0 0 0 0 0 -0.2989 0.0408 1.6213 C 0 0 0 0 0 0 1.0659 0.2273 1.9153 C 0 0 0 0 0 0 -2.5707 -0.9700 2.1343 C 0 0 0 0 0 0 -3.4925 0.1841 2.5866 C 0 0 1 0 0 0 -3.1477 1.1113 2.1236 H 0 0 0 0 0 0 -4.9469 -0.0252 2.1526 C 0 0 0 0 0 0 -5.7619 -0.4546 2.9752 O 0 0 0 0 0 0 -5.2063 0.2567 0.8695 N 0 0 0 0 0 0 -6.3539 0.1453 0.0796 C 0 0 0 0 0 0 -7.5905 -0.1318 0.5697 C 0 0 0 0 0 0 -8.8974 -0.2010 -0.1103 C 0 0 0 0 0 0 -9.2735 0.6852 -1.1426 C 0 0 0 0 0 0 -10.5389 0.5833 -1.7531 C 0 0 0 0 0 0 -11.4475 -0.4062 -1.3323 C 0 0 0 0 0 0 -11.0849 -1.2935 -0.3013 C 0 0 0 0 0 0 -9.8166 -1.1887 0.3037 C 0 0 0 0 0 0 -5.8669 0.4086 -1.3956 C 0 0 0 0 0 0 -4.6776 0.8098 -1.4827 O 0 0 0 0 0 0 -3.4529 0.3418 4.0359 N 0 0 0 0 0 0 -2.6696 1.2259 4.7366 C 0 0 0 0 0 0 -1.8710 2.0337 4.2649 O 0 0 0 0 0 0 -2.9093 1.0564 6.0416 O 0 0 0 0 0 0 -2.1342 1.7627 6.9980 C 0 0 0 0 0 0 -0.9059 0.9814 7.4305 C 0 0 0 0 0 0 -0.9480 0.1799 8.5902 C 0 0 0 0 0 0 0.1905 -0.5484 8.9889 C 0 0 0 0 0 0 1.3740 -0.4786 8.2279 C 0 0 0 0 0 0 1.4177 0.3180 7.0672 C 0 0 0 0 0 0 0.2797 1.0460 6.6692 C 0 0 0 0 0 0 2.6861 -0.2630 3.2583 H 0 0 0 0 0 0 1.2842 -1.7205 4.7159 H 0 0 0 0 0 0 -1.1204 -2.0460 4.2020 H 0 0 0 0 0 0 -0.7390 0.5401 0.7692 H 0 0 0 0 0 0 1.6666 0.8660 1.2849 H 0 0 0 0 0 0 -2.6677 -1.1060 1.0554 H 0 0 0 0 0 0 -2.9143 -1.9074 2.5741 H 0 0 0 0 0 0 -4.4552 0.5597 0.2424 H 0 0 0 0 0 0 -7.6862 -0.2963 1.6286 H 0 0 0 0 0 0 -8.5823 1.4455 -1.4756 H 0 0 0 0 0 0 -10.7991 1.2624 -2.5506 H 0 0 0 0 0 0 -12.4145 -0.4878 -1.8052 H 0 0 0 0 0 0 -11.7732 -2.0591 0.0226 H 0 0 0 0 0 0 -9.5389 -1.8759 1.0890 H 0 0 0 0 0 0 -4.1470 -0.1705 4.5591 H 0 0 0 0 0 0 -1.8367 2.7453 6.6280 H 0 0 0 0 0 0 -2.7600 1.9448 7.8716 H 0 0 0 0 0 0 -1.8570 0.1180 9.1707 H 0 0 0 0 0 0 0.1538 -1.1643 9.8755 H 0 0 0 0 0 0 2.2458 -1.0405 8.5298 H 0 0 0 0 0 0 2.3188 0.3666 6.4732 H 0 0 0 0 0 0 0.3116 1.6432 5.7676 H 0 0 0 0 0 0 -6.6422 0.1598 -2.3376 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 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 21 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 2 0 0 0 21 56 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 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 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03651502 > 8_S_23_10_7_9 > -40.7631 > 9.53689e-05 > 1 > 8_S_23_10_7_9 > 8_S_23_10_7_9 > ZINC03651502-15 $$$$ ZINC03776616 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.8157 3.2554 -2.6835 C 0 0 0 0 0 0 2.2238 2.3873 -1.5629 C 0 0 0 0 0 0 2.5417 2.9991 -0.1886 C 0 0 0 0 0 0 0.7065 2.1843 -1.7764 C 0 0 0 0 0 0 0.0156 1.1450 -0.8625 C 0 0 1 0 0 0 0.1657 1.4047 0.1857 H 0 0 0 0 0 0 -1.4996 1.0966 -1.0843 C 0 0 0 0 0 0 -1.9321 0.1781 -1.8214 O 0 0 0 0 0 0 0.5011 -0.2033 -1.1116 N 0 0 0 0 0 0 1.4144 -0.8890 -0.4288 C 0 0 0 0 0 0 2.1312 -0.4099 0.4533 O 0 0 0 0 0 0 1.5043 -2.3448 -0.7940 C 0 0 0 0 0 0 2.2779 -3.2409 -0.0019 C 0 0 0 0 0 0 2.1422 -4.4449 -0.6291 C 0 0 0 0 0 0 1.3072 -4.2507 -1.7183 N 0 0 0 0 0 0 0.9383 -2.9572 -1.8291 N 0 0 0 0 0 0 0.7939 -5.1955 -2.6943 C 0 0 0 0 0 0 1.5264 -5.0938 -4.0158 C 0 0 0 0 0 0 2.1109 -6.1304 -4.6438 C 0 0 0 0 0 0 2.8418 -6.0788 -5.9216 C 0 0 0 0 0 0 3.0292 -4.8775 -6.6418 C 0 0 0 0 0 0 3.7358 -4.8717 -7.8603 C 0 0 0 0 0 0 4.2717 -6.0723 -8.3864 C 0 0 0 0 0 0 4.0828 -7.2674 -7.6666 C 0 0 0 0 0 0 3.3764 -7.2726 -6.4486 C 0 0 0 0 0 0 4.9747 -6.1579 -9.5682 O 0 0 0 0 0 0 5.1738 -4.9656 -10.3133 C 0 0 0 0 0 0 2.7128 -5.7387 -0.2711 C 0 0 0 0 0 0 2.5754 -6.2404 1.0364 C 0 0 0 0 0 0 3.1469 -7.4828 1.3531 C 0 0 0 0 0 0 3.8343 -8.2252 0.4645 N 0 0 0 0 0 0 3.9815 -7.7387 -0.7820 C 0 0 0 0 0 0 3.4438 -6.5098 -1.1949 C 0 0 0 0 0 0 2.3675 4.2494 -2.6914 H 0 0 0 0 0 0 3.8928 3.3732 -2.5643 H 0 0 0 0 0 0 2.6410 2.8043 -3.6607 H 0 0 0 0 0 0 2.7132 1.4151 -1.6208 H 0 0 0 0 0 0 2.2187 2.3446 0.6210 H 0 0 0 0 0 0 3.6131 3.1545 -0.0642 H 0 0 0 0 0 0 2.0433 3.9596 -0.0562 H 0 0 0 0 0 0 0.5202 1.8917 -2.8108 H 0 0 0 0 0 0 0.1968 3.1414 -1.6528 H 0 0 0 0 0 0 -0.1553 -0.7173 -1.6961 H 0 0 0 0 0 0 2.8467 -3.0137 0.8863 H 0 0 0 0 0 0 0.8440 -6.2063 -2.2901 H 0 0 0 0 0 0 -0.2619 -4.9760 -2.8607 H 0 0 0 0 0 0 1.5481 -4.0984 -4.4341 H 0 0 0 0 0 0 2.0491 -7.1023 -4.1759 H 0 0 0 0 0 0 2.6370 -3.9416 -6.2739 H 0 0 0 0 0 0 3.8510 -3.9280 -8.3704 H 0 0 0 0 0 0 4.4853 -8.1907 -8.0558 H 0 0 0 0 0 0 3.2470 -8.2055 -5.9201 H 0 0 0 0 0 0 4.2247 -4.5261 -10.6232 H 0 0 0 0 0 0 5.7444 -4.2305 -9.7440 H 0 0 0 0 0 0 5.7404 -5.1954 -11.2155 H 0 0 0 0 0 0 2.0330 -5.6794 1.7838 H 0 0 0 0 0 0 3.0499 -7.8921 2.3479 H 0 0 0 0 0 0 4.5471 -8.3476 -1.4717 H 0 0 0 0 0 0 3.6026 -6.1548 -2.2025 H 0 0 0 0 0 0 -2.1905 1.9746 -0.5284 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 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 60 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 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 28 1 0 0 0 15 16 1 0 0 0 15 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 47 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 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 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 > ZINC03776616 > 5_S_9_7_4_6 > -51.82 > 0.000101835 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC03776616-16 $$$$ ZINC03782697 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.3361 -2.2861 -0.2124 C 0 0 0 0 0 0 2.6338 -0.7848 -0.1298 C 0 0 0 0 0 0 1.4298 0.0848 -0.5220 C 0 0 0 0 0 0 1.7453 1.5893 -0.4090 C 0 0 0 0 0 0 0.6055 2.4879 -0.8355 C 0 0 0 0 0 0 -0.6033 2.0801 -1.0106 N 0 0 0 0 0 0 -1.3699 3.1112 -1.4362 N 0 0 0 0 0 0 -0.6715 4.2511 -1.5480 C 0 0 0 0 0 0 -1.0617 5.3620 -1.9056 O 0 0 0 0 0 0 0.7531 3.9543 -1.1341 C 0 0 1 0 0 0 1.4082 4.1097 -1.9906 H 0 0 0 0 0 0 1.1717 4.8229 0.0766 C 0 0 0 0 0 0 2.6338 4.6563 0.4467 C 0 0 0 0 0 0 2.9860 4.1096 1.6976 C 0 0 0 0 0 0 4.3311 3.8113 1.9814 C 0 0 0 0 0 0 5.3402 4.0618 1.0293 C 0 0 0 0 0 0 4.9894 4.6739 -0.1915 C 0 0 0 0 0 0 3.6450 4.9718 -0.4843 C 0 0 0 0 0 0 6.7345 3.6757 1.3020 C 0 0 0 0 0 0 7.6321 4.7185 1.6268 C 0 0 0 0 0 0 8.9770 4.4575 1.9441 C 0 0 0 0 0 0 9.4454 3.1342 1.9434 C 0 0 0 0 0 0 8.5668 2.0855 1.6159 C 0 0 0 0 0 0 7.2125 2.3284 1.2816 C 0 0 0 0 0 0 6.3518 1.1340 0.9144 C 0 0 0 0 0 0 5.2738 1.2848 0.2985 O 0 0 0 0 0 0 -2.7873 2.8240 -1.6821 C 0 0 0 0 0 0 -3.6879 3.9967 -2.0442 C 0 0 0 0 0 0 -4.2710 4.7815 -1.0268 C 0 0 0 0 0 0 -5.1072 5.8650 -1.3597 C 0 0 0 0 0 0 -5.3625 6.1687 -2.7111 C 0 0 0 0 0 0 -4.7784 5.3907 -3.7295 C 0 0 0 0 0 0 -3.9421 4.3071 -3.3970 C 0 0 0 0 0 0 2.0594 -2.5778 -1.2253 H 0 0 0 0 0 0 3.2177 -2.8619 0.0714 H 0 0 0 0 0 0 1.5245 -2.5654 0.4592 H 0 0 0 0 0 0 3.4851 -0.5471 -0.7712 H 0 0 0 0 0 0 2.9608 -0.5324 0.8807 H 0 0 0 0 0 0 0.5835 -0.1639 0.1193 H 0 0 0 0 0 0 1.1337 -0.1536 -1.5442 H 0 0 0 0 0 0 2.6264 1.8145 -1.0128 H 0 0 0 0 0 0 2.0308 1.8163 0.6171 H 0 0 0 0 0 0 1.0119 5.8769 -0.1546 H 0 0 0 0 0 0 0.5390 4.6042 0.9383 H 0 0 0 0 0 0 2.2276 3.8497 2.4203 H 0 0 0 0 0 0 4.5933 3.3272 2.9103 H 0 0 0 0 0 0 5.7569 4.8606 -0.9271 H 0 0 0 0 0 0 3.3947 5.3913 -1.4467 H 0 0 0 0 0 0 7.2713 5.7359 1.6416 H 0 0 0 0 0 0 9.6429 5.2695 2.1930 H 0 0 0 0 0 0 10.4736 2.9161 2.1891 H 0 0 0 0 0 0 8.9304 1.0675 1.6084 H 0 0 0 0 0 0 -2.8474 2.0807 -2.4778 H 0 0 0 0 0 0 -3.1978 2.3416 -0.7941 H 0 0 0 0 0 0 -4.0674 4.5598 0.0107 H 0 0 0 0 0 0 -5.5447 6.4680 -0.5777 H 0 0 0 0 0 0 -5.9974 7.0043 -2.9663 H 0 0 0 0 0 0 -4.9636 5.6299 -4.7663 H 0 0 0 0 0 0 -3.4860 3.7219 -4.1822 H 0 0 0 0 0 0 6.7670 -0.0077 1.2207 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 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 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 19 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 25 1 0 0 0 25 26 2 0 0 0 25 60 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 CHG 1 60 -1 M END > ZINC03782697 > 10_S_8_5_12_11 > 31.7561 > 6.58991e-05 > 1 > 10_S_8_5_12_11 > 10_S_8_5_12_11 > ZINC03782697-17 $$$$ ZINC03790166 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.4234 10.2859 -3.7595 C 0 0 0 0 0 0 5.1279 10.2251 -2.3836 C 0 0 0 0 0 0 5.3081 9.0202 -1.6767 C 0 0 0 0 0 0 5.7854 7.8725 -2.3428 C 0 0 0 0 0 0 6.0775 7.9352 -3.7213 C 0 0 0 0 0 0 5.8976 9.1404 -4.4282 C 0 0 0 0 0 0 5.9743 6.5750 -1.5792 C 0 0 0 0 0 0 4.6782 5.7575 -1.4974 C 0 0 0 0 0 0 4.8692 4.4350 -0.7397 C 0 0 0 0 0 0 3.5599 3.6232 -0.6169 C 0 0 0 0 0 0 3.6687 2.2744 0.1612 C 0 0 2 0 0 0 2.3729 1.4407 0.1114 C 0 0 0 0 0 0 1.1065 2.0204 -0.1380 C 0 0 0 0 0 0 -0.0523 1.2214 -0.1896 C 0 0 0 0 0 0 0.0168 -0.1700 0.0152 C 0 0 0 0 0 0 1.2803 -0.7558 0.2712 C 0 0 0 0 0 0 2.4378 0.0440 0.3185 C 0 0 0 0 0 0 -1.1690 -0.8693 -0.0407 O 0 0 0 0 0 0 -1.1452 -2.2530 0.2880 C 0 0 0 0 0 0 -2.5438 -2.8456 0.2946 C 0 0 0 0 0 0 -3.6063 -2.1545 0.9060 C 0 0 0 0 0 0 -4.8855 -2.7347 0.8997 C 0 0 0 0 0 0 -5.0520 -3.9896 0.2836 C 0 0 0 0 0 0 -6.3199 -4.6077 0.2549 C 0 0 0 0 0 0 -6.4748 -5.8629 -0.3636 C 0 0 0 0 0 0 -5.3636 -6.4960 -0.9510 C 0 0 0 0 0 0 -4.1015 -5.8716 -0.9179 C 0 0 0 0 0 0 -3.9217 -4.6162 -0.3055 C 0 0 0 0 0 0 -2.6984 -4.0509 -0.2926 N 0 0 0 0 0 0 3.9921 2.5039 1.6735 C 0 0 0 0 0 0 4.5606 1.5798 2.3021 O 0 0 0 0 0 0 4.7144 1.5585 -0.4888 O 0 0 0 0 0 0 5.2837 11.2095 -4.3015 H 0 0 0 0 0 0 4.7604 11.1003 -1.8684 H 0 0 0 0 0 0 5.0756 8.9741 -0.6220 H 0 0 0 0 0 0 6.4371 7.0573 -4.2383 H 0 0 0 0 0 0 6.1216 9.1837 -5.4838 H 0 0 0 0 0 0 6.3336 6.8011 -0.5741 H 0 0 0 0 0 0 6.7583 5.9855 -2.0560 H 0 0 0 0 0 0 4.3112 5.5516 -2.5032 H 0 0 0 0 0 0 3.9084 6.3491 -0.9999 H 0 0 0 0 0 0 5.2539 4.6443 0.2597 H 0 0 0 0 0 0 5.6335 3.8383 -1.2376 H 0 0 0 0 0 0 3.1739 3.4289 -1.6167 H 0 0 0 0 0 0 2.8252 4.2621 -0.1262 H 0 0 0 0 0 0 1.0036 3.0850 -0.2747 H 0 0 0 0 0 0 -1.0089 1.6860 -0.3743 H 0 0 0 0 0 0 1.3983 -1.8129 0.4482 H 0 0 0 0 0 0 3.3946 -0.4059 0.5481 H 0 0 0 0 0 0 -0.5244 -2.7917 -0.4302 H 0 0 0 0 0 0 -0.7166 -2.3995 1.2807 H 0 0 0 0 0 0 -3.4279 -1.1888 1.3602 H 0 0 0 0 0 0 -5.7184 -2.2230 1.3577 H 0 0 0 0 0 0 -7.1728 -4.1223 0.7055 H 0 0 0 0 0 0 -7.4451 -6.3401 -0.3878 H 0 0 0 0 0 0 -5.4767 -7.4593 -1.4271 H 0 0 0 0 0 0 -3.2447 -6.3495 -1.3659 H 0 0 0 0 0 0 4.3668 1.2903 -1.3167 H 0 0 0 0 0 0 3.6484 3.5950 2.1873 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 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 30 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 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 59 1 0 0 0 32 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03790166 > 11_S_32_30_12_10 > 28.3488 > 8.44228e-05 > 1 > 11_S_32_30_12_10 > 11_S_32_30_12_10 > ZINC03790166-18 $$$$ ZINC03791450 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6630 3.2134 -2.0239 C 0 0 0 0 0 0 -0.6425 3.2374 -0.6155 C 0 0 0 0 0 0 -0.4643 2.0412 0.1068 C 0 0 0 0 0 0 -0.3045 0.8177 -0.5743 C 0 0 0 0 0 0 -0.3220 0.7971 -1.9849 C 0 0 0 0 0 0 -0.5021 1.9927 -2.7085 C 0 0 0 0 0 0 -0.1370 -0.3241 0.1214 N 0 0 0 0 0 0 -1.0702 -1.0218 0.8004 C 0 0 0 0 0 0 -1.0004 -1.1429 2.2050 C 0 0 0 0 0 0 -1.9754 -1.8803 2.9048 C 0 0 0 0 0 0 -3.0292 -2.4981 2.2039 C 0 0 0 0 0 0 -3.1076 -2.3752 0.8030 C 0 0 0 0 0 0 -2.1310 -1.6383 0.1041 C 0 0 0 0 0 0 1.1614 -0.8614 0.1246 N 0 0 0 0 0 0 2.1444 -0.4386 0.9382 C 0 0 0 0 0 0 2.0084 0.4731 1.7532 O 0 0 0 0 0 0 3.4848 -1.1581 0.8202 C 0 0 0 0 0 0 3.7106 -2.1249 1.9991 C 0 0 0 0 0 0 5.1111 -2.7865 2.0291 C 0 0 2 0 0 0 5.8577 -1.9985 2.1384 H 0 0 0 0 0 0 5.3979 -3.5088 0.6930 C 0 0 0 0 0 0 6.5591 -4.4952 0.7864 C 0 0 0 0 0 0 6.2447 -5.5814 1.8144 C 0 0 0 0 0 0 5.8119 -5.0092 3.1568 C 0 0 0 0 0 0 5.2993 -3.6865 3.2614 C 0 0 0 0 0 0 4.9879 -3.1804 4.5439 C 0 0 0 0 0 0 5.1295 -3.9836 5.6884 C 0 0 0 0 0 0 5.5923 -5.3048 5.5706 C 0 0 0 0 0 0 5.9411 -5.8291 4.3036 C 0 0 0 0 0 0 6.4088 -7.1116 4.1127 O 0 0 0 0 0 0 6.5367 -7.9758 5.2414 C 0 0 0 0 0 0 7.0528 -9.3668 4.8495 C 0 0 0 0 0 0 7.3238 -9.5949 3.6484 O 0 0 0 0 0 0 -0.7977 4.1314 -2.5776 H 0 0 0 0 0 0 -0.7575 4.1713 -0.0854 H 0 0 0 0 0 0 -0.4342 2.0579 1.1871 H 0 0 0 0 0 0 -0.1988 -0.1370 -2.5118 H 0 0 0 0 0 0 -0.5145 1.9723 -3.7882 H 0 0 0 0 0 0 -0.1958 -0.6680 2.7482 H 0 0 0 0 0 0 -1.9102 -1.9715 3.9791 H 0 0 0 0 0 0 -3.7753 -3.0659 2.7412 H 0 0 0 0 0 0 -3.9151 -2.8476 0.2634 H 0 0 0 0 0 0 -2.1956 -1.5479 -0.9699 H 0 0 0 0 0 0 1.3020 -1.6393 -0.5014 H 0 0 0 0 0 0 3.5328 -1.6822 -0.1339 H 0 0 0 0 0 0 4.2708 -0.4027 0.8040 H 0 0 0 0 0 0 3.5413 -1.5651 2.9182 H 0 0 0 0 0 0 2.9469 -2.9041 1.9833 H 0 0 0 0 0 0 4.5126 -4.0689 0.3881 H 0 0 0 0 0 0 5.5945 -2.7842 -0.0969 H 0 0 0 0 0 0 7.4669 -3.9668 1.0801 H 0 0 0 0 0 0 6.7594 -4.9509 -0.1836 H 0 0 0 0 0 0 7.1246 -6.2139 1.9451 H 0 0 0 0 0 0 5.4498 -6.2350 1.4538 H 0 0 0 0 0 0 4.6393 -2.1672 4.6691 H 0 0 0 0 0 0 4.8806 -3.5880 6.6615 H 0 0 0 0 0 0 5.6829 -5.8979 6.4673 H 0 0 0 0 0 0 7.2349 -7.5520 5.9637 H 0 0 0 0 0 0 5.5705 -8.1038 5.7302 H 0 0 0 0 0 0 7.1701 -10.1947 5.7808 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 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 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 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 25 1 0 0 0 19 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 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 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 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 > ZINC03791450 > 19_S_25_18_21_20 > 23.2992 > 0.000102386 > 1 > 19_S_25_18_21_20 > 19_S_25_18_21_20 > ZINC03791450-19 $$$$ ZINC03793193 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.1371 -8.8167 -2.1155 C 0 0 0 0 0 0 1.1242 -9.0873 -1.2672 C 0 0 2 0 0 0 2.0236 -8.9229 -1.8595 H 0 0 0 0 0 0 1.2067 -10.5688 -0.8391 C 0 0 0 0 0 0 2.1328 -10.8864 -0.0601 O 0 0 0 0 0 0 1.1157 -8.2407 -0.1124 O 0 0 0 0 0 0 1.5149 -6.9249 -0.2146 C 0 0 0 0 0 0 1.9445 -6.2954 -1.4098 C 0 0 0 0 0 0 2.3305 -4.9401 -1.4065 C 0 0 0 0 0 0 2.2970 -4.1950 -0.2114 C 0 0 0 0 0 0 1.8689 -4.8132 0.9798 C 0 0 0 0 0 0 1.4838 -6.1677 0.9730 C 0 0 0 0 0 0 2.7048 -2.7384 -0.2029 C 0 0 0 0 0 0 1.5792 -1.8666 0.0806 N 0 0 0 0 0 0 1.5837 -0.5274 0.2136 C 0 0 0 0 0 0 2.7726 0.2239 0.0991 C 0 0 0 0 0 0 2.7407 1.6229 0.2471 C 0 0 0 0 0 0 1.5251 2.2823 0.5114 C 0 0 0 0 0 0 0.3229 1.5413 0.6299 C 0 0 0 0 0 0 0.3696 0.1401 0.4763 C 0 0 0 0 0 0 -0.9108 2.0983 0.8888 O 0 0 0 0 0 0 -0.9858 3.5016 1.1144 C 0 0 0 0 0 0 -2.4018 3.9505 1.4336 C 0 0 0 0 0 0 -3.2851 3.1073 2.1335 C 0 0 0 0 0 0 -4.5824 3.5683 2.4131 C 0 0 0 0 0 0 -4.9439 4.8605 1.9869 C 0 0 0 0 0 0 -6.2367 5.3616 2.2473 C 0 0 0 0 0 0 -6.5873 6.6553 1.8169 C 0 0 0 0 0 0 -5.6466 7.4437 1.1286 C 0 0 0 0 0 0 -4.3579 6.9356 0.8729 C 0 0 0 0 0 0 -3.9846 5.6443 1.2926 C 0 0 0 0 0 0 -2.7415 5.1921 1.0307 N 0 0 0 0 0 0 -0.1427 -9.4431 -3.0076 H 0 0 0 0 0 0 -1.0345 -9.0528 -1.5437 H 0 0 0 0 0 0 -0.2044 -7.7790 -2.4330 H 0 0 0 0 0 0 1.9835 -6.8325 -2.3441 H 0 0 0 0 0 0 2.6506 -4.4778 -2.3282 H 0 0 0 0 0 0 1.8380 -4.2514 1.9016 H 0 0 0 0 0 0 1.1616 -6.6447 1.8870 H 0 0 0 0 0 0 3.1417 -2.4705 -1.1660 H 0 0 0 0 0 0 3.4792 -2.5981 0.5528 H 0 0 0 0 0 0 0.6952 -2.3524 0.1531 H 0 0 0 0 0 0 3.7170 -0.2592 -0.1021 H 0 0 0 0 0 0 3.6545 2.1912 0.1571 H 0 0 0 0 0 0 1.5454 3.3562 0.6164 H 0 0 0 0 0 0 -0.5481 -0.4223 0.5659 H 0 0 0 0 0 0 -0.3480 3.7839 1.9531 H 0 0 0 0 0 0 -0.6363 4.0349 0.2284 H 0 0 0 0 0 0 -2.9671 2.1186 2.4364 H 0 0 0 0 0 0 -5.2833 2.9398 2.9419 H 0 0 0 0 0 0 -6.9601 4.7574 2.7745 H 0 0 0 0 0 0 -7.5780 7.0426 2.0136 H 0 0 0 0 0 0 -5.9119 8.4368 0.7954 H 0 0 0 0 0 0 -3.6328 7.5340 0.3445 H 0 0 0 0 0 0 0.3767 -11.3750 -1.3206 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 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 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 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 32 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 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 M CHG 1 55 -1 M END > ZINC03793193 > 2_R_6_4_1_3 > 5.46973 > 7.06456e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03793193-20 $$$$ ZINC03820541 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.2374 -7.8789 6.1927 C 0 0 0 0 0 0 -3.9845 -6.4984 5.6237 C 0 0 0 0 0 0 -2.7017 -6.1477 5.1593 C 0 0 0 0 0 0 -2.4684 -4.8635 4.6298 C 0 0 0 0 0 0 -3.5097 -3.9081 4.5606 C 0 0 0 0 0 0 -4.7985 -4.2767 5.0179 C 0 0 0 0 0 0 -5.0327 -5.5604 5.5484 C 0 0 0 0 0 0 -3.2192 -2.5624 3.9701 C 0 0 0 0 0 0 -2.2621 -2.3957 3.2095 O 0 0 0 0 0 0 -4.1156 -1.3904 4.3110 C 0 0 0 0 0 0 -4.6757 -1.2123 5.5166 N 0 0 0 0 0 0 -5.3343 -0.0114 5.3843 C 0 0 0 0 0 0 -6.1069 0.7094 6.3185 C 0 0 0 0 0 0 -6.6969 1.9402 5.9591 C 0 0 0 0 0 0 -6.5212 2.4611 4.6599 C 0 0 0 0 0 0 -5.7572 1.7516 3.7117 C 0 0 0 0 0 0 -5.1723 0.5251 4.0787 C 0 0 0 0 0 0 -4.3856 -0.4015 3.4040 N 0 0 0 0 0 0 -3.9817 -0.2771 2.0070 C 0 0 0 0 0 0 -2.7389 0.6111 1.8480 C 0 0 0 0 0 0 -2.2682 0.6998 0.3901 C 0 0 0 0 0 0 -1.1341 1.6901 0.2192 C 0 0 0 0 0 0 0.1825 1.3319 0.5704 C 0 0 0 0 0 0 1.2258 2.2646 0.4196 C 0 0 0 0 0 0 0.9586 3.5539 -0.0821 C 0 0 0 0 0 0 -0.3610 3.9255 -0.4411 C 0 0 0 0 0 0 -1.3949 2.9823 -0.2821 C 0 0 0 0 0 0 -0.7293 5.1552 -0.9440 O 0 0 0 0 0 0 0.2455 6.1929 -1.0944 C 0 0 1 0 0 0 0.9157 6.2184 -0.2359 H 0 0 0 0 0 0 1.0430 5.9661 -2.3968 C 0 0 0 0 0 0 -0.4435 7.5754 -1.0956 C 0 0 0 0 0 0 -1.3152 7.7842 -0.2225 O 0 0 0 0 0 0 -3.3367 -8.2786 6.6594 H 0 0 0 0 0 0 -5.0226 -7.8500 6.9488 H 0 0 0 0 0 0 -4.5467 -8.5609 5.4005 H 0 0 0 0 0 0 -1.8906 -6.8602 5.2052 H 0 0 0 0 0 0 -1.4783 -4.6114 4.2752 H 0 0 0 0 0 0 -5.6239 -3.5811 4.9675 H 0 0 0 0 0 0 -6.0225 -5.8194 5.8962 H 0 0 0 0 0 0 -6.2318 0.3098 7.3124 H 0 0 0 0 0 0 -7.2799 2.4918 6.6839 H 0 0 0 0 0 0 -6.9653 3.4114 4.3922 H 0 0 0 0 0 0 -5.6084 2.1524 2.7199 H 0 0 0 0 0 0 -4.8138 0.1535 1.4482 H 0 0 0 0 0 0 -3.8189 -1.2628 1.5718 H 0 0 0 0 0 0 -1.9239 0.2356 2.4680 H 0 0 0 0 0 0 -2.9630 1.6146 2.2136 H 0 0 0 0 0 0 -3.0972 0.9964 -0.2540 H 0 0 0 0 0 0 -1.9411 -0.2797 0.0392 H 0 0 0 0 0 0 0.3932 0.3472 0.9614 H 0 0 0 0 0 0 2.2351 1.9952 0.6915 H 0 0 0 0 0 0 1.7825 4.2423 -0.1843 H 0 0 0 0 0 0 -2.4001 3.2750 -0.5479 H 0 0 0 0 0 0 1.5228 4.9908 -2.4212 H 0 0 0 0 0 0 0.3825 6.0377 -3.2609 H 0 0 0 0 0 0 1.8170 6.7250 -2.5120 H 0 0 0 0 0 0 -0.0690 8.4227 -1.9398 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 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 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 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 31 55 1 0 0 0 31 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 > ZINC03820541 > 29_S_28_32_31_30 > 65.5358 > 5.33645e-05 > 1 > 29_S_28_32_31_30 > 29_S_28_32_31_30 > ZINC03820541-21 $$$$ ZINC03820541 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.7860 -6.4866 7.6389 C 0 0 0 0 0 0 -3.9562 -5.5265 6.4792 C 0 0 0 0 0 0 -2.9650 -4.5623 6.2073 C 0 0 0 0 0 0 -3.1182 -3.6782 5.1221 C 0 0 0 0 0 0 -4.2718 -3.7452 4.3052 C 0 0 0 0 0 0 -5.2494 -4.7298 4.5670 C 0 0 0 0 0 0 -5.0951 -5.6125 5.6533 C 0 0 0 0 0 0 -4.4621 -2.8124 3.1619 C 0 0 0 0 0 0 -4.7316 -3.2315 2.0387 O 0 0 0 0 0 0 -4.3535 -1.3536 3.4871 C 0 0 0 0 0 0 -4.2034 0.5345 4.6997 C 0 0 0 0 0 0 -4.1042 1.4810 5.7186 C 0 0 0 0 0 0 -3.9251 2.8236 5.3152 C 0 0 0 0 0 0 -3.8854 3.1752 3.9532 C 0 0 0 0 0 0 -4.0125 2.2113 2.9349 C 0 0 0 0 0 0 -4.1607 0.8881 3.3297 C 0 0 0 0 0 0 -4.2682 -0.3098 2.6091 N 0 0 0 0 0 0 -4.2265 -0.2423 1.1362 C 0 0 0 0 0 0 -2.7849 -0.0987 0.6243 C 0 0 0 0 0 0 -2.6950 0.2328 -0.8764 C 0 0 0 0 0 0 -1.5573 1.1963 -1.1441 C 0 0 0 0 0 0 -0.3201 0.7557 -1.6575 C 0 0 0 0 0 0 0.7372 1.6748 -1.8205 C 0 0 0 0 0 0 0.5659 3.0259 -1.4538 C 0 0 0 0 0 0 -0.6678 3.4656 -0.9341 C 0 0 0 0 0 0 -1.7311 2.5541 -0.8115 C 0 0 0 0 0 0 -0.8423 4.7724 -0.5575 O 0 0 0 0 0 0 -0.5157 5.0471 0.8096 C 0 0 1 0 0 0 0.3898 4.5066 1.0913 H 0 0 0 0 0 0 -0.2485 6.5518 0.9283 C 0 0 0 0 0 0 -1.6397 4.6584 1.7956 C 0 0 0 0 0 0 -1.3160 4.3919 2.9750 O 0 0 0 0 0 0 -3.1918 -6.0386 8.4360 H 0 0 0 0 0 0 -4.7525 -6.7675 8.0585 H 0 0 0 0 0 0 -3.2817 -7.3938 7.3047 H 0 0 0 0 0 0 -2.0763 -4.5103 6.8217 H 0 0 0 0 0 0 -2.3321 -2.9643 4.9136 H 0 0 0 0 0 0 -6.1224 -4.8139 3.9331 H 0 0 0 0 0 0 -5.8499 -6.3632 5.8436 H 0 0 0 0 0 0 -4.1171 1.2228 6.7665 H 0 0 0 0 0 0 -3.7789 3.6109 6.0440 H 0 0 0 0 0 0 -3.6826 4.2019 3.6568 H 0 0 0 0 0 0 -3.9029 2.5363 1.9060 H 0 0 0 0 0 0 -4.8347 0.6071 0.8194 H 0 0 0 0 0 0 -4.7029 -1.1248 0.7110 H 0 0 0 0 0 0 -2.1932 -0.9874 0.8449 H 0 0 0 0 0 0 -2.3109 0.7087 1.1855 H 0 0 0 0 0 0 -3.6134 0.7096 -1.2222 H 0 0 0 0 0 0 -2.5805 -0.6760 -1.4682 H 0 0 0 0 0 0 -0.1729 -0.2830 -1.9144 H 0 0 0 0 0 0 1.6867 1.3424 -2.2123 H 0 0 0 0 0 0 1.3790 3.7278 -1.5622 H 0 0 0 0 0 0 -2.6728 2.9052 -0.4148 H 0 0 0 0 0 0 0.5727 6.8534 0.2803 H 0 0 0 0 0 0 -1.1336 7.1219 0.6452 H 0 0 0 0 0 0 0.0095 6.8196 1.9532 H 0 0 0 0 0 0 -2.8276 4.6303 1.3975 O 0 5 0 0 0 0 -4.3351 -0.8525 4.7547 N 0 3 0 0 0 0 -4.3879 -1.4412 5.5750 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 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 8 10 1 0 0 0 10 17 1 0 0 0 10 58 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 58 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 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 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03820541 > 28_S_27_31_30_29 > 9.0225 > 8.50646e-05 > 1 > 28_S_27_31_30_29 > 28_S_27_31_30_29 > ZINC03820541-22 $$$$ ZINC03853151 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.7499 4.3476 -0.4989 C 0 0 0 0 0 0 5.3122 4.4433 0.0254 C 0 0 0 0 0 0 4.7804 5.8635 -0.0166 C 0 0 0 0 0 0 3.4966 6.2810 0.0181 C 0 0 0 0 0 0 2.2600 5.5286 0.1336 C 0 0 0 0 0 0 2.1062 4.2282 0.4857 C 0 0 0 0 0 0 0.8803 3.4494 0.7372 C 0 0 0 0 0 0 0.7809 2.1530 0.1934 C 0 0 0 0 0 0 -0.3589 1.3614 0.4315 C 0 0 0 0 0 0 -1.4209 1.8435 1.2199 C 0 0 0 0 0 0 -1.3218 3.1447 1.7705 C 0 0 0 0 0 0 -0.1793 3.9341 1.5339 C 0 0 0 0 0 0 -2.4922 0.9977 1.4046 O 0 0 0 0 0 0 -3.5877 1.4552 2.1899 C 0 0 0 0 0 0 -4.6781 0.4098 2.3402 C 0 0 0 0 0 0 -5.9969 0.8125 2.6383 C 0 0 0 0 0 0 -7.0112 -0.1507 2.8124 C 0 0 0 0 0 0 -6.7224 -1.5280 2.6972 C 0 0 0 0 0 0 -5.4000 -1.9261 2.4019 C 0 0 0 0 0 0 -4.3826 -0.9656 2.2271 C 0 0 0 0 0 0 -7.8068 -2.5548 2.8907 C 0 0 0 0 0 0 -7.5134 -3.7670 2.7846 O 0 0 0 0 0 0 1.1775 6.4713 -0.1559 C 0 0 0 0 0 0 -0.0200 6.2427 -0.3187 O 0 0 0 0 0 0 1.7602 7.6900 -0.2619 N 0 0 0 0 0 0 3.1354 7.5897 -0.1283 N 0 0 0 0 0 0 3.7131 8.2224 -0.6587 H 0 0 0 0 0 0 1.1411 8.9526 -0.5081 C 0 0 0 0 0 0 1.8403 9.9543 -1.2236 C 0 0 0 0 0 0 1.2512 11.2127 -1.4561 C 0 0 0 0 0 0 -0.0410 11.4875 -0.9713 C 0 0 0 0 0 0 -0.7432 10.5023 -0.2529 C 0 0 0 0 0 0 -0.1552 9.2440 -0.0201 C 0 0 0 0 0 0 7.4334 4.9486 0.1018 H 0 0 0 0 0 0 7.1043 3.3168 -0.4685 H 0 0 0 0 0 0 6.8179 4.6893 -1.5323 H 0 0 0 0 0 0 5.2704 4.0789 1.0526 H 0 0 0 0 0 0 4.6804 3.7989 -0.5860 H 0 0 0 0 0 0 5.5489 6.6191 -0.0981 H 0 0 0 0 0 0 2.9898 3.6652 0.7232 H 0 0 0 0 0 0 1.5804 1.7571 -0.4150 H 0 0 0 0 0 0 -0.4244 0.3707 0.0065 H 0 0 0 0 0 0 -2.1079 3.5619 2.3800 H 0 0 0 0 0 0 -0.1238 4.9193 1.9717 H 0 0 0 0 0 0 -3.2466 1.7200 3.1917 H 0 0 0 0 0 0 -4.0196 2.3465 1.7318 H 0 0 0 0 0 0 -6.2398 1.8592 2.7375 H 0 0 0 0 0 0 -8.0234 0.1526 3.0401 H 0 0 0 0 0 0 -5.1792 -2.9806 2.3154 H 0 0 0 0 0 0 -3.3770 -1.2917 2.0084 H 0 0 0 0 0 0 2.8271 9.7667 -1.6168 H 0 0 0 0 0 0 1.7895 11.9676 -2.0105 H 0 0 0 0 0 0 -0.4950 12.4516 -1.1510 H 0 0 0 0 0 0 -1.7358 10.7078 0.1212 H 0 0 0 0 0 0 -0.7120 8.5057 0.5393 H 0 0 0 0 0 0 -8.9656 -2.1613 3.1547 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 2 0 0 0 3 39 1 0 0 0 4 26 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 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 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 2 0 0 0 21 56 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 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 CHG 1 56 -1 M END > ZINC03853151 > 63.0668 > 5.19333e-05 > 1 > ZINC03853151-23 $$$$ ZINC03859007 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2455 -2.3430 -3.2652 C 0 0 0 0 0 0 -0.8272 -1.7775 -3.1755 C 0 0 0 0 0 0 -0.8232 -0.7397 -2.2066 O 0 0 0 0 0 0 0.3599 -0.0730 -1.9514 C 0 0 0 0 0 0 1.5778 -0.3784 -2.6042 C 0 0 0 0 0 0 2.7503 0.3320 -2.2985 C 0 0 0 0 0 0 2.7470 1.3584 -1.3323 C 0 0 0 0 0 0 1.5329 1.6852 -0.6769 C 0 0 0 0 0 0 0.3452 0.9659 -0.9882 C 0 0 0 0 0 0 -0.8601 1.2918 -0.3246 C 0 0 0 0 0 0 -0.8956 2.3160 0.6394 C 0 0 0 0 0 0 0.2771 3.0250 0.9511 C 0 0 0 0 0 0 1.4833 2.7112 0.2982 C 0 0 0 0 0 0 4.0072 2.0675 -1.0372 C 0 0 0 0 0 0 5.1691 1.4962 -0.6456 C 0 0 0 0 0 0 6.3320 2.3661 -0.4211 C 0 0 0 0 0 0 6.3715 3.5597 -0.7154 O 0 0 0 0 0 0 7.3430 1.7555 0.2086 N 0 0 0 0 0 0 8.5727 2.3931 0.6743 C 0 0 0 0 0 0 9.3948 1.4009 1.5213 C 0 0 0 0 0 0 10.6301 2.0342 2.1652 C 0 0 0 0 0 0 10.9292 3.2079 1.8576 O 0 0 0 0 0 0 5.2145 0.1128 -0.4122 N 0 0 0 0 0 0 5.9673 -0.7767 -1.0759 C 0 0 0 0 0 0 6.8161 -0.4783 -1.9114 O 0 0 0 0 0 0 5.7244 -2.2083 -0.6977 C 0 0 0 0 0 0 4.4183 -2.6783 -0.4195 C 0 0 0 0 0 0 4.2072 -4.0288 -0.0776 C 0 0 0 0 0 0 5.2957 -4.9200 -0.0196 C 0 0 0 0 0 0 6.5951 -4.4632 -0.3117 C 0 0 0 0 0 0 6.8068 -3.1136 -0.6553 C 0 0 0 0 0 0 -2.5662 -2.7434 -2.3033 H 0 0 0 0 0 0 -2.9547 -1.5691 -3.5595 H 0 0 0 0 0 0 -2.3000 -3.1465 -3.9996 H 0 0 0 0 0 0 -0.5245 -1.3909 -4.1499 H 0 0 0 0 0 0 -0.1343 -2.5702 -2.8887 H 0 0 0 0 0 0 1.6447 -1.1531 -3.3517 H 0 0 0 0 0 0 3.6650 0.0898 -2.8214 H 0 0 0 0 0 0 -1.7696 0.7553 -0.5515 H 0 0 0 0 0 0 -1.8225 2.5557 1.1396 H 0 0 0 0 0 0 0.2550 3.8110 1.6921 H 0 0 0 0 0 0 2.3680 3.2720 0.5626 H 0 0 0 0 0 0 3.9732 3.1397 -1.1839 H 0 0 0 0 0 0 7.2638 0.7664 0.3665 H 0 0 0 0 0 0 9.1595 2.7370 -0.1789 H 0 0 0 0 0 0 8.3286 3.2781 1.2653 H 0 0 0 0 0 0 8.7856 0.9943 2.3278 H 0 0 0 0 0 0 9.7292 0.5622 0.9118 H 0 0 0 0 0 0 4.5152 -0.2570 0.2093 H 0 0 0 0 0 0 3.5677 -2.0138 -0.4766 H 0 0 0 0 0 0 3.2090 -4.3822 0.1372 H 0 0 0 0 0 0 5.1351 -5.9553 0.2440 H 0 0 0 0 0 0 7.4324 -5.1452 -0.2730 H 0 0 0 0 0 0 7.8064 -2.7666 -0.8822 H 0 0 0 0 0 0 11.2575 1.3108 2.9674 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 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 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 23 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 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 23 24 1 0 0 0 23 49 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 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 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03859007 > -4.08169 > 5.17232e-05 > 1 > ZINC03859007-24 $$$$ ZINC03866818 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -10.5730 6.1045 4.6802 C 0 0 0 0 0 0 -9.2005 5.4292 4.6866 C 0 0 0 0 0 0 -8.5353 5.7584 3.4760 O 0 0 0 0 0 0 -7.2713 5.2514 3.2661 C 0 0 0 0 0 0 -6.6397 5.5941 2.0556 C 0 0 0 0 0 0 -5.3480 5.1208 1.7576 C 0 0 0 0 0 0 -4.6570 4.2936 2.6629 C 0 0 0 0 0 0 -5.2875 3.9458 3.8826 C 0 0 0 0 0 0 -6.5804 4.4195 4.1807 C 0 0 0 0 0 0 -3.3981 3.8771 2.2900 O 0 0 0 0 0 0 -2.6746 3.0326 3.1774 C 0 0 0 0 0 0 -1.3046 2.6672 2.6353 C 0 0 0 0 0 0 -0.6118 3.5501 1.7808 C 0 0 0 0 0 0 0.6702 3.2147 1.3021 C 0 0 0 0 0 0 1.2740 1.9914 1.6660 C 0 0 0 0 0 0 0.5862 1.1194 2.5429 C 0 0 0 0 0 0 -0.6953 1.4557 3.0219 C 0 0 0 0 0 0 2.6464 1.6534 1.1547 C 0 0 0 0 0 0 3.4688 2.5384 0.9184 O 0 0 0 0 0 0 2.8422 0.3518 0.9037 N 0 0 0 0 0 0 4.0154 -0.2070 0.5133 N 0 0 0 0 0 0 4.0335 -1.4541 0.1749 C 0 0 0 0 0 0 2.8441 -2.3052 -0.0637 C 0 0 0 0 0 0 1.7775 -1.8266 -0.8622 C 0 0 0 0 0 0 0.6433 -2.6226 -1.1025 C 0 0 0 0 0 0 0.5708 -3.9139 -0.5535 C 0 0 0 0 0 0 1.6338 -4.4086 0.2249 C 0 0 0 0 0 0 2.7842 -3.6159 0.4731 C 0 0 0 0 0 0 3.8513 -4.0530 1.2280 O 0 0 0 0 0 0 3.8491 -5.3996 1.7038 C 0 0 0 0 0 0 5.1501 -5.7494 2.4323 C 0 0 0 0 0 0 6.1739 -5.0794 2.1712 O 0 0 0 0 0 0 -11.1704 5.7633 3.8346 H 0 0 0 0 0 0 -11.1235 5.8798 5.5936 H 0 0 0 0 0 0 -10.4734 7.1874 4.6049 H 0 0 0 0 0 0 -9.3239 4.3484 4.7717 H 0 0 0 0 0 0 -8.6241 5.7779 5.5449 H 0 0 0 0 0 0 -7.1532 6.2275 1.3476 H 0 0 0 0 0 0 -4.8798 5.3940 0.8236 H 0 0 0 0 0 0 -4.8006 3.3153 4.6100 H 0 0 0 0 0 0 -7.0198 4.1281 5.1218 H 0 0 0 0 0 0 -3.2383 2.1147 3.3524 H 0 0 0 0 0 0 -2.5309 3.5310 4.1372 H 0 0 0 0 0 0 -1.0612 4.4897 1.4929 H 0 0 0 0 0 0 1.1973 3.8989 0.6512 H 0 0 0 0 0 0 1.0411 0.1939 2.8678 H 0 0 0 0 0 0 -1.2060 0.7812 3.6939 H 0 0 0 0 0 0 2.0868 -0.2982 1.0547 H 0 0 0 0 0 0 5.0065 -1.9334 0.0532 H 0 0 0 0 0 0 1.8352 -0.8426 -1.3056 H 0 0 0 0 0 0 -0.1647 -2.2456 -1.7127 H 0 0 0 0 0 0 -0.2955 -4.5333 -0.7346 H 0 0 0 0 0 0 1.5449 -5.4073 0.6245 H 0 0 0 0 0 0 3.7425 -6.0986 0.8739 H 0 0 0 0 0 0 3.0187 -5.5528 2.3939 H 0 0 0 0 0 0 5.0977 -6.7118 3.2298 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 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 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 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 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 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03866818 > 47.8064 > 8.35691e-05 > 1 > ZINC03866818-25 $$$$ ZINC03890634 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.3193 6.2052 2.4351 C 0 0 0 0 0 0 2.0884 5.7401 1.6405 C 0 0 0 0 0 0 1.8006 6.6949 0.4723 C 0 0 0 0 0 0 2.2489 4.2921 1.1480 C 0 0 0 0 0 0 2.3377 3.4300 2.2737 O 0 0 0 0 0 0 2.5342 2.0843 2.0526 C 0 0 0 0 0 0 2.7014 1.2697 3.1895 C 0 0 0 0 0 0 2.9080 -0.1175 3.0599 C 0 0 0 0 0 0 2.9363 -0.7199 1.7848 C 0 0 0 0 0 0 2.7846 0.0947 0.6394 C 0 0 0 0 0 0 2.5812 1.4829 0.7704 C 0 0 0 0 0 0 3.1644 -2.1994 1.6600 C 0 0 0 0 0 0 3.8495 -2.8044 2.4829 O 0 0 0 0 0 0 2.4683 -2.7885 0.6750 N 0 0 0 0 0 0 2.5051 -4.1415 0.3208 C 0 0 0 0 0 0 1.3620 -4.8128 0.0398 C 0 0 0 0 0 0 -0.0045 -4.3831 0.0616 C 0 0 0 0 0 0 -1.1761 -5.0578 -0.1457 C 0 0 0 0 0 0 -2.2267 -4.1123 0.0158 C 0 0 0 0 0 0 -1.6215 -2.9251 0.3124 C 0 0 0 0 0 0 -0.2697 -3.0730 0.3422 O 0 0 0 0 0 0 3.8021 -4.8044 0.1759 C 0 0 0 0 0 0 4.7658 -4.2735 -0.3720 O 0 0 0 0 0 0 3.8099 -6.0315 0.7262 N 0 0 0 0 0 0 4.7880 -7.0600 0.6606 C 0 0 0 0 0 0 4.6130 -8.1627 1.5238 C 0 0 0 0 0 0 5.5004 -9.2552 1.4778 C 0 0 0 0 0 0 6.5766 -9.2690 0.5659 C 0 0 0 0 0 0 6.7573 -8.1618 -0.2911 C 0 0 0 0 0 0 5.8723 -7.0648 -0.2497 C 0 0 0 0 0 0 7.5083 -10.4501 0.5039 C 0 0 0 0 0 0 8.4463 -10.4339 -0.3241 O 0 0 0 0 0 0 3.4976 5.5596 3.2960 H 0 0 0 0 0 0 4.2195 6.1888 1.8201 H 0 0 0 0 0 0 3.1882 7.2202 2.8106 H 0 0 0 0 0 0 1.2270 5.7679 2.3096 H 0 0 0 0 0 0 0.9008 6.3971 -0.0670 H 0 0 0 0 0 0 1.6471 7.7149 0.8260 H 0 0 0 0 0 0 2.6258 6.7102 -0.2404 H 0 0 0 0 0 0 3.1418 4.2057 0.5263 H 0 0 0 0 0 0 1.3855 4.0117 0.5424 H 0 0 0 0 0 0 2.6782 1.7164 4.1725 H 0 0 0 0 0 0 3.0459 -0.7251 3.9438 H 0 0 0 0 0 0 2.8402 -0.3364 -0.3501 H 0 0 0 0 0 0 2.4710 2.0654 -0.1311 H 0 0 0 0 0 0 1.7738 -2.2262 0.2127 H 0 0 0 0 0 0 1.4585 -5.8444 -0.2720 H 0 0 0 0 0 0 -1.2661 -6.1081 -0.3835 H 0 0 0 0 0 0 -3.2903 -4.2806 -0.0710 H 0 0 0 0 0 0 -1.9827 -1.9284 0.5226 H 0 0 0 0 0 0 2.9987 -6.2472 1.2793 H 0 0 0 0 0 0 3.7964 -8.1914 2.2285 H 0 0 0 0 0 0 5.3639 -10.1015 2.1360 H 0 0 0 0 0 0 7.5825 -8.1716 -0.9889 H 0 0 0 0 0 0 6.0422 -6.2507 -0.9367 H 0 0 0 0 0 0 7.3053 -11.4134 1.2772 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 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 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 15 16 2 0 0 0 15 22 1 0 0 0 16 17 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 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 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 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03890634 > -2.08077 > 9.57246e-05 > 1 > ZINC03890634-26 $$$$ ZINC03931648 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 10.1565 15.4203 0.8188 C 0 0 0 0 0 0 9.3315 14.9964 2.0391 C 0 0 0 0 0 0 8.1292 14.1115 1.6611 C 0 0 0 0 0 0 7.3059 13.6060 2.8711 C 0 0 2 0 0 0 7.9807 13.1685 3.6069 H 0 0 0 0 0 0 6.2599 12.5434 2.4698 C 0 0 0 0 0 0 6.8718 11.2090 2.0708 C 0 0 0 0 0 0 7.4351 10.3702 3.0516 C 0 0 0 0 0 0 7.9997 9.1338 2.6851 C 0 0 0 0 0 0 8.0081 8.7152 1.3395 C 0 0 0 0 0 0 7.4464 9.5665 0.3551 C 0 0 0 0 0 0 6.8817 10.8037 0.7217 C 0 0 0 0 0 0 8.5731 7.4874 1.0728 O 0 0 0 0 0 0 8.4958 6.9856 -0.2556 C 0 0 0 0 0 0 9.0446 5.5565 -0.2489 C 0 0 0 0 0 0 8.3353 4.7774 0.7543 N 0 0 0 0 0 0 8.0807 3.4685 0.6875 C 0 0 0 0 0 0 8.4709 2.7537 -0.2337 O 0 0 0 0 0 0 7.3399 2.8980 1.8633 C 0 0 0 0 0 0 7.5724 1.5657 2.2624 C 0 0 0 0 0 0 6.8778 1.0167 3.3588 C 0 0 0 0 0 0 5.9273 1.7767 4.0795 C 0 0 0 0 0 0 5.6866 3.1049 3.6580 C 0 0 0 0 0 0 6.3771 3.6607 2.5626 C 0 0 0 0 0 0 5.2119 1.2042 5.2427 C 0 0 0 0 0 0 4.7829 1.9985 6.3264 C 0 0 0 0 0 0 4.1036 1.3929 7.3960 C 0 0 0 0 0 0 3.8728 0.0093 7.3501 C 0 0 0 0 0 0 4.3369 -0.7062 6.2350 C 0 0 0 0 0 0 4.9902 -0.1287 5.2104 N 0 0 0 0 0 0 6.5799 14.7681 3.5637 C 0 0 0 0 0 0 5.6302 15.2999 2.9470 O 0 0 0 0 0 0 9.5470 15.9907 0.1174 H 0 0 0 0 0 0 10.9955 16.0479 1.1188 H 0 0 0 0 0 0 10.5557 14.5530 0.2931 H 0 0 0 0 0 0 8.9814 15.8873 2.5636 H 0 0 0 0 0 0 9.9686 14.4616 2.7440 H 0 0 0 0 0 0 8.4933 13.2545 1.0964 H 0 0 0 0 0 0 7.4699 14.6618 0.9879 H 0 0 0 0 0 0 5.6369 12.9283 1.6611 H 0 0 0 0 0 0 5.5788 12.3663 3.3040 H 0 0 0 0 0 0 7.4376 10.6836 4.0861 H 0 0 0 0 0 0 8.4316 8.5022 3.4465 H 0 0 0 0 0 0 7.4372 9.3000 -0.6898 H 0 0 0 0 0 0 6.4593 11.4497 -0.0343 H 0 0 0 0 0 0 9.0788 7.6091 -0.9351 H 0 0 0 0 0 0 7.4610 6.9770 -0.6030 H 0 0 0 0 0 0 10.1077 5.5595 -0.0057 H 0 0 0 0 0 0 8.9415 5.1126 -1.2409 H 0 0 0 0 0 0 8.0262 5.2823 1.5717 H 0 0 0 0 0 0 8.2905 0.9617 1.7252 H 0 0 0 0 0 0 7.0762 -0.0040 3.6527 H 0 0 0 0 0 0 4.9511 3.7077 4.1697 H 0 0 0 0 0 0 6.1507 4.6737 2.2615 H 0 0 0 0 0 0 4.9816 3.0593 6.3473 H 0 0 0 0 0 0 3.7676 1.9806 8.2377 H 0 0 0 0 0 0 3.3540 -0.4958 8.1510 H 0 0 0 0 0 0 4.1804 -1.7724 6.1643 H 0 0 0 0 0 0 6.9848 15.0949 4.6997 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 31 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 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 31 32 2 0 0 0 31 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03931648 > 4_R_31_6_3_5 > -42.5236 > 9.33796e-05 > 1 > 4_R_31_6_3_5 > 4_R_31_6_3_5 > ZINC03931648-27 $$$$ ZINC03941394 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.0109 -0.8959 -4.3984 C 0 0 0 0 0 0 5.5133 -2.1544 -3.6504 C 0 0 0 0 0 0 6.7795 -2.6995 -4.3524 C 0 0 0 0 0 0 4.4145 -3.2419 -3.7287 C 0 0 0 0 0 0 4.1358 -3.5854 -5.0805 O 0 0 0 0 0 0 3.1174 -4.5658 -5.1990 C 0 0 0 0 0 0 2.8163 -4.9205 -6.6449 C 0 0 0 0 0 0 3.2350 -4.0791 -7.6982 C 0 0 0 0 0 0 2.9377 -4.4126 -9.0343 C 0 0 0 0 0 0 2.2162 -5.5870 -9.3237 C 0 0 0 0 0 0 1.7909 -6.4268 -8.2760 C 0 0 0 0 0 0 2.0889 -6.0926 -6.9400 C 0 0 0 0 0 0 5.7883 -1.8749 -2.1329 C 0 0 1 0 0 0 5.9875 -2.8463 -1.6741 H 0 0 0 0 0 0 6.9994 -0.9703 -1.7807 C 0 0 0 0 0 0 7.3302 -0.0273 -2.5027 O 0 0 0 0 0 0 7.6342 -1.3154 -0.6519 N 0 0 0 0 0 0 8.6661 -0.6966 0.0975 C 0 0 0 0 0 0 9.5211 0.2853 -0.4608 C 0 0 0 0 0 0 10.5386 0.8712 0.3138 C 0 0 0 0 0 0 10.7161 0.4793 1.6517 C 0 0 0 0 0 0 9.8769 -0.5026 2.2109 C 0 0 0 0 0 0 8.8473 -1.1090 1.4544 C 0 0 0 0 0 0 7.9826 -2.1651 2.1249 C 0 0 0 0 0 0 7.0881 -2.7487 1.4618 O 0 0 0 0 0 0 4.5859 -1.3578 -1.5505 O 0 0 0 0 0 0 4.5070 -1.4250 -0.1265 C 0 0 0 0 0 0 3.1245 -1.0852 0.3992 C 0 0 0 0 0 0 2.1319 -0.5425 -0.4453 C 0 0 0 0 0 0 0.8579 -0.2296 0.0693 C 0 0 0 0 0 0 0.5724 -0.4548 1.4304 C 0 0 0 0 0 0 1.5623 -0.9914 2.2769 C 0 0 0 0 0 0 2.8355 -1.3042 1.7615 C 0 0 0 0 0 0 5.7602 -0.1069 -4.4315 H 0 0 0 0 0 0 4.7497 -1.1261 -5.4310 H 0 0 0 0 0 0 4.1217 -0.4820 -3.9228 H 0 0 0 0 0 0 7.1591 -3.5886 -3.8483 H 0 0 0 0 0 0 6.5762 -2.9719 -5.3881 H 0 0 0 0 0 0 7.5827 -1.9628 -4.3722 H 0 0 0 0 0 0 4.7295 -4.1355 -3.1867 H 0 0 0 0 0 0 3.4990 -2.8882 -3.2509 H 0 0 0 0 0 0 3.4172 -5.4716 -4.6693 H 0 0 0 0 0 0 2.1975 -4.2047 -4.7364 H 0 0 0 0 0 0 3.7879 -3.1761 -7.4804 H 0 0 0 0 0 0 3.2649 -3.7651 -9.8346 H 0 0 0 0 0 0 1.9890 -5.8425 -10.3484 H 0 0 0 0 0 0 1.2363 -7.3272 -8.4959 H 0 0 0 0 0 0 1.7598 -6.7380 -6.1387 H 0 0 0 0 0 0 7.2052 -2.0682 -0.0963 H 0 0 0 0 0 0 9.4134 0.6000 -1.4869 H 0 0 0 0 0 0 11.1815 1.6207 -0.1218 H 0 0 0 0 0 0 11.4943 0.9253 2.2525 H 0 0 0 0 0 0 10.0173 -0.8049 3.2392 H 0 0 0 0 0 0 5.2134 -0.7375 0.3397 H 0 0 0 0 0 0 4.7546 -2.4319 0.2132 H 0 0 0 0 0 0 2.3496 -0.3644 -1.4884 H 0 0 0 0 0 0 0.1031 0.1853 -0.5819 H 0 0 0 0 0 0 -0.4030 -0.2137 1.8260 H 0 0 0 0 0 0 1.3514 -1.1630 3.3222 H 0 0 0 0 0 0 3.6003 -1.7133 2.4091 H 0 0 0 0 0 0 8.1808 -2.4328 3.3300 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 13 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 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 14 1 0 0 0 13 15 1 0 0 0 13 26 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 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 24 1 0 0 0 24 25 2 0 0 0 24 61 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 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03941394 > 13_S_26_15_2_14 > 31.1209 > 7.9788e-05 > 1 > 13_S_26_15_2_14 > 13_S_26_15_2_14 > ZINC03941394-28 $$$$ ZINC03943705 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.4592 8.6146 -2.3247 C 0 0 0 0 0 0 2.8487 8.1085 -0.9451 C 0 0 0 0 0 0 4.0297 8.1503 -0.4816 N 0 0 0 0 0 0 4.9389 8.7145 -1.3945 O 0 0 0 0 0 0 6.2326 8.7783 -0.7946 C 0 0 1 0 0 0 6.4435 7.8091 -0.3365 H 0 0 0 0 0 0 7.3113 8.9954 -1.8497 C 0 0 0 0 0 0 7.0009 9.6144 -3.0812 C 0 0 0 0 0 0 8.0051 9.8222 -4.0469 C 0 0 0 0 0 0 9.3280 9.4168 -3.7861 C 0 0 0 0 0 0 9.6466 8.8052 -2.5584 C 0 0 0 0 0 0 8.6419 8.5969 -1.5932 C 0 0 0 0 0 0 6.3143 9.8565 0.2829 C 0 0 0 0 0 0 5.7066 11.1124 0.0903 C 0 0 0 0 0 0 5.8208 12.0811 1.0988 C 0 0 0 0 0 0 6.4933 11.8733 2.2471 N 0 0 0 0 0 0 7.0770 10.6736 2.4286 C 0 0 0 0 0 0 7.0220 9.6378 1.4815 C 0 0 0 0 0 0 1.7117 7.5248 -0.1227 C 0 0 0 0 0 0 1.3077 6.0973 -0.5560 C 0 0 2 0 0 0 1.0824 6.1094 -1.6240 H 0 0 0 0 0 0 0.0248 5.6480 0.1593 C 0 0 0 0 0 0 -0.4762 4.2984 -0.3691 C 0 0 0 0 0 0 0.6188 3.2499 -0.5118 C 0 0 0 0 0 0 1.9888 3.6148 -0.4968 C 0 0 0 0 0 0 2.9761 2.6189 -0.6377 C 0 0 0 0 0 0 2.6061 1.2722 -0.8003 C 0 0 0 0 0 0 1.2465 0.9119 -0.8265 C 0 0 0 0 0 0 0.2401 1.8982 -0.6859 C 0 0 0 0 0 0 -1.1099 1.6239 -0.7127 O 0 0 0 0 0 0 -1.5360 0.2780 -0.9212 C 0 0 0 0 0 0 -3.0651 0.1552 -0.9526 C 0 0 0 0 0 0 -3.7569 1.1918 -0.8303 O 0 0 0 0 0 0 2.4289 5.0613 -0.3238 C 0 0 0 0 0 0 2.6944 9.6749 -2.4160 H 0 0 0 0 0 0 3.0098 8.0692 -3.0913 H 0 0 0 0 0 0 1.3938 8.4811 -2.5109 H 0 0 0 0 0 0 5.9880 9.9300 -3.2869 H 0 0 0 0 0 0 7.7587 10.2930 -4.9874 H 0 0 0 0 0 0 10.0979 9.5763 -4.5269 H 0 0 0 0 0 0 10.6620 8.4968 -2.3563 H 0 0 0 0 0 0 8.8949 8.1318 -0.6516 H 0 0 0 0 0 0 5.1581 11.3179 -0.8170 H 0 0 0 0 0 0 5.3619 13.0515 0.9798 H 0 0 0 0 0 0 7.6089 10.5358 3.3584 H 0 0 0 0 0 0 7.5095 8.6949 1.6767 H 0 0 0 0 0 0 0.8548 8.1944 -0.2017 H 0 0 0 0 0 0 1.9927 7.5276 0.9316 H 0 0 0 0 0 0 0.2232 5.5570 1.2282 H 0 0 0 0 0 0 -0.7677 6.3894 0.0538 H 0 0 0 0 0 0 -0.9361 4.4266 -1.3497 H 0 0 0 0 0 0 -1.2629 3.9197 0.2861 H 0 0 0 0 0 0 4.0226 2.8854 -0.6219 H 0 0 0 0 0 0 3.3640 0.5111 -0.9087 H 0 0 0 0 0 0 0.9947 -0.1291 -0.9574 H 0 0 0 0 0 0 -1.1520 -0.0976 -1.8701 H 0 0 0 0 0 0 -1.1645 -0.3631 -0.1212 H 0 0 0 0 0 0 2.8178 5.1600 0.6904 H 0 0 0 0 0 0 3.2648 5.2546 -0.9973 H 0 0 0 0 0 0 -3.5233 -0.9995 -1.1043 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 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 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 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 34 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 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03943705 > 5_S_4_13_7_6 > 20_R_19_34_22_21 > 11.7719 > 0.000106806 > 1 > 5_S_4_13_7_6 > 20_R_19_34_22_21 > 5_S_4_13_7_6 > 20_R_19_34_22_21 > ZINC03943705-29 $$$$ ZINC03950642 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 19.7164 4.4087 1.0771 C 0 0 0 0 0 0 19.5470 5.5882 2.0357 C 0 0 0 0 0 0 18.4403 6.3589 1.5910 O 0 0 0 0 0 0 17.9735 7.3498 2.5209 C 0 0 2 0 0 0 17.6552 6.8474 3.4355 H 0 0 0 0 0 0 16.7487 8.0595 1.9080 C 0 0 0 0 0 0 15.5443 7.1459 1.7219 C 0 0 0 0 0 0 14.4815 7.1699 2.6467 C 0 0 0 0 0 0 13.3682 6.3262 2.4665 C 0 0 0 0 0 0 13.2974 5.4466 1.3676 C 0 0 0 0 0 0 14.3705 5.4252 0.4415 C 0 0 0 0 0 0 15.4828 6.2703 0.6202 C 0 0 0 0 0 0 12.1724 4.6557 1.2728 O 0 0 0 0 0 0 12.0845 3.7417 0.1876 C 0 0 0 0 0 0 10.7669 2.9644 0.2877 C 0 0 0 0 0 0 9.7003 3.7905 -0.1523 O 0 0 0 0 0 0 8.5061 3.0598 -0.0547 N 0 0 0 0 0 0 7.4751 3.7760 -0.2676 C 0 0 0 0 0 0 7.5720 5.2560 -0.6259 C 0 0 0 0 0 0 6.1074 3.1975 -0.2068 C 0 0 0 0 0 0 5.8684 1.8786 -0.6514 C 0 0 0 0 0 0 4.5760 1.3203 -0.5912 C 0 0 0 0 0 0 3.4828 2.0557 -0.0786 C 0 0 0 0 0 0 3.7310 3.3699 0.3792 C 0 0 0 0 0 0 5.0218 3.9325 0.3201 C 0 0 0 0 0 0 2.1228 1.4716 -0.0282 C 0 0 0 0 0 0 0.9595 2.2619 -0.1372 C 0 0 0 0 0 0 -0.2995 1.6424 -0.0748 C 0 0 0 0 0 0 -0.3579 0.2506 0.0953 C 0 0 0 0 0 0 0.8491 -0.4598 0.1917 C 0 0 0 0 0 0 2.0560 0.1315 0.1291 N 0 0 0 0 0 0 19.0589 8.3785 2.9242 C 0 0 0 0 0 0 19.0938 9.4757 2.3219 O 0 0 0 0 0 0 20.5560 3.7828 1.3775 H 0 0 0 0 0 0 18.8185 3.7915 1.0616 H 0 0 0 0 0 0 19.9020 4.7620 0.0630 H 0 0 0 0 0 0 20.4598 6.1854 2.0452 H 0 0 0 0 0 0 19.3770 5.2230 3.0498 H 0 0 0 0 0 0 17.0262 8.4880 0.9444 H 0 0 0 0 0 0 16.4644 8.9046 2.5363 H 0 0 0 0 0 0 14.5213 7.8342 3.4977 H 0 0 0 0 0 0 12.5593 6.3511 3.1808 H 0 0 0 0 0 0 14.3714 4.7694 -0.4141 H 0 0 0 0 0 0 16.3045 6.2427 -0.0817 H 0 0 0 0 0 0 12.9167 3.0386 0.2451 H 0 0 0 0 0 0 12.1413 4.2574 -0.7721 H 0 0 0 0 0 0 10.6075 2.6230 1.3122 H 0 0 0 0 0 0 10.8220 2.0799 -0.3491 H 0 0 0 0 0 0 7.8410 5.8358 0.2568 H 0 0 0 0 0 0 8.3350 5.4166 -1.3880 H 0 0 0 0 0 0 6.6340 5.6364 -1.0276 H 0 0 0 0 0 0 6.6825 1.2866 -1.0458 H 0 0 0 0 0 0 4.4206 0.3102 -0.9423 H 0 0 0 0 0 0 2.9267 3.9551 0.7990 H 0 0 0 0 0 0 5.1745 4.9335 0.6972 H 0 0 0 0 0 0 1.0271 3.3294 -0.2798 H 0 0 0 0 0 0 -1.2048 2.2256 -0.1582 H 0 0 0 0 0 0 -1.3048 -0.2656 0.1491 H 0 0 0 0 0 0 0.8456 -1.5320 0.3209 H 0 0 0 0 0 0 19.8406 8.0451 3.8437 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 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 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 32 33 2 0 0 0 32 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03950642 > 4_R_3_32_6_5 > -1.41865 > 6.89204e-05 > 1 > 4_R_3_32_6_5 > 4_R_3_32_6_5 > ZINC03950642-30 $$$$ ZINC03950646 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.5431 5.3685 -0.4658 C 0 0 0 0 0 0 7.4951 3.8604 -0.2387 C 0 0 0 0 0 0 8.5501 3.1570 -0.1235 N 0 0 0 0 0 0 9.7218 3.9263 -0.1929 O 0 0 0 0 0 0 10.8226 3.0950 0.1404 C 0 0 0 0 0 0 12.1163 3.9145 0.0689 C 0 0 0 0 0 0 12.2177 4.7314 1.2278 O 0 0 0 0 0 0 13.3276 5.5382 1.3604 C 0 0 0 0 0 0 14.3675 5.6317 0.4013 C 0 0 0 0 0 0 15.4672 6.4837 0.6223 C 0 0 0 0 0 0 15.5467 7.2533 1.7996 C 0 0 0 0 0 0 14.5172 7.1632 2.7566 C 0 0 0 0 0 0 13.4176 6.3117 2.5350 C 0 0 0 0 0 0 16.7367 8.1751 2.0287 C 0 0 0 0 0 0 17.9822 7.4501 2.5886 C 0 0 1 0 0 0 18.0911 6.5160 2.0377 H 0 0 0 0 0 0 19.2588 8.2446 2.2492 C 0 0 0 0 0 0 20.3117 7.5827 2.1080 O 0 0 0 0 0 0 17.7289 6.9910 4.3434 S 0 0 0 0 0 0 19.2515 6.0573 4.6588 C 0 0 0 0 0 0 6.1449 3.2412 -0.1870 C 0 0 0 0 0 0 5.9237 1.9610 -0.7406 C 0 0 0 0 0 0 4.6483 1.3640 -0.6900 C 0 0 0 0 0 0 3.5552 2.0205 -0.0793 C 0 0 0 0 0 0 3.7862 3.2950 0.4867 C 0 0 0 0 0 0 5.0600 3.8961 0.4377 C 0 0 0 0 0 0 2.2125 1.3968 -0.0389 C 0 0 0 0 0 0 1.0270 2.1613 -0.0400 C 0 0 0 0 0 0 -0.2135 1.5043 0.0060 C 0 0 0 0 0 0 -0.2318 0.1018 0.0523 C 0 0 0 0 0 0 0.9949 -0.5808 0.0467 C 0 0 0 0 0 0 2.1841 0.0468 -0.0004 N 0 0 0 0 0 0 7.8278 5.8748 0.4564 H 0 0 0 0 0 0 8.2754 5.6172 -1.2343 H 0 0 0 0 0 0 6.5828 5.7571 -0.8015 H 0 0 0 0 0 0 10.7055 2.6616 1.1353 H 0 0 0 0 0 0 10.8790 2.2712 -0.5729 H 0 0 0 0 0 0 12.9673 3.2325 0.0376 H 0 0 0 0 0 0 12.1280 4.5142 -0.8425 H 0 0 0 0 0 0 14.3504 5.0610 -0.5132 H 0 0 0 0 0 0 16.2583 6.5460 -0.1111 H 0 0 0 0 0 0 14.5797 7.7411 3.6674 H 0 0 0 0 0 0 12.6364 6.2470 3.2770 H 0 0 0 0 0 0 16.9738 8.6491 1.0745 H 0 0 0 0 0 0 16.4591 8.9906 2.6969 H 0 0 0 0 0 0 19.2195 5.6018 5.6474 H 0 0 0 0 0 0 19.3789 5.2730 3.9127 H 0 0 0 0 0 0 20.1192 6.7162 4.6123 H 0 0 0 0 0 0 6.7384 1.4292 -1.2120 H 0 0 0 0 0 0 4.5061 0.3852 -1.1254 H 0 0 0 0 0 0 2.9824 3.8181 0.9824 H 0 0 0 0 0 0 5.2006 4.8634 0.8983 H 0 0 0 0 0 0 1.0635 3.2388 -0.0883 H 0 0 0 0 0 0 -1.1352 2.0675 0.0037 H 0 0 0 0 0 0 -1.1633 -0.4430 0.0892 H 0 0 0 0 0 0 1.0222 -1.6600 0.0792 H 0 0 0 0 0 0 19.1746 9.4882 2.1355 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 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 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 57 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 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 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03950646 > 15_S_19_17_14_16 > -1.36306 > 5.19977e-05 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC03950646-31 $$$$ ZINC03965261 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 13.5978 3.6450 -5.5420 C 0 0 0 0 0 0 13.8559 2.1289 -5.5701 C 0 0 0 0 0 0 14.7866 1.6149 -4.4407 C 0 0 1 0 0 0 14.4119 1.9807 -3.4845 H 0 0 0 0 0 0 14.8624 0.0720 -4.3693 C 0 0 0 0 0 0 13.5202 -0.6046 -4.1292 C 0 0 0 0 0 0 12.8276 -1.1931 -5.2047 C 0 0 0 0 0 0 11.5718 -1.7928 -4.9985 C 0 0 0 0 0 0 10.9935 -1.8173 -3.7057 C 0 0 0 0 0 0 11.7018 -1.2478 -2.6239 C 0 0 0 0 0 0 12.9592 -0.6351 -2.8367 C 0 0 0 0 0 0 11.0459 -1.2971 -1.3693 N 0 0 0 0 0 0 11.5197 -1.1398 -0.1229 C 0 0 0 0 0 0 12.6963 -0.9246 0.1549 O 0 0 0 0 0 0 10.5055 -1.2620 1.0257 C 0 0 0 0 0 0 9.1107 -1.6732 0.5616 C 0 0 0 0 0 0 8.7695 -3.0372 0.4558 C 0 0 0 0 0 0 7.4965 -3.4125 -0.0134 C 0 0 0 0 0 0 6.5461 -2.4405 -0.3829 C 0 0 0 0 0 0 6.8894 -1.0707 -0.2632 C 0 0 0 0 0 0 8.1614 -0.6923 0.2077 C 0 0 0 0 0 0 5.3316 -2.9008 -0.8426 O 0 0 0 0 0 0 4.3816 -1.9490 -1.3055 C 0 0 0 0 0 0 3.1095 -2.6060 -1.8115 C 0 0 0 0 0 0 2.6927 -3.8534 -1.2991 C 0 0 0 0 0 0 1.5018 -4.4482 -1.7602 C 0 0 0 0 0 0 0.7186 -3.7956 -2.7318 C 0 0 0 0 0 0 1.1258 -2.5469 -3.2402 C 0 0 0 0 0 0 2.3169 -1.9525 -2.7788 C 0 0 0 0 0 0 9.7580 -2.3695 -3.4240 O 0 0 0 0 0 0 9.0126 -2.9273 -4.4947 C 0 0 0 0 0 0 16.2110 2.1627 -4.6213 C 0 0 0 0 0 0 16.8645 1.7498 -5.6055 O 0 0 0 0 0 0 14.5247 4.2040 -5.6796 H 0 0 0 0 0 0 12.9121 3.9402 -6.3351 H 0 0 0 0 0 0 13.1673 3.9502 -4.5884 H 0 0 0 0 0 0 14.2808 1.8527 -6.5363 H 0 0 0 0 0 0 12.8924 1.6266 -5.5070 H 0 0 0 0 0 0 15.5475 -0.2192 -3.5715 H 0 0 0 0 0 0 15.3025 -0.3177 -5.2887 H 0 0 0 0 0 0 13.2570 -1.1650 -6.1959 H 0 0 0 0 0 0 11.0719 -2.2187 -5.8534 H 0 0 0 0 0 0 13.5011 -0.1668 -2.0279 H 0 0 0 0 0 0 10.0733 -1.5651 -1.4283 H 0 0 0 0 0 0 10.4558 -0.3050 1.5457 H 0 0 0 0 0 0 10.8825 -1.9880 1.7465 H 0 0 0 0 0 0 9.4871 -3.8015 0.7187 H 0 0 0 0 0 0 7.2469 -4.4597 -0.1010 H 0 0 0 0 0 0 6.1977 -0.2871 -0.5309 H 0 0 0 0 0 0 8.4112 0.3570 0.2806 H 0 0 0 0 0 0 4.8166 -1.3580 -2.1134 H 0 0 0 0 0 0 4.1073 -1.2694 -0.4974 H 0 0 0 0 0 0 3.2895 -4.3569 -0.5519 H 0 0 0 0 0 0 1.1908 -5.4053 -1.3673 H 0 0 0 0 0 0 -0.1943 -4.2522 -3.0859 H 0 0 0 0 0 0 0.5248 -2.0444 -3.9842 H 0 0 0 0 0 0 2.6228 -0.9934 -3.1712 H 0 0 0 0 0 0 8.7861 -2.1787 -5.2551 H 0 0 0 0 0 0 9.5411 -3.7633 -4.9546 H 0 0 0 0 0 0 8.0648 -3.3061 -4.1121 H 0 0 0 0 0 0 16.6162 2.9889 -3.7760 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 5 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 39 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 30 1 0 0 0 10 11 1 0 0 0 10 12 1 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 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 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 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 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 M CHG 1 61 -1 M END > ZINC03965261 > 3_S_32_5_2_4 > 11.3454 > 6.21579e-05 > 1 > 3_S_32_5_2_4 > 3_S_32_5_2_4 > ZINC03965261-32 $$$$ ZINC03973715 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.7142 10.0096 2.0633 C 0 0 0 0 0 0 3.9840 10.5273 2.3808 C 0 0 0 0 0 0 4.7292 11.2124 1.4012 C 0 0 0 0 0 0 4.2141 11.3645 0.0937 C 0 0 0 0 0 0 2.9392 10.8455 -0.2157 C 0 0 0 0 0 0 2.1890 10.1787 0.7702 C 0 0 0 0 0 0 5.0145 12.0753 -0.9864 C 0 0 0 0 0 0 6.4176 11.6925 -0.9729 N 0 0 0 0 0 0 7.4954 12.4817 -0.5904 C 0 0 0 0 0 0 7.6219 13.8057 -0.1255 C 0 0 0 0 0 0 8.9026 14.3058 0.1847 C 0 0 0 0 0 0 10.0395 13.4850 0.0301 C 0 0 0 0 0 0 9.9040 12.1588 -0.4332 C 0 0 0 0 0 0 8.6315 11.6373 -0.7491 C 0 0 0 0 0 0 8.2705 10.3872 -1.2038 N 0 0 0 0 0 0 6.9480 10.4956 -1.3165 C 0 0 0 0 0 0 5.9489 9.1577 -1.8515 S 0 0 0 0 0 0 6.2289 8.1167 -0.3916 C 0 0 0 0 0 0 5.3390 6.8819 -0.3538 C 0 0 0 0 0 0 5.8238 5.7778 -0.6055 O 0 0 0 0 0 0 4.0521 7.0768 -0.0283 N 0 0 0 0 0 0 3.1461 6.0791 0.1084 N 0 0 0 0 0 0 1.9512 6.4322 0.4328 C 0 0 0 0 0 0 0.8452 5.4653 0.6387 C 0 0 0 0 0 0 1.0701 4.1119 0.2737 C 0 0 0 0 0 0 0.0554 3.1436 0.3770 C 0 0 0 0 0 0 -1.2148 3.5135 0.8443 C 0 0 0 0 0 0 -1.4551 4.8472 1.2190 C 0 0 0 0 0 0 -0.4443 5.8352 1.1427 C 0 0 0 0 0 0 -0.8107 7.2276 1.6108 C 0 0 0 0 0 0 0.0595 7.9803 2.1010 O 0 0 0 0 0 0 2.1238 9.4831 2.8035 H 0 0 0 0 0 0 4.3771 10.4013 3.3789 H 0 0 0 0 0 0 5.6991 11.6118 1.6589 H 0 0 0 0 0 0 2.5231 10.9550 -1.2067 H 0 0 0 0 0 0 1.2040 9.7860 0.5482 H 0 0 0 0 0 0 4.9260 13.1521 -0.8450 H 0 0 0 0 0 0 4.6056 11.8510 -1.9727 H 0 0 0 0 0 0 6.7485 14.4280 -0.0023 H 0 0 0 0 0 0 9.0148 15.3200 0.5450 H 0 0 0 0 0 0 11.0201 13.8724 0.2711 H 0 0 0 0 0 0 10.7694 11.5246 -0.5498 H 0 0 0 0 0 0 6.0561 8.7031 0.5111 H 0 0 0 0 0 0 7.2743 7.8076 -0.3724 H 0 0 0 0 0 0 3.7053 8.0081 0.1655 H 0 0 0 0 0 0 1.7348 7.4915 0.5458 H 0 0 0 0 0 0 2.0332 3.8039 -0.1072 H 0 0 0 0 0 0 0.2522 2.1224 0.0881 H 0 0 0 0 0 0 -2.0051 2.7820 0.9214 H 0 0 0 0 0 0 -2.4311 5.1312 1.5874 H 0 0 0 0 0 0 -2.0071 7.5828 1.5258 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 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 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 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 50 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03973715 > -4.91476 > 8.47708e-05 > 1 > ZINC03973715-33 $$$$ ZINC03973715 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.1067 15.7486 2.1464 C 0 0 0 0 0 0 5.7756 15.6951 0.9083 C 0 0 0 0 0 0 5.5287 14.6310 0.0190 C 0 0 0 0 0 0 4.6148 13.6137 0.3662 C 0 0 0 0 0 0 3.9394 13.6766 1.6039 C 0 0 0 0 0 0 4.1871 14.7402 2.4931 C 0 0 0 0 0 0 4.3560 12.4625 -0.5924 C 0 0 0 0 0 0 4.4340 11.1530 0.0722 N 0 0 0 0 0 0 5.6590 10.6984 0.5655 C 0 0 0 0 0 0 6.9309 11.2697 0.5932 C 0 0 0 0 0 0 7.9629 10.5083 1.1839 C 0 0 0 0 0 0 7.7111 9.2288 1.7235 C 0 0 0 0 0 0 6.4183 8.6664 1.6971 C 0 0 0 0 0 0 5.4085 9.4196 1.1059 C 0 0 0 0 0 0 3.4752 10.2043 0.2650 C 0 0 0 0 0 0 1.7821 10.3592 -0.2096 S 0 0 0 0 0 0 1.3698 8.8183 -1.0813 C 0 0 0 0 0 0 2.5306 8.2572 -1.9049 C 0 0 0 0 0 0 3.1564 8.9920 -2.6700 O 0 0 0 0 0 0 2.8283 6.9703 -1.6931 N 0 0 0 0 0 0 3.9578 6.3507 -2.1185 N 0 0 0 0 0 0 4.2127 5.1604 -1.6858 C 0 0 0 0 0 0 3.3512 4.3595 -0.7801 C 0 0 0 0 0 0 2.8523 3.1403 -1.2923 C 0 0 0 0 0 0 1.9792 2.3390 -0.5316 C 0 0 0 0 0 0 1.5917 2.7495 0.7563 C 0 0 0 0 0 0 2.0931 3.9531 1.2862 C 0 0 0 0 0 0 2.9840 4.7530 0.5403 C 0 0 0 0 0 0 3.5092 6.0021 1.1742 C 0 0 0 0 0 0 4.7169 6.1043 1.4529 O 0 0 0 0 0 0 5.2924 16.5671 2.8270 H 0 0 0 0 0 0 6.4730 16.4750 0.6384 H 0 0 0 0 0 0 6.0395 14.6038 -0.9328 H 0 0 0 0 0 0 3.2279 12.9091 1.8733 H 0 0 0 0 0 0 3.6669 14.7843 3.4391 H 0 0 0 0 0 0 5.0675 12.4650 -1.4195 H 0 0 0 0 0 0 3.3641 12.5774 -1.0310 H 0 0 0 0 0 0 7.1165 12.2535 0.1887 H 0 0 0 0 0 0 8.9656 10.9143 1.2228 H 0 0 0 0 0 0 8.5182 8.6579 2.1648 H 0 0 0 0 0 0 6.2194 7.6810 2.1003 H 0 0 0 0 0 0 0.5228 9.0005 -1.7415 H 0 0 0 0 0 0 1.0440 8.0862 -0.3419 H 0 0 0 0 0 0 2.3209 6.4763 -0.9670 H 0 0 0 0 0 0 5.1240 4.6794 -2.0414 H 0 0 0 0 0 0 3.1247 2.8212 -2.2883 H 0 0 0 0 0 0 1.6004 1.4135 -0.9402 H 0 0 0 0 0 0 0.9174 2.1412 1.3417 H 0 0 0 0 0 0 1.8091 4.2693 2.2801 H 0 0 0 0 0 0 2.7438 6.9847 1.3014 O 0 5 0 0 0 0 4.0561 9.1615 0.9072 N 0 3 0 0 0 0 3.5570 8.2696 1.1408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 51 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 50 -1 51 1 M END > ZINC03973715 > -82.6633 > 6.65076e-05 > 1 > ZINC03973715-34 $$$$ ZINC03976587 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 10.0570 12.7162 -0.6456 C 0 0 0 0 0 0 8.9575 11.7030 -1.0050 C 0 0 0 0 0 0 9.3256 10.7485 -2.1689 C 0 0 1 0 0 0 10.3058 10.3123 -1.9762 H 0 0 0 0 0 0 8.3031 9.6053 -2.3424 C 0 0 0 0 0 0 8.3079 8.6039 -1.1972 C 0 0 0 0 0 0 7.2432 8.5694 -0.2780 C 0 0 0 0 0 0 7.2499 7.6413 0.7795 C 0 0 0 0 0 0 8.3245 6.7293 0.9339 C 0 0 0 0 0 0 9.3948 6.7691 0.0051 C 0 0 0 0 0 0 9.3805 7.7044 -1.0509 C 0 0 0 0 0 0 10.5730 5.8147 0.1287 C 0 0 0 0 0 0 10.1400 4.4285 0.1038 N 0 0 0 0 0 0 10.8980 3.3827 0.4370 C 0 0 0 0 0 0 12.1035 3.4647 0.6659 O 0 0 0 0 0 0 10.1869 2.0595 0.4619 C 0 0 0 0 0 0 10.8894 0.8785 0.1374 C 0 0 0 0 0 0 10.2415 -0.3721 0.1748 C 0 0 0 0 0 0 8.8855 -0.4562 0.5524 C 0 0 0 0 0 0 8.1808 0.7176 0.8854 C 0 0 0 0 0 0 8.8286 1.9683 0.8492 C 0 0 0 0 0 0 8.2445 -1.6694 0.5709 O 0 0 0 0 0 0 8.4895 -2.5322 1.6123 C 0 0 0 0 0 0 8.6805 -3.8993 1.3482 C 0 0 0 0 0 0 8.9264 -4.7660 2.4258 C 0 0 0 0 0 0 8.9676 -4.2315 3.7245 C 0 0 0 0 0 0 8.7583 -2.8511 3.8882 C 0 0 0 0 0 0 8.5185 -2.0167 2.8603 N 0 0 0 0 0 0 8.3865 5.7918 1.9458 O 0 0 0 0 0 0 7.3536 5.7676 2.9183 C 0 0 0 0 0 0 7.6793 4.6664 3.9291 C 0 0 0 0 0 0 9.4216 11.5080 -3.5001 C 0 0 0 0 0 0 8.3804 12.0586 -3.9219 O 0 0 0 0 0 0 10.2725 13.3755 -1.4878 H 0 0 0 0 0 0 9.7545 13.3399 0.1948 H 0 0 0 0 0 0 10.9835 12.2092 -0.3766 H 0 0 0 0 0 0 8.0413 12.2397 -1.2562 H 0 0 0 0 0 0 8.7300 11.1172 -0.1158 H 0 0 0 0 0 0 8.5135 9.0638 -3.2664 H 0 0 0 0 0 0 7.3039 10.0244 -2.4701 H 0 0 0 0 0 0 6.4218 9.2633 -0.3828 H 0 0 0 0 0 0 6.4133 7.6549 1.4595 H 0 0 0 0 0 0 10.1964 7.7440 -1.7592 H 0 0 0 0 0 0 11.0905 6.0245 1.0665 H 0 0 0 0 0 0 11.2923 5.9819 -0.6744 H 0 0 0 0 0 0 9.1642 4.2689 -0.0837 H 0 0 0 0 0 0 11.9321 0.9361 -0.1426 H 0 0 0 0 0 0 10.7875 -1.2675 -0.0820 H 0 0 0 0 0 0 7.1445 0.6530 1.1827 H 0 0 0 0 0 0 8.2766 2.8534 1.1318 H 0 0 0 0 0 0 8.6411 -4.2673 0.3341 H 0 0 0 0 0 0 9.0811 -5.8218 2.2587 H 0 0 0 0 0 0 9.1554 -4.8622 4.5805 H 0 0 0 0 0 0 8.7810 -2.4062 4.8720 H 0 0 0 0 0 0 7.2887 6.7295 3.4294 H 0 0 0 0 0 0 6.3911 5.5612 2.4478 H 0 0 0 0 0 0 8.6380 4.8554 4.4128 H 0 0 0 0 0 0 6.9163 4.6098 4.7051 H 0 0 0 0 0 0 7.7376 3.6927 3.4429 H 0 0 0 0 0 0 10.5290 11.5033 -4.0788 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 5 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 39 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 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 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 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 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 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 57 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 > ZINC03976587 > 3_S_32_5_2_4 > -36.4915 > 9.73115e-05 > 1 > 3_S_32_5_2_4 > 3_S_32_5_2_4 > ZINC03976587-35 $$$$ ZINC03987593 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.4075 7.9138 -1.3578 C 0 0 0 0 0 0 -1.6399 7.3376 -0.9570 O 0 0 0 0 0 0 -1.6298 6.0844 -0.3796 C 0 0 0 0 0 0 -0.4583 5.3012 -0.2245 C 0 0 0 0 0 0 -0.5058 4.0237 0.3700 C 0 0 0 0 0 0 -1.7490 3.5280 0.8142 C 0 0 0 0 0 0 -2.9185 4.2949 0.6677 C 0 0 0 0 0 0 -2.8703 5.5766 0.0674 C 0 0 0 0 0 0 -3.9774 6.3787 -0.1161 O 0 0 0 0 0 0 -5.2489 5.8964 0.3021 C 0 0 0 0 0 0 -6.3820 6.8628 0.0050 C 0 0 0 0 0 0 -7.6726 6.5876 0.5036 C 0 0 0 0 0 0 -8.7432 7.4612 0.2267 C 0 0 0 0 0 0 -8.5416 8.6204 -0.5535 C 0 0 0 0 0 0 -7.2479 8.8921 -1.0509 C 0 0 0 0 0 0 -6.1738 8.0204 -0.7760 C 0 0 0 0 0 0 -9.6891 9.5490 -0.8512 C 0 0 0 0 0 0 -9.4753 10.5664 -1.5481 O 0 0 0 0 0 0 0.7488 3.2543 0.4874 C 0 0 0 0 0 0 1.2170 2.4620 1.4803 C 0 0 0 0 0 0 2.4477 1.7713 1.2746 C 0 0 0 0 0 0 3.4263 1.1734 1.1129 N 0 0 0 0 0 0 0.5693 2.2807 2.7805 C 0 0 0 0 0 0 -0.1719 3.0952 3.3256 O 0 0 0 0 0 0 0.8678 1.1206 3.3852 N 0 0 0 0 0 0 0.3623 0.7378 4.6946 C 0 0 0 0 0 0 0.9614 -0.5762 5.1643 C 0 0 0 0 0 0 0.1304 -1.5698 5.7237 C 0 0 0 0 0 0 0.6797 -2.7920 6.1582 C 0 0 0 0 0 0 2.0632 -3.0255 6.0385 C 0 0 0 0 0 0 2.8981 -2.0349 5.4870 C 0 0 0 0 0 0 2.3499 -0.8125 5.0525 C 0 0 0 0 0 0 -0.5929 8.9103 -1.7584 H 0 0 0 0 0 0 0.2763 8.0195 -0.5146 H 0 0 0 0 0 0 0.0697 7.3265 -2.1432 H 0 0 0 0 0 0 0.4976 5.6703 -0.5599 H 0 0 0 0 0 0 -1.8229 2.5518 1.2688 H 0 0 0 0 0 0 -3.8450 3.8748 1.0258 H 0 0 0 0 0 0 -5.4759 4.9570 -0.2041 H 0 0 0 0 0 0 -5.2363 5.7097 1.3771 H 0 0 0 0 0 0 -7.8507 5.7057 1.0994 H 0 0 0 0 0 0 -9.7337 7.2540 0.6065 H 0 0 0 0 0 0 -7.0939 9.7796 -1.6483 H 0 0 0 0 0 0 -5.1944 8.2479 -1.1699 H 0 0 0 0 0 0 1.3697 3.3132 -0.3953 H 0 0 0 0 0 0 1.4649 0.4465 2.9294 H 0 0 0 0 0 0 0.6012 1.5128 5.4255 H 0 0 0 0 0 0 -0.7262 0.6662 4.6531 H 0 0 0 0 0 0 -0.9327 -1.4012 5.8205 H 0 0 0 0 0 0 0.0390 -3.5507 6.5840 H 0 0 0 0 0 0 2.4842 -3.9629 6.3723 H 0 0 0 0 0 0 3.9606 -2.2114 5.3992 H 0 0 0 0 0 0 3.0035 -0.0567 4.6403 H 0 0 0 0 0 0 -10.8204 9.2706 -0.3926 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 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 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 M CHG 1 54 -1 M END > ZINC03987593 > 24.3508 > 9.59893e-05 > 1 > ZINC03987593-36 $$$$ ZINC04464935 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -10.5730 6.1045 4.6802 C 0 0 0 0 0 0 -9.2005 5.4292 4.6866 C 0 0 0 0 0 0 -8.5353 5.7584 3.4760 O 0 0 0 0 0 0 -7.2713 5.2514 3.2661 C 0 0 0 0 0 0 -6.6397 5.5941 2.0556 C 0 0 0 0 0 0 -5.3480 5.1208 1.7576 C 0 0 0 0 0 0 -4.6570 4.2936 2.6629 C 0 0 0 0 0 0 -5.2875 3.9458 3.8826 C 0 0 0 0 0 0 -6.5804 4.4195 4.1807 C 0 0 0 0 0 0 -3.3981 3.8771 2.2900 O 0 0 0 0 0 0 -2.6746 3.0326 3.1774 C 0 0 0 0 0 0 -1.3046 2.6672 2.6353 C 0 0 0 0 0 0 -0.6118 3.5501 1.7808 C 0 0 0 0 0 0 0.6702 3.2147 1.3021 C 0 0 0 0 0 0 1.2740 1.9914 1.6660 C 0 0 0 0 0 0 0.5862 1.1194 2.5429 C 0 0 0 0 0 0 -0.6953 1.4557 3.0219 C 0 0 0 0 0 0 2.6464 1.6534 1.1547 C 0 0 0 0 0 0 3.4688 2.5384 0.9184 O 0 0 0 0 0 0 2.8422 0.3518 0.9037 N 0 0 0 0 0 0 4.0154 -0.2070 0.5133 N 0 0 0 0 0 0 4.0335 -1.4541 0.1749 C 0 0 0 0 0 0 2.8441 -2.3052 -0.0637 C 0 0 0 0 0 0 1.7775 -1.8266 -0.8622 C 0 0 0 0 0 0 0.6433 -2.6226 -1.1025 C 0 0 0 0 0 0 0.5708 -3.9139 -0.5535 C 0 0 0 0 0 0 1.6338 -4.4086 0.2249 C 0 0 0 0 0 0 2.7842 -3.6159 0.4731 C 0 0 0 0 0 0 3.8513 -4.0530 1.2280 O 0 0 0 0 0 0 3.8491 -5.3996 1.7038 C 0 0 0 0 0 0 5.1501 -5.7494 2.4323 C 0 0 0 0 0 0 6.1739 -5.0794 2.1712 O 0 0 0 0 0 0 -11.1704 5.7633 3.8346 H 0 0 0 0 0 0 -11.1235 5.8798 5.5936 H 0 0 0 0 0 0 -10.4734 7.1874 4.6049 H 0 0 0 0 0 0 -9.3239 4.3484 4.7717 H 0 0 0 0 0 0 -8.6241 5.7779 5.5449 H 0 0 0 0 0 0 -7.1532 6.2275 1.3476 H 0 0 0 0 0 0 -4.8798 5.3940 0.8236 H 0 0 0 0 0 0 -4.8006 3.3153 4.6100 H 0 0 0 0 0 0 -7.0198 4.1281 5.1218 H 0 0 0 0 0 0 -3.2383 2.1147 3.3524 H 0 0 0 0 0 0 -2.5309 3.5310 4.1372 H 0 0 0 0 0 0 -1.0612 4.4897 1.4929 H 0 0 0 0 0 0 1.1973 3.8989 0.6512 H 0 0 0 0 0 0 1.0411 0.1939 2.8678 H 0 0 0 0 0 0 -1.2060 0.7812 3.6939 H 0 0 0 0 0 0 2.0868 -0.2982 1.0547 H 0 0 0 0 0 0 5.0065 -1.9334 0.0532 H 0 0 0 0 0 0 1.8352 -0.8426 -1.3056 H 0 0 0 0 0 0 -0.1647 -2.2456 -1.7127 H 0 0 0 0 0 0 -0.2955 -4.5333 -0.7346 H 0 0 0 0 0 0 1.5449 -5.4073 0.6245 H 0 0 0 0 0 0 3.7425 -6.0986 0.8739 H 0 0 0 0 0 0 3.0187 -5.5528 2.3939 H 0 0 0 0 0 0 5.0977 -6.7118 3.2298 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 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 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 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 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 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC04464935 > 47.8064 > 8.35691e-05 > 1 > ZINC04464935-37 $$$$ ZINC04627304 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.9466 4.2505 5.0436 C 0 0 0 0 0 0 -1.9314 4.3523 3.5305 C 0 0 0 0 0 0 -1.1695 5.2545 2.8862 C 0 0 0 0 0 0 -1.0661 5.4139 1.3774 C 0 0 1 0 0 0 -1.8027 4.7759 0.8910 H 0 0 0 0 0 0 -1.3642 6.8495 0.9315 C 0 0 0 0 0 0 -1.3823 6.9655 -0.6010 C 0 0 0 0 0 0 -0.2766 6.1837 -1.3055 C 0 0 0 0 0 0 0.5210 5.2419 -0.6070 C 0 0 0 0 0 0 1.5240 4.5283 -1.2930 C 0 0 0 0 0 0 1.7295 4.7431 -2.6671 C 0 0 0 0 0 0 0.9348 5.6725 -3.3627 C 0 0 0 0 0 0 -0.0752 6.4010 -2.6883 C 0 0 0 0 0 0 -0.8971 7.3188 -3.3040 O 0 0 0 0 0 0 -0.6592 7.6447 -4.6731 C 0 0 0 0 0 0 -1.5985 8.7487 -5.1750 C 0 0 0 0 0 0 -2.3820 9.2897 -4.3619 O 0 0 0 0 0 0 0.3229 4.9894 0.8776 C 0 0 0 0 0 0 -2.7588 3.4656 2.8656 N 0 0 0 0 0 0 -2.3106 2.1523 3.2176 O 0 0 0 0 0 0 -1.7014 1.4953 2.1047 C 0 0 1 0 0 0 -0.8326 2.0915 1.8219 H 0 0 0 0 0 0 -1.1499 0.1264 2.4871 C 0 0 0 0 0 0 -1.5037 -0.4840 3.7115 C 0 0 0 0 0 0 -0.9904 -1.7517 4.0488 C 0 0 0 0 0 0 -0.1222 -2.4192 3.1639 C 0 0 0 0 0 0 0.2321 -1.8188 1.9406 C 0 0 0 0 0 0 -0.2803 -0.5508 1.6037 C 0 0 0 0 0 0 -2.6338 1.4078 0.9007 C 0 0 0 0 0 0 -3.8348 0.6793 0.9756 C 0 0 0 0 0 0 -4.6702 0.6378 -0.1513 C 0 0 0 0 0 0 -4.3788 1.2690 -1.3035 N 0 0 0 0 0 0 -3.2358 1.9783 -1.3733 C 0 0 0 0 0 0 -2.3320 2.0787 -0.3011 C 0 0 0 0 0 0 -0.9728 3.9239 5.4085 H 0 0 0 0 0 0 -2.1743 5.2203 5.4864 H 0 0 0 0 0 0 -2.6956 3.5388 5.3937 H 0 0 0 0 0 0 -0.5565 5.9283 3.4685 H 0 0 0 0 0 0 -2.3141 7.2016 1.3355 H 0 0 0 0 0 0 -0.5949 7.5143 1.3264 H 0 0 0 0 0 0 -1.3277 8.0163 -0.8918 H 0 0 0 0 0 0 -2.3336 6.5976 -0.9874 H 0 0 0 0 0 0 2.1422 3.8152 -0.7680 H 0 0 0 0 0 0 2.4978 4.1967 -3.1931 H 0 0 0 0 0 0 1.1143 5.8119 -4.4176 H 0 0 0 0 0 0 0.3647 7.9946 -4.8076 H 0 0 0 0 0 0 -0.8079 6.7652 -5.3001 H 0 0 0 0 0 0 1.0971 5.5436 1.4101 H 0 0 0 0 0 0 0.4932 3.9343 1.0908 H 0 0 0 0 0 0 -2.7578 3.5361 1.8539 H 0 0 0 0 0 0 -2.1711 0.0190 4.3970 H 0 0 0 0 0 0 -1.2651 -2.2113 4.9871 H 0 0 0 0 0 0 0.2699 -3.3921 3.4222 H 0 0 0 0 0 0 0.8948 -2.3317 1.2585 H 0 0 0 0 0 0 -0.0093 -0.0996 0.6596 H 0 0 0 0 0 0 -4.1071 0.1627 1.8845 H 0 0 0 0 0 0 -5.5974 0.0846 -0.1268 H 0 0 0 0 0 0 -3.0341 2.4778 -2.3095 H 0 0 0 0 0 0 -1.4287 2.6609 -0.4214 H 0 0 0 0 0 0 -1.5076 9.0409 -6.3884 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 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 60 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 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 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 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC04627304 > 4_S_3_18_6_5 > 21_S_20_29_23_22 > 10.3392 > 4.38596e-05 > 1 > 4_S_3_18_6_5 > 21_S_20_29_23_22 > 4_S_3_18_6_5 > 21_S_20_29_23_22 > ZINC04627304-38 $$$$ ZINC04627387 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 13.8890 12.7104 -5.2556 C 0 0 0 0 0 0 14.1643 10.9601 -4.8678 S 0 0 0 0 0 0 15.1351 11.1136 -3.3221 C 0 0 1 0 0 0 14.5067 11.6569 -2.6165 H 0 0 0 0 0 0 15.4168 9.7205 -2.7131 C 0 0 0 0 0 0 14.1894 9.0745 -2.0854 C 0 0 0 0 0 0 13.4362 8.1237 -2.8016 C 0 0 0 0 0 0 12.2973 7.5371 -2.2168 C 0 0 0 0 0 0 11.8901 7.8921 -0.9152 C 0 0 0 0 0 0 12.6585 8.8408 -0.1947 C 0 0 0 0 0 0 13.7980 9.4271 -0.7790 C 0 0 0 0 0 0 10.7536 7.2842 -0.4270 O 0 0 0 0 0 0 10.2018 7.7785 0.7857 C 0 0 0 0 0 0 8.8358 7.1216 1.0164 C 0 0 0 0 0 0 9.0074 5.8402 1.6009 O 0 0 0 0 0 0 7.7466 5.1844 1.7533 N 0 0 0 0 0 0 7.8094 3.9406 1.1399 C 0 0 0 0 0 0 8.9412 3.2257 0.9975 C 0 0 0 0 0 0 6.5100 3.4189 0.6844 C 0 0 0 0 0 0 6.1219 2.0972 0.9847 C 0 0 0 0 0 0 4.8804 1.5977 0.5440 C 0 0 0 0 0 0 3.9954 2.3980 -0.2153 C 0 0 0 0 0 0 4.4002 3.7175 -0.5228 C 0 0 0 0 0 0 5.6394 4.2228 -0.0817 C 0 0 0 0 0 0 2.6862 1.8738 -0.6682 C 0 0 0 0 0 0 1.5653 2.7092 -0.8575 C 0 0 0 0 0 0 0.3555 2.1465 -1.2962 C 0 0 0 0 0 0 0.3019 0.7643 -1.5327 C 0 0 0 0 0 0 1.4633 0.0062 -1.3155 C 0 0 0 0 0 0 2.6221 0.5428 -0.8922 N 0 0 0 0 0 0 16.4342 11.9402 -3.3883 C 0 0 0 0 0 0 16.3141 13.1829 -3.2991 O 0 0 0 0 0 0 13.4563 13.2270 -4.3990 H 0 0 0 0 0 0 14.8317 13.1979 -5.5070 H 0 0 0 0 0 0 13.2148 12.8096 -6.1050 H 0 0 0 0 0 0 16.1824 9.7949 -1.9387 H 0 0 0 0 0 0 15.8389 9.0672 -3.4771 H 0 0 0 0 0 0 13.7267 7.8569 -3.8075 H 0 0 0 0 0 0 11.7231 6.8155 -2.7776 H 0 0 0 0 0 0 12.3972 9.1395 0.8078 H 0 0 0 0 0 0 14.3735 10.1567 -0.2275 H 0 0 0 0 0 0 10.0585 8.8569 0.7004 H 0 0 0 0 0 0 10.8653 7.5907 1.6310 H 0 0 0 0 0 0 8.2906 7.0597 0.0730 H 0 0 0 0 0 0 8.2520 7.7421 1.6978 H 0 0 0 0 0 0 6.9997 5.8012 1.4706 H 0 0 0 0 0 0 9.8928 3.5972 1.3501 H 0 0 0 0 0 0 8.9373 2.2566 0.5217 H 0 0 0 0 0 0 6.7754 1.4624 1.5653 H 0 0 0 0 0 0 4.6022 0.5835 0.7916 H 0 0 0 0 0 0 3.7639 4.3506 -1.1223 H 0 0 0 0 0 0 5.9287 5.2261 -0.3568 H 0 0 0 0 0 0 1.6246 3.7682 -0.6586 H 0 0 0 0 0 0 -0.5168 2.7654 -1.4468 H 0 0 0 0 0 0 -0.6076 0.2912 -1.8717 H 0 0 0 0 0 0 1.4614 -1.0605 -1.4844 H 0 0 0 0 0 0 17.5203 11.3339 -3.5264 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 4 1 0 0 0 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 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 1 0 0 0 14 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 17 18 2 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 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 2 0 0 0 31 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC04627387 > 3_S_2_31_5_4 > -6.54903 > 7.45287e-05 > 1 > 3_S_2_31_5_4 > 3_S_2_31_5_4 > ZINC04627387-39 $$$$