ZINC00011829 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.9512 6.0985 1.5876 C 0 0 0 0 0 0 2.3868 5.6975 0.1636 C 0 0 2 0 0 0 1.6076 6.0374 -0.5209 H 0 0 0 0 0 0 2.4252 4.1785 0.0524 C 0 0 0 0 0 0 1.2024 3.4726 0.0052 C 0 0 0 0 0 0 1.1732 2.0643 -0.0735 C 0 0 0 0 0 0 2.3943 1.3593 -0.1081 C 0 0 0 0 0 0 3.6208 2.0507 -0.0677 C 0 0 0 0 0 0 3.6462 3.4590 0.0128 C 0 0 0 0 0 0 4.9927 4.1645 0.0178 C 0 0 0 0 0 0 4.9219 5.6551 0.3771 C 0 0 0 0 0 0 3.7185 6.3448 -0.2927 C 0 0 2 0 0 0 3.8021 6.1336 -1.3605 H 0 0 0 0 0 0 3.7288 7.8835 -0.1497 C 0 0 0 0 0 0 4.9033 8.4994 -0.7401 N 0 0 0 0 0 0 5.9953 9.0385 -0.0703 C 0 0 0 0 0 0 6.8539 9.5148 -1.0343 C 0 0 0 0 0 0 6.3102 9.2861 -2.2952 N 0 0 0 0 0 0 5.1564 8.6802 -2.0439 C 0 0 0 0 0 0 -0.1396 1.3279 -0.1176 C 0 0 0 0 0 0 -1.2019 1.9900 -0.0831 O 0 0 0 0 0 0 2.6722 5.7693 2.3352 H 0 0 0 0 0 0 1.8125 7.1730 1.6927 H 0 0 0 0 0 0 0.9966 5.6357 1.8412 H 0 0 0 0 0 0 0.2609 4.0026 0.0355 H 0 0 0 0 0 0 2.3726 0.2806 -0.1698 H 0 0 0 0 0 0 4.5412 1.4884 -0.1047 H 0 0 0 0 0 0 5.6704 3.6491 0.6991 H 0 0 0 0 0 0 5.4144 4.0553 -0.9819 H 0 0 0 0 0 0 5.8630 6.1287 0.0987 H 0 0 0 0 0 0 4.8376 5.7598 1.4586 H 0 0 0 0 0 0 2.8460 8.3108 -0.6273 H 0 0 0 0 0 0 3.6895 8.1733 0.9001 H 0 0 0 0 0 0 6.0740 9.0362 1.0067 H 0 0 0 0 0 0 7.8118 10.0017 -0.9193 H 0 0 0 0 0 0 4.4802 8.3613 -2.8245 H 0 0 0 0 0 0 -0.1264 0.0780 -0.1869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC00011829 > 2_S_4_12_1_3 > 12_S_14_2_11_13 > 12.126 > 8.74202e-05 > 1 > 2_S_4_12_1_3 > 12_S_14_2_11_13 > 2_S_4_12_1_3 > 12_S_14_2_11_13 > ZINC00011829-0 $$$$ ZINC00013836 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 4.4290 0.2292 -0.1255 C 0 0 0 0 0 0 3.8561 -1.0747 -0.1096 C 0 0 0 0 0 0 2.4537 -1.2619 -0.0423 C 0 0 0 0 0 0 1.6905 -0.0849 0.0063 C 0 0 0 0 0 0 2.2284 1.2321 -0.0073 C 0 0 0 0 0 0 3.6254 1.3988 -0.0747 C 0 0 0 0 0 0 1.3057 2.1580 0.0476 N 0 0 0 0 0 0 1.4205 3.5327 0.0495 C 0 0 0 0 0 0 0.0958 3.9207 0.0973 C 0 0 0 0 0 0 -0.7774 2.8026 0.1447 N 0 0 0 0 0 0 -0.0012 1.7562 0.1014 C 0 0 0 0 0 0 -0.0850 -0.0353 0.0924 S 0 0 0 0 0 0 -0.3204 5.3309 0.1160 C 0 0 0 0 0 0 0.4796 6.2690 0.2193 O 0 0 0 0 0 0 -1.8011 5.5953 0.0256 C 0 0 1 0 0 0 -2.4453 4.7337 -0.1378 H 0 0 0 0 0 0 -2.3583 6.7066 0.8902 C 0 0 0 0 0 0 -2.2499 6.9021 -0.6064 C 0 0 2 0 0 0 -1.4906 7.5909 -0.9704 H 0 0 0 0 0 0 -3.5566 6.8704 -1.3946 C 0 0 0 0 0 0 -4.4767 6.1283 -0.9854 O 0 0 0 0 0 0 5.5028 0.3347 -0.1786 H 0 0 0 0 0 0 4.5036 -1.9401 -0.1508 H 0 0 0 0 0 0 1.9969 -2.2405 -0.0304 H 0 0 0 0 0 0 4.0594 2.3862 -0.0878 H 0 0 0 0 0 0 2.3428 4.0957 0.0097 H 0 0 0 0 0 0 -3.3505 6.5582 1.3118 H 0 0 0 0 0 0 -1.6730 7.2782 1.5112 H 0 0 0 0 0 0 -3.6121 7.6035 -2.4043 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00013836 > 15_S_13_18_17_16 > 18_S_20_15_17_19 > 38.1321 > 0.000122543 > 1 > 15_S_13_18_17_16 > 18_S_20_15_17_19 > 15_S_13_18_17_16 > 18_S_20_15_17_19 > ZINC00013836-1 $$$$ ZINC00034219 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.6897 -0.9169 0.0795 C 0 0 0 0 0 0 -7.5985 -0.0088 0.0746 O 0 0 0 0 0 0 -6.3216 -0.5232 0.0605 C 0 0 0 0 0 0 -6.0222 -1.9115 0.0506 C 0 0 0 0 0 0 -4.6848 -2.3559 0.0364 C 0 0 0 0 0 0 -3.6529 -1.4029 0.0322 C 0 0 0 0 0 0 -3.9193 -0.0040 0.0419 C 0 0 0 0 0 0 -5.2660 0.4128 0.0560 C 0 0 0 0 0 0 -2.7450 0.7309 0.0353 N 0 0 0 0 0 0 -1.8079 -0.2165 0.0220 C 0 0 0 0 0 0 -2.2734 -1.4740 0.0195 N 0 0 0 0 0 0 -1.6690 -2.2780 0.0100 H 0 0 0 0 0 0 -0.0752 0.0562 0.0080 S 0 0 0 0 0 0 -0.0500 1.8727 0.0180 C 0 0 0 0 0 0 1.3853 2.3596 0.0082 C 0 0 0 0 0 0 2.0701 2.5759 1.2223 C 0 0 0 0 0 0 3.4048 3.0293 1.2107 C 0 0 0 0 0 0 4.0729 3.2690 -0.0102 C 0 0 0 0 0 0 3.3832 3.0440 -1.2219 C 0 0 0 0 0 0 2.0484 2.5906 -1.2153 C 0 0 0 0 0 0 5.4985 3.7546 -0.0200 C 0 0 0 0 0 0 6.0579 3.9558 -1.1218 O 0 0 0 0 0 0 -8.6755 -1.5515 0.9666 H 0 0 0 0 0 0 -9.6239 -0.3557 0.0907 H 0 0 0 0 0 0 -8.6913 -1.5421 -0.8143 H 0 0 0 0 0 0 -6.8046 -2.6556 0.0537 H 0 0 0 0 0 0 -4.4604 -3.4112 0.0289 H 0 0 0 0 0 0 -5.4838 1.4686 0.0635 H 0 0 0 0 0 0 -0.5813 2.2557 -0.8539 H 0 0 0 0 0 0 -0.5659 2.2458 0.9033 H 0 0 0 0 0 0 1.5804 2.3944 2.1669 H 0 0 0 0 0 0 3.9353 3.1981 2.1371 H 0 0 0 0 0 0 3.8972 3.2240 -2.1555 H 0 0 0 0 0 0 1.5420 2.4205 -2.1531 H 0 0 0 0 0 0 6.0774 3.9425 1.0741 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC00034219 > -19.2836 > 5.977e-05 > 1 > ZINC00034219-2 $$$$ ZINC00215836 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1165 3.8176 -0.4385 C 0 0 0 0 0 0 -0.2198 3.9656 -1.5082 C 0 0 0 0 0 0 0.9809 3.2323 -1.5293 C 0 0 0 0 0 0 1.3127 2.3165 -0.4926 C 0 0 0 0 0 0 0.4037 2.2068 0.5994 C 0 0 0 0 0 0 -0.7984 2.9454 0.6152 C 0 0 0 0 0 0 0.7050 1.3260 1.7957 C 0 0 0 0 0 0 1.7436 0.2605 1.4765 C 0 0 0 0 0 0 2.9439 0.8646 0.7445 C 0 0 0 0 0 0 2.5532 1.5615 -0.4959 N 0 0 0 0 0 0 3.3424 1.4111 -1.6004 C 0 0 0 0 0 0 2.8965 1.4203 -2.7524 O 0 0 0 0 0 0 4.8513 1.1815 -1.4455 C 0 0 0 0 0 0 5.6964 2.5252 -0.5628 S 0 0 0 0 0 0 7.3858 2.0040 -0.5206 C 0 0 0 0 0 0 7.8925 0.8504 0.1412 C 0 0 0 0 0 0 9.2691 0.5885 -0.0169 C 0 0 0 0 0 0 10.0709 1.4540 -0.7855 C 0 0 0 0 0 0 9.4595 2.5653 -1.3802 C 0 0 0 0 0 0 8.1507 2.8395 -1.2629 N 0 0 0 0 0 0 7.0867 -0.0998 0.9897 C 0 0 0 0 0 0 5.9705 0.2319 1.4378 O 0 0 0 0 0 0 -2.0367 4.3823 -0.4185 H 0 0 0 0 0 0 -0.4449 4.6472 -2.3148 H 0 0 0 0 0 0 1.6443 3.4049 -2.3627 H 0 0 0 0 0 0 -1.4786 2.8509 1.4487 H 0 0 0 0 0 0 1.0746 1.9660 2.5977 H 0 0 0 0 0 0 -0.2099 0.8563 2.1580 H 0 0 0 0 0 0 2.0702 -0.2409 2.3883 H 0 0 0 0 0 0 1.2956 -0.5057 0.8427 H 0 0 0 0 0 0 3.4818 1.5597 1.3913 H 0 0 0 0 0 0 3.6205 0.0318 0.5613 H 0 0 0 0 0 0 5.0593 0.2178 -0.9868 H 0 0 0 0 0 0 5.2977 1.1253 -2.4377 H 0 0 0 0 0 0 9.7188 -0.2721 0.4573 H 0 0 0 0 0 0 11.1258 1.2655 -0.9080 H 0 0 0 0 0 0 10.0401 3.2537 -1.9764 H 0 0 0 0 0 0 7.5766 -1.2245 1.2333 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC00215836 > -3.88835 > 0.000108234 > 1 > ZINC00215836-3 $$$$ ZINC00259609 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.9254 -0.7699 0.4704 C 0 0 0 0 0 0 -4.5890 -0.0598 0.6351 C 0 0 0 0 0 0 -3.7222 -0.5658 1.3403 O 0 0 0 0 0 0 -4.4734 1.1181 0.0074 N 0 0 0 0 0 0 -3.3597 1.9956 -0.0069 C 0 0 0 0 0 0 -2.0265 1.5350 -0.1055 C 0 0 0 0 0 0 -0.9545 2.4540 -0.1734 C 0 0 0 0 0 0 -1.2272 3.8389 -0.1279 C 0 0 0 0 0 0 -2.5513 4.3052 -0.0307 C 0 0 0 0 0 0 -3.6145 3.3859 0.0227 C 0 0 0 0 0 0 -5.2738 3.9945 0.1534 S 0 0 0 0 0 0 -5.5891 3.9862 1.8996 C 0 0 0 0 0 0 -4.6696 3.4616 2.8381 C 0 0 0 0 0 0 -4.9803 3.4725 4.2124 C 0 0 0 0 0 0 -6.2041 4.0058 4.6569 C 0 0 0 0 0 0 -7.1211 4.5287 3.7267 C 0 0 0 0 0 0 -6.8137 4.5172 2.3521 C 0 0 0 0 0 0 -6.5020 4.0163 5.9771 F 0 0 0 0 0 0 0.4630 1.9693 -0.3082 C 0 0 0 0 0 0 0.6728 0.7416 -0.4173 O 0 0 0 0 0 0 -6.1330 -0.9515 -0.5839 H 0 0 0 0 0 0 -5.9076 -1.7312 0.9847 H 0 0 0 0 0 0 -6.7304 -0.1698 0.8940 H 0 0 0 0 0 0 -5.3094 1.5005 -0.4037 H 0 0 0 0 0 0 -1.8029 0.4776 -0.1439 H 0 0 0 0 0 0 -0.4033 4.5370 -0.1777 H 0 0 0 0 0 0 -2.7448 5.3662 -0.0013 H 0 0 0 0 0 0 -3.7224 3.0399 2.5362 H 0 0 0 0 0 0 -4.2773 3.0685 4.9259 H 0 0 0 0 0 0 -8.0589 4.9372 4.0713 H 0 0 0 0 0 0 -7.5193 4.9188 1.6401 H 0 0 0 0 0 0 1.3834 2.8173 -0.3198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00259609 > -19.0009 > 6.54765e-05 > 1 > ZINC00259609-4 $$$$ ZINC00263338 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 9.8052 5.9766 0.4052 C 0 0 0 0 0 0 8.9613 5.4876 -0.6264 O 0 0 0 0 0 0 8.2202 4.3539 -0.3727 C 0 0 0 0 0 0 7.3851 3.8915 -1.4091 C 0 0 0 0 0 0 6.5915 2.7406 -1.2391 C 0 0 0 0 0 0 6.6173 2.0353 -0.0177 C 0 0 0 0 0 0 7.4574 2.4863 1.0221 C 0 0 0 0 0 0 8.2509 3.6372 0.8496 C 0 0 0 0 0 0 5.8003 0.8190 0.1557 C 0 0 0 0 0 0 5.6103 -0.0922 -0.8232 C 0 0 0 0 0 0 4.8345 -1.3277 -0.7205 C 0 0 0 0 0 0 5.2874 -2.3522 -1.2385 O 0 0 0 0 0 0 3.5903 -1.2865 -0.1592 N 0 0 0 0 0 0 2.8420 -0.0847 0.0851 C 0 0 0 0 0 0 1.5626 0.0719 -0.5002 C 0 0 0 0 0 0 0.7776 1.2087 -0.2260 C 0 0 0 0 0 0 1.2578 2.2032 0.6457 C 0 0 0 0 0 0 2.5243 2.0566 1.2410 C 0 0 0 0 0 0 3.3080 0.9186 0.9677 C 0 0 0 0 0 0 4.9071 0.8081 1.6762 S 0 0 0 0 0 0 2.8834 -2.5649 0.0722 C 0 0 0 0 0 0 2.5334 -2.7442 1.5437 C 0 0 0 0 0 0 3.4791 -2.7553 2.3600 O 0 0 0 0 0 0 9.2327 6.2480 1.2932 H 0 0 0 0 0 0 10.5683 5.2455 0.6755 H 0 0 0 0 0 0 10.3170 6.8733 0.0564 H 0 0 0 0 0 0 7.3528 4.4280 -2.3456 H 0 0 0 0 0 0 5.9539 2.4099 -2.0456 H 0 0 0 0 0 0 7.4989 1.9450 1.9565 H 0 0 0 0 0 0 8.8756 3.9448 1.6733 H 0 0 0 0 0 0 6.1641 0.0307 -1.7399 H 0 0 0 0 0 0 1.1661 -0.6896 -1.1543 H 0 0 0 0 0 0 -0.2010 1.3042 -0.6723 H 0 0 0 0 0 0 0.6535 3.0702 0.8657 H 0 0 0 0 0 0 2.8996 2.8148 1.9113 H 0 0 0 0 0 0 1.9776 -2.6280 -0.5267 H 0 0 0 0 0 0 3.4641 -3.4473 -0.1945 H 0 0 0 0 0 0 1.3210 -2.8632 1.8232 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC00263338 > 14.3862 > 8.597e-05 > 1 > ZINC00263338-5 $$$$ ZINC00309740 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0876 0.0076 -0.5685 C 0 0 0 0 0 0 -0.0599 1.3922 -0.3176 C 0 0 0 0 0 0 1.1572 2.0420 -0.0177 C 0 0 0 0 0 0 2.3435 1.2798 0.0293 C 0 0 0 0 0 0 2.3302 -0.1152 -0.2154 C 0 0 0 0 0 0 1.0999 -0.7448 -0.5171 C 0 0 0 0 0 0 3.5400 -0.8762 -0.1455 N 0 0 0 0 0 0 3.6892 -1.9971 0.5764 C 0 0 0 0 0 0 2.8199 -2.5779 1.2285 O 0 0 0 0 0 0 5.1159 -2.5455 0.4964 C 0 0 2 0 0 0 5.0506 -3.5324 0.0373 H 0 0 0 0 0 0 5.7559 -2.6760 1.9095 C 0 0 0 0 0 0 6.3611 -1.3749 2.3991 C 0 0 0 0 0 0 6.9676 -0.5419 1.5448 C 0 0 0 0 0 0 7.0778 -0.8489 0.0668 C 0 0 0 0 0 0 5.8016 -1.5468 -0.4724 C 0 0 2 0 0 0 6.0351 -2.0398 -1.4164 H 0 0 0 0 0 0 4.6839 -0.5454 -0.7640 C 0 0 0 0 0 0 4.8649 0.4057 -1.5236 O 0 0 0 0 0 0 7.6909 0.9531 2.0086 Cl 0 0 0 0 0 0 1.2274 3.4853 0.2710 C 0 0 0 0 0 0 0.1917 4.3378 0.3851 C 0 0 0 0 0 0 0.3324 5.8488 0.6834 C 0 0 0 0 0 0 1.3592 6.1968 1.3065 O 0 0 0 0 0 0 -1.0260 -0.4753 -0.7950 H 0 0 0 0 0 0 -0.9813 1.9524 -0.3594 H 0 0 0 0 0 0 3.2705 1.7833 0.2640 H 0 0 0 0 0 0 1.0545 -1.8078 -0.7034 H 0 0 0 0 0 0 5.0170 -3.0146 2.6383 H 0 0 0 0 0 0 6.5397 -3.4337 1.9001 H 0 0 0 0 0 0 6.3149 -1.1509 3.4559 H 0 0 0 0 0 0 7.2898 0.0658 -0.4906 H 0 0 0 0 0 0 7.9403 -1.4996 -0.0763 H 0 0 0 0 0 0 2.2150 3.9059 0.4029 H 0 0 0 0 0 0 -0.8203 3.9922 0.2690 H 0 0 0 0 0 0 -0.5901 6.5697 0.2486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC00309740 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 24.303 > 7.88553e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC00309740-6 $$$$ ZINC00317051 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.8276 5.2785 -1.8093 C 0 0 0 0 0 0 -1.2066 5.3283 -0.4068 C 0 0 2 0 0 0 -0.4811 6.1426 -0.4143 H 0 0 0 0 0 0 -0.4669 4.0637 -0.0622 C 0 0 0 0 0 0 0.8592 3.9407 0.2663 C 0 0 0 0 0 0 1.2513 2.5974 0.5409 C 0 0 0 0 0 0 0.2170 1.7076 0.4179 C 0 0 0 0 0 0 -1.2653 2.5088 -0.0268 S 0 0 0 0 0 0 -2.2173 5.7528 0.5553 N 0 0 0 0 0 0 -2.3128 5.5852 1.8770 C 0 0 0 0 0 0 -1.4256 5.0476 2.5456 O 0 0 0 0 0 0 -3.6089 5.9863 2.5539 C 0 0 0 0 0 0 -3.9983 5.2058 3.6719 C 0 0 0 0 0 0 -5.1286 5.5259 4.4452 C 0 0 0 0 0 0 -5.8925 6.6574 4.1230 C 0 0 0 0 0 0 -5.5261 7.4493 3.0210 C 0 0 0 0 0 0 -4.4084 7.1311 2.2148 C 0 0 0 0 0 0 -4.1541 8.0492 1.0468 C 0 0 0 0 0 0 -3.9301 7.5554 -0.0814 O 0 0 0 0 0 0 -1.0716 5.0744 -2.5668 H 0 0 0 0 0 0 -2.5930 4.5055 -1.8776 H 0 0 0 0 0 0 -2.3009 6.2301 -2.0580 H 0 0 0 0 0 0 1.5489 4.7692 0.3290 H 0 0 0 0 0 0 2.2617 2.3405 0.8228 H 0 0 0 0 0 0 0.2219 0.6405 0.5769 H 0 0 0 0 0 0 -2.9589 6.3758 0.1814 H 0 0 0 0 0 0 -3.4038 4.3474 3.9505 H 0 0 0 0 0 0 -5.3960 4.9126 5.2921 H 0 0 0 0 0 0 -6.7549 6.9237 4.7148 H 0 0 0 0 0 0 -6.1107 8.3232 2.7685 H 0 0 0 0 0 0 -4.2450 9.2813 1.2282 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00317051 > 2_R_9_4_1_3 > -30.3814 > 0.000182668 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC00317051-7 $$$$ ZINC00322789 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 5.3754 10.0836 -1.0624 C 0 0 0 0 0 0 4.4520 10.1944 0.0029 C 0 0 0 0 0 0 3.5624 9.1352 0.2805 C 0 0 0 0 0 0 3.6253 7.9865 -0.5248 C 0 0 0 0 0 0 4.5360 7.8464 -1.5952 C 0 0 0 0 0 0 5.4187 8.9157 -1.8589 C 0 0 0 0 0 0 4.3600 6.6176 -2.1947 N 0 0 0 0 0 0 3.3673 6.0730 -1.4757 C 0 0 0 0 0 0 2.8701 6.8349 -0.4511 O 0 0 0 0 0 0 2.6648 4.4807 -1.7418 S 0 0 0 0 0 0 1.4205 4.4659 -0.4116 C 0 0 0 0 0 0 0.6501 3.1879 -0.4029 C 0 0 0 0 0 0 0.6614 2.0418 -1.1509 C 0 0 0 0 0 0 -0.3491 1.2022 -0.6021 C 0 0 0 0 0 0 -0.9097 1.8864 0.4408 C 0 0 0 0 0 0 -0.3015 3.1031 0.5672 O 0 0 0 0 0 0 -1.9996 1.4961 1.3637 C 0 0 0 0 0 0 -2.5283 0.3714 1.2106 O 0 0 0 0 0 0 6.0547 10.8994 -1.2699 H 0 0 0 0 0 0 4.4269 11.0922 0.6064 H 0 0 0 0 0 0 2.8472 9.1929 1.0876 H 0 0 0 0 0 0 6.1210 8.8250 -2.6732 H 0 0 0 0 0 0 0.7332 5.3017 -0.5444 H 0 0 0 0 0 0 1.9134 4.5979 0.5518 H 0 0 0 0 0 0 1.3125 1.8332 -1.9860 H 0 0 0 0 0 0 -0.6556 0.2131 -0.9073 H 0 0 0 0 0 0 -2.3548 2.2952 2.2592 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC00322789 > 10.435 > 0.000152355 > 1 > ZINC00322789-8 $$$$ ZINC00524870 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.7458 3.9638 1.1106 C 0 0 0 0 0 0 6.0902 4.2300 -0.2574 C 0 0 1 0 0 0 6.4033 5.2353 -0.5414 H 0 0 0 0 0 0 6.6200 3.3092 -1.3597 C 0 0 0 0 0 0 6.8923 1.9418 -1.1270 C 0 0 0 0 0 0 7.3812 1.1238 -2.1636 C 0 0 0 0 0 0 7.6070 1.6648 -3.4431 C 0 0 0 0 0 0 7.3351 3.0242 -3.6862 C 0 0 0 0 0 0 6.8417 3.8405 -2.6497 C 0 0 0 0 0 0 4.6266 4.2625 -0.1125 N 0 0 0 0 0 0 3.9683 5.5782 -0.1258 C 0 0 0 0 0 0 2.5107 5.2313 -0.1013 C 0 0 0 0 0 0 1.4046 6.0967 -0.1379 C 0 0 0 0 0 0 0.1201 5.5149 -0.1000 C 0 0 0 0 0 0 -0.0248 4.1109 0.0099 C 0 0 0 0 0 0 1.1009 3.2526 0.0784 C 0 0 0 0 0 0 2.3815 3.8519 -0.0300 C 0 0 0 0 0 0 3.7410 3.2325 -0.1168 C 0 0 0 0 0 0 4.0182 2.0410 -0.2204 O 0 0 0 0 0 0 0.8771 1.7863 0.3163 C 0 0 0 0 0 0 1.5977 1.1912 1.1455 O 0 0 0 0 0 0 6.4621 2.9898 1.5111 H 0 0 0 0 0 0 7.8329 3.9940 1.0379 H 0 0 0 0 0 0 6.4408 4.7115 1.8429 H 0 0 0 0 0 0 6.6923 1.4994 -0.1618 H 0 0 0 0 0 0 7.5629 0.0757 -1.9762 H 0 0 0 0 0 0 7.9716 1.0328 -4.2391 H 0 0 0 0 0 0 7.4940 3.4384 -4.6706 H 0 0 0 0 0 0 6.6261 4.8789 -2.8528 H 0 0 0 0 0 0 4.2123 6.1351 -1.0308 H 0 0 0 0 0 0 4.2414 6.1623 0.7532 H 0 0 0 0 0 0 1.5293 7.1669 -0.2009 H 0 0 0 0 0 0 -0.7603 6.1382 -0.1344 H 0 0 0 0 0 0 -1.0087 3.6672 0.0725 H 0 0 0 0 0 0 -0.1077 1.2494 -0.2400 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC00524870 > 2_S_10_4_1_3 > 21.5119 > 0.000122833 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC00524870-9 $$$$ ZINC00527379 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.8937 4.2137 0.1593 C 0 0 0 0 0 0 3.4625 3.6745 0.1874 C 0 0 0 0 0 0 3.5111 2.2699 -0.0120 O 0 0 0 0 0 0 2.3246 1.5688 -0.0131 C 0 0 0 0 0 0 1.0468 2.1599 0.1537 C 0 0 0 0 0 0 -0.1146 1.3630 0.1373 C 0 0 0 0 0 0 -0.0204 -0.0275 -0.0529 C 0 0 0 0 0 0 1.2490 -0.6246 -0.2030 C 0 0 0 0 0 0 2.4101 0.1732 -0.1883 C 0 0 0 0 0 0 1.3535 -2.1297 -0.3574 C 0 0 0 0 0 0 0.0731 -2.8253 -0.2705 N 0 0 0 0 0 0 -1.0721 -2.0236 -0.6982 C 0 0 0 0 0 0 -1.1672 -0.7839 -0.0643 O 0 0 0 0 0 0 -0.0298 -4.1719 -0.1311 C 0 0 0 0 0 0 0.9944 -5.0263 -0.6039 C 0 0 0 0 0 0 0.8855 -6.4245 -0.4683 C 0 0 0 0 0 0 -0.2434 -7.0017 0.1493 C 0 0 0 0 0 0 -1.2592 -6.1530 0.6366 C 0 0 0 0 0 0 -1.1536 -4.7542 0.5009 C 0 0 0 0 0 0 -0.3595 -8.4961 0.2880 C 0 0 0 0 0 0 -1.3784 -8.9696 0.8389 O 0 0 0 0 0 0 4.9081 5.2931 0.3090 H 0 0 0 0 0 0 5.4964 3.7565 0.9442 H 0 0 0 0 0 0 5.3710 3.9994 -0.7971 H 0 0 0 0 0 0 2.8753 4.1506 -0.5994 H 0 0 0 0 0 0 3.0016 3.9070 1.1488 H 0 0 0 0 0 0 0.9276 3.2220 0.2972 H 0 0 0 0 0 0 -1.0858 1.8164 0.2663 H 0 0 0 0 0 0 3.3794 -0.2885 -0.3037 H 0 0 0 0 0 0 2.0203 -2.5132 0.4162 H 0 0 0 0 0 0 1.8148 -2.3439 -1.3218 H 0 0 0 0 0 0 -2.0024 -2.5647 -0.5325 H 0 0 0 0 0 0 -0.9768 -1.8609 -1.7730 H 0 0 0 0 0 0 1.8712 -4.6327 -1.0922 H 0 0 0 0 0 0 1.6659 -7.0734 -0.8394 H 0 0 0 0 0 0 -2.1191 -6.5929 1.1212 H 0 0 0 0 0 0 -1.9403 -4.1411 0.9115 H 0 0 0 0 0 0 0.5663 -9.2120 -0.1553 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC00527379 > -0.712354 > 6.67048e-05 > 1 > ZINC00527379-10 $$$$ ZINC00874374 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 10.2306 -1.8703 -0.1089 C 0 0 0 0 0 0 8.7497 -2.2529 -0.0968 C 0 0 0 0 0 0 7.9806 -1.0595 -0.0828 O 0 0 0 0 0 0 6.6073 -1.1688 -0.0702 C 0 0 0 0 0 0 5.9026 -2.3963 -0.0701 C 0 0 0 0 0 0 4.4946 -2.4074 -0.0566 C 0 0 0 0 0 0 3.7500 -1.2121 -0.0429 C 0 0 0 0 0 0 4.4619 0.0139 -0.0430 C 0 0 0 0 0 0 5.8720 0.0311 -0.0565 C 0 0 0 0 0 0 3.7395 1.2223 -0.0294 C 0 0 0 0 0 0 2.3315 1.2141 -0.0159 C 0 0 0 0 0 0 1.3453 2.2713 -0.0006 C 0 0 0 0 0 0 0.0667 1.7732 0.0090 C 0 0 0 0 0 0 -0.0189 0.0298 0.0003 S 0 0 0 0 0 0 1.7351 -0.0806 -0.0172 C 0 0 0 0 0 0 2.4030 -1.2736 -0.0302 N 0 0 0 0 0 0 -1.2004 2.5242 0.0254 C 0 0 0 0 0 0 -1.1259 3.7731 0.0315 O 0 0 0 0 0 0 10.4708 -1.2741 -0.9894 H 0 0 0 0 0 0 10.4878 -1.2838 0.7732 H 0 0 0 0 0 0 10.8635 -2.7575 -0.1199 H 0 0 0 0 0 0 8.5336 -2.8557 0.7868 H 0 0 0 0 0 0 8.5165 -2.8459 -0.9826 H 0 0 0 0 0 0 6.4132 -3.3459 -0.0802 H 0 0 0 0 0 0 3.9667 -3.3493 -0.0567 H 0 0 0 0 0 0 6.4018 0.9722 -0.0564 H 0 0 0 0 0 0 4.2595 2.1683 -0.0292 H 0 0 0 0 0 0 1.5627 3.3288 0.0031 H 0 0 0 0 0 0 -2.2890 1.9102 0.0324 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00874374 > -23.7529 > 0.000121859 > 1 > ZINC00874374-11 $$$$ ZINC00874958 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.7483 4.4314 0.1259 C 0 0 0 0 0 0 3.4897 3.5910 0.0845 C 0 0 0 0 0 0 2.2257 4.1952 0.1568 C 0 0 0 0 0 0 1.0642 3.4014 0.1272 C 0 0 0 0 0 0 1.1523 1.9869 0.0192 C 0 0 0 0 0 0 2.4318 1.3712 -0.0698 C 0 0 0 0 0 0 3.5877 2.1924 -0.0225 C 0 0 0 0 0 0 2.4764 -0.0531 -0.1841 C 0 0 0 0 0 0 1.2504 -0.7477 -0.1669 C 0 0 0 0 0 0 0.0421 -0.0571 -0.0638 C 0 0 0 0 0 0 -0.0003 1.2839 0.0157 N 0 0 0 0 0 0 -1.2631 -0.7522 -0.0330 C 0 0 0 0 0 0 -1.3806 -2.0834 0.4167 C 0 0 0 0 0 0 -2.6388 -2.7011 0.4217 C 0 0 0 0 0 0 -3.7662 -2.0868 0.0168 N 0 0 0 0 0 0 -3.6616 -0.8159 -0.4132 C 0 0 0 0 0 0 -2.4489 -0.1158 -0.4570 C 0 0 0 0 0 0 3.7299 -0.8901 -0.3234 C 0 0 0 0 0 0 4.7910 -0.3962 -0.7614 O 0 0 0 0 0 0 -0.2923 4.0832 0.2182 C 0 0 0 0 0 0 5.1432 4.4635 1.1414 H 0 0 0 0 0 0 5.5126 4.0046 -0.5248 H 0 0 0 0 0 0 4.5541 5.4514 -0.2053 H 0 0 0 0 0 0 2.1483 5.2685 0.2411 H 0 0 0 0 0 0 4.5748 1.7599 -0.0642 H 0 0 0 0 0 0 1.2797 -1.8244 -0.2532 H 0 0 0 0 0 0 -0.5128 -2.6244 0.7645 H 0 0 0 0 0 0 -2.7453 -3.7194 0.7655 H 0 0 0 0 0 0 -4.5774 -0.3418 -0.7337 H 0 0 0 0 0 0 -2.4155 0.9038 -0.8108 H 0 0 0 0 0 0 -0.8317 3.7253 1.0957 H 0 0 0 0 0 0 -0.1999 5.1662 0.2913 H 0 0 0 0 0 0 -0.8874 3.8492 -0.6650 H 0 0 0 0 0 0 3.6505 -2.1054 -0.0287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC00874958 > -88.7117 > 0.000162017 > 1 > ZINC00874958-12 $$$$ ZINC01026055 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.0344 5.8620 -1.1561 C 0 0 0 0 0 0 0.0105 5.3657 -0.1176 C 0 0 1 0 0 0 0.3100 5.7489 0.8588 H 0 0 0 0 0 0 -1.3758 5.9596 -0.4319 C 0 0 0 0 0 0 -2.4785 5.2501 0.3555 C 0 0 1 0 0 0 -2.3350 5.3758 1.4293 H 0 0 0 0 0 0 -3.8669 5.6843 -0.0074 C 0 0 0 0 0 0 -4.4519 6.9551 0.1257 C 0 0 0 0 0 0 -5.7964 7.0993 -0.2753 C 0 0 0 0 0 0 -6.5003 5.9984 -0.8197 C 0 0 0 0 0 0 -5.8873 4.7301 -0.9757 C 0 0 0 0 0 0 -4.5550 4.5905 -0.5098 C 0 0 0 0 0 0 -3.6760 3.3810 -0.4242 C 0 0 0 0 0 0 -4.0071 2.2102 -0.6029 O 0 0 0 0 0 0 -2.4683 3.8173 0.0328 N 0 0 0 0 0 0 -1.2268 3.1038 0.0819 C 0 0 0 0 0 0 -0.0048 3.8365 0.0324 C 0 0 0 0 0 0 1.2221 3.1425 0.1473 C 0 0 0 0 0 0 1.2515 1.7429 0.2778 C 0 0 0 0 0 0 0.0492 1.0182 0.3072 C 0 0 0 0 0 0 -1.1805 1.6936 0.2166 C 0 0 0 0 0 0 -6.6547 3.6380 -1.6643 C 0 0 0 0 0 0 -6.0702 2.9295 -2.5107 O 0 0 0 0 0 0 0.8392 5.4242 -2.1360 H 0 0 0 0 0 0 0.9864 6.9458 -1.2636 H 0 0 0 0 0 0 2.0589 5.6184 -0.8796 H 0 0 0 0 0 0 -1.5883 5.8322 -1.4953 H 0 0 0 0 0 0 -1.3893 7.0330 -0.2421 H 0 0 0 0 0 0 -3.8986 7.7889 0.5302 H 0 0 0 0 0 0 -6.2918 8.0539 -0.1843 H 0 0 0 0 0 0 -7.5217 6.1157 -1.1543 H 0 0 0 0 0 0 2.1591 3.6768 0.1372 H 0 0 0 0 0 0 2.1959 1.2249 0.3559 H 0 0 0 0 0 0 0.0627 -0.0572 0.4073 H 0 0 0 0 0 0 -2.0843 1.1042 0.2665 H 0 0 0 0 0 0 -7.8841 3.5603 -1.4416 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01026055 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 42.3261 > 7.68566e-05 > 1 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > ZINC01026055-13 $$$$ ZINC01291401 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -10.4286 5.7717 2.0745 C 0 0 0 0 0 0 -9.9771 5.9130 0.6176 C 0 0 0 0 0 0 -8.5308 6.2605 0.4927 C 0 0 0 0 0 0 -7.5033 5.3830 0.2381 C 0 0 0 0 0 0 -6.2209 6.0578 0.1934 C 0 0 0 0 0 0 -4.8990 5.6079 -0.0304 C 0 0 0 0 0 0 -3.8854 6.4928 -0.0119 N 0 0 0 0 0 0 -4.1418 7.7766 0.2184 C 0 0 0 0 0 0 -5.3162 8.3608 0.4455 N 0 0 0 0 0 0 -6.3363 7.4601 0.4250 C 0 0 0 0 0 0 -8.0111 7.9133 0.6953 S 0 0 0 0 0 0 -4.6462 4.3043 -0.2497 N 0 0 0 0 0 0 -3.5509 3.5248 -0.3602 C 0 0 0 0 0 0 -3.5974 2.2186 0.1710 C 0 0 0 0 0 0 -2.4899 1.3574 0.0434 C 0 0 0 0 0 0 -1.3200 1.7831 -0.6210 C 0 0 0 0 0 0 -1.2765 3.0904 -1.1526 C 0 0 0 0 0 0 -2.3828 3.9553 -1.0268 C 0 0 0 0 0 0 -0.1427 0.8555 -0.7632 C 0 0 0 0 0 0 -0.2265 -0.2962 -0.2798 O 0 0 0 0 0 0 -9.8651 4.9896 2.5844 H 0 0 0 0 0 0 -10.2803 6.7017 2.6242 H 0 0 0 0 0 0 -11.4861 5.5143 2.1328 H 0 0 0 0 0 0 -10.5777 6.6785 0.1246 H 0 0 0 0 0 0 -10.1794 4.9841 0.0831 H 0 0 0 0 0 0 -7.6207 4.3208 0.0861 H 0 0 0 0 0 0 -3.2829 8.4314 0.2200 H 0 0 0 0 0 0 -5.4769 3.7560 -0.1181 H 0 0 0 0 0 0 -4.4747 1.8571 0.6841 H 0 0 0 0 0 0 -2.5235 0.3572 0.4510 H 0 0 0 0 0 0 -0.3820 3.4179 -1.6626 H 0 0 0 0 0 0 -2.3228 4.9451 -1.4525 H 0 0 0 0 0 0 0.8767 1.2646 -1.3627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01291401 > -50.3062 > 0.000119858 > 1 > ZINC01291401-14 $$$$ ZINC01291402 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.7006 -1.4294 1.0509 C 0 0 0 0 0 0 -1.0759 -0.8772 -0.2342 C 0 0 0 0 0 0 0.0985 0.0059 0.0277 C 0 0 0 0 0 0 1.4223 -0.3585 -0.0462 C 0 0 0 0 0 0 2.3013 0.7482 0.2760 C 0 0 0 0 0 0 3.7076 0.8803 0.3384 C 0 0 0 0 0 0 4.2489 2.0622 0.6795 N 0 0 0 0 0 0 3.4560 3.0987 0.9287 C 0 0 0 0 0 0 2.1244 3.1432 0.9254 N 0 0 0 0 0 0 1.5840 1.9406 0.5873 C 0 0 0 0 0 0 -0.1484 1.6698 0.4907 S 0 0 0 0 0 0 4.5155 -0.1639 0.0825 N 0 0 0 0 0 0 5.8437 -0.3186 -0.0811 C 0 0 0 0 0 0 6.4900 -1.3959 0.5600 C 0 0 0 0 0 0 7.8688 -1.6082 0.3719 C 0 0 0 0 0 0 8.6026 -0.7519 -0.4715 C 0 0 0 0 0 0 7.9665 0.3239 -1.1289 C 0 0 0 0 0 0 6.5861 0.5386 -0.9211 C 0 0 0 0 0 0 8.7486 1.2207 -2.0482 C 0 0 0 0 0 0 8.1505 2.1403 -2.6502 O 0 0 0 0 0 0 -0.9766 -2.0171 1.6161 H 0 0 0 0 0 0 -2.0514 -0.6228 1.6953 H 0 0 0 0 0 0 -2.5518 -2.0721 0.8266 H 0 0 0 0 0 0 -1.8292 -0.3211 -0.7938 H 0 0 0 0 0 0 -0.7765 -1.7051 -0.8779 H 0 0 0 0 0 0 1.7825 -1.3385 -0.3190 H 0 0 0 0 0 0 3.9579 4.0196 1.1867 H 0 0 0 0 0 0 4.0139 -1.0322 0.0540 H 0 0 0 0 0 0 5.9386 -2.0612 1.2061 H 0 0 0 0 0 0 8.3672 -2.4270 0.8671 H 0 0 0 0 0 0 9.6603 -0.9099 -0.6299 H 0 0 0 0 0 0 6.1089 1.3658 -1.4276 H 0 0 0 0 0 0 9.9741 1.0076 -2.1913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01291402 > -55.4726 > 0.000130871 > 1 > ZINC01291402-15 $$$$ ZINC01399545 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 10.9031 -0.2336 -0.1045 C 0 0 0 0 0 0 10.1123 0.9452 -0.0910 O 0 0 0 0 0 0 8.7415 0.8055 -0.0784 C 0 0 0 0 0 0 7.9777 1.9887 -0.0652 C 0 0 0 0 0 0 6.5700 1.9390 -0.0518 C 0 0 0 0 0 0 5.8940 0.6999 -0.0514 C 0 0 0 0 0 0 6.6572 -0.4868 -0.0647 C 0 0 0 0 0 0 8.0656 -0.4397 -0.0781 C 0 0 0 0 0 0 4.4255 0.6371 -0.0376 C 0 0 0 0 0 0 3.6083 -0.4622 -0.0353 C 0 0 0 0 0 0 2.3031 -0.0046 -0.0203 N 0 0 0 0 0 0 1.1202 -0.6723 -0.0123 C 0 0 0 0 0 0 -0.0576 0.0356 0.0028 C 0 0 0 0 0 0 -0.0368 1.4540 0.0098 C 0 0 0 0 0 0 1.1631 2.1364 0.0017 C 0 0 0 0 0 0 2.3802 1.4088 -0.0138 C 0 0 0 0 0 0 3.6544 1.7977 -0.0242 N 0 0 0 0 0 0 -1.3716 -0.6907 0.0118 C 0 0 0 0 0 0 -1.3450 -1.9414 0.0051 O 0 0 0 0 0 0 11.9577 0.0410 -0.1133 H 0 0 0 0 0 0 10.7279 -0.8409 0.7846 H 0 0 0 0 0 0 10.7107 -0.8321 -0.9960 H 0 0 0 0 0 0 8.4763 2.9464 -0.0652 H 0 0 0 0 0 0 6.0030 2.8586 -0.0418 H 0 0 0 0 0 0 6.1597 -1.4443 -0.0646 H 0 0 0 0 0 0 8.6017 -1.3755 -0.0879 H 0 0 0 0 0 0 3.7972 -1.5212 -0.0425 H 0 0 0 0 0 0 1.1213 -1.7560 -0.0178 H 0 0 0 0 0 0 -0.9819 1.9912 0.0217 H 0 0 0 0 0 0 1.1954 3.2171 0.0069 H 0 0 0 0 0 0 -2.4279 -0.0232 0.0255 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01399545 > -25.3446 > 0.000214159 > 1 > ZINC01399545-16 $$$$ ZINC01483106 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.7326 -4.3547 3.7216 C 0 0 0 0 0 0 -3.3780 -3.3474 2.7586 C 0 0 2 0 0 0 -4.3950 -3.6921 2.5694 H 0 0 0 0 0 0 -2.6592 -3.2466 1.3984 C 0 0 1 0 0 0 -2.6478 -4.2240 0.9154 H 0 0 0 0 0 0 -2.9872 -2.1895 0.3257 C 0 0 1 0 0 0 -3.2561 -2.6514 -0.6258 H 0 0 0 0 0 0 -3.6033 -0.7846 0.5032 C 0 0 0 0 0 0 -2.4503 0.1861 0.2393 C 0 0 0 0 0 0 -1.2916 -0.4941 0.1322 C 0 0 0 0 0 0 -1.5807 -1.8196 0.3571 N 0 0 0 0 0 0 -1.2399 -2.6521 1.3949 C 0 0 0 0 0 0 -0.2681 -2.7349 2.1154 O 0 0 0 0 0 0 0.1934 -0.1227 -0.2104 C 0 0 0 0 0 0 0.8975 -1.0489 -0.6701 O 0 0 0 0 0 0 -2.6888 1.6199 -0.0163 C 0 0 0 0 0 0 -2.0348 2.3029 -1.0639 C 0 0 0 0 0 0 -2.2906 3.6691 -1.2911 C 0 0 0 0 0 0 -3.2092 4.3583 -0.4759 C 0 0 0 0 0 0 -3.8677 3.6805 0.5680 C 0 0 0 0 0 0 -3.6086 2.3155 0.7972 C 0 0 0 0 0 0 -4.9972 4.5249 1.5635 Cl 0 0 0 0 0 0 -3.5188 -2.1179 3.4463 O 0 0 0 0 0 0 -1.7297 -4.0456 4.0188 H 0 0 0 0 0 0 -3.3264 -4.4641 4.6295 H 0 0 0 0 0 0 -2.6509 -5.3393 3.2610 H 0 0 0 0 0 0 -4.3913 -0.6190 -0.2316 H 0 0 0 0 0 0 -4.0278 -0.6106 1.4897 H 0 0 0 0 0 0 -1.3206 1.7814 -1.6857 H 0 0 0 0 0 0 -1.7698 4.1829 -2.0849 H 0 0 0 0 0 0 -3.4030 5.4063 -0.6457 H 0 0 0 0 0 0 -4.1104 1.8055 1.6050 H 0 0 0 0 0 0 -2.6702 -1.6933 3.4859 H 0 0 0 0 0 0 0.5257 1.0702 -0.0461 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01483106 > 2_R_23_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 35.0213 > 7.40498e-05 > 1 > 2_R_23_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 2_R_23_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > ZINC01483106-17 $$$$ ZINC01580956 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.1615 -0.4787 1.1579 C 0 0 0 0 0 0 -3.0872 -1.3194 1.8146 C 0 0 0 0 0 0 -3.6172 -0.8989 3.0464 C 0 0 0 0 0 0 -3.2401 0.3252 3.6070 C 0 0 0 0 0 0 -2.3214 1.1714 2.9619 C 0 0 0 0 0 0 -1.7748 0.7628 1.7260 C 0 0 0 0 0 0 -0.8965 1.5813 1.1243 N 0 0 0 0 0 0 0.1117 1.1455 0.1660 C 0 0 0 0 0 0 -0.5183 1.5779 -1.4809 S 0 0 0 0 0 0 -1.1138 0.3206 -1.9461 O 0 0 0 0 0 0 -1.4886 2.6221 -1.1081 O 0 0 0 0 0 0 -3.9389 0.5744 4.9301 C 0 0 0 0 0 0 -4.7708 -0.6925 5.0420 C 0 0 0 0 0 0 -4.5737 -1.5348 3.9419 C 0 0 0 0 0 0 -5.2496 -2.7635 3.8411 C 0 0 0 0 0 0 -6.1345 -3.1295 4.8800 C 0 0 0 0 0 0 -6.3321 -2.2770 5.9919 C 0 0 0 0 0 0 -5.6486 -1.0448 6.0825 C 0 0 0 0 0 0 -7.6020 -2.8272 7.4624 Br 0 0 0 0 0 0 -1.7652 -0.7880 0.2019 H 0 0 0 0 0 0 -3.3808 -2.2574 1.3700 H 0 0 0 0 0 0 -2.0335 2.1158 3.3986 H 0 0 0 0 0 0 -1.4061 2.1957 0.4490 H 0 0 0 0 0 0 0.3589 0.0876 0.1622 H 0 0 0 0 0 0 1.0216 1.7278 0.2854 H 0 0 0 0 0 0 -4.5660 1.4649 4.8842 H 0 0 0 0 0 0 -3.2218 0.6591 5.7468 H 0 0 0 0 0 0 -5.0940 -3.4079 2.9886 H 0 0 0 0 0 0 -6.6663 -4.0674 4.8270 H 0 0 0 0 0 0 -5.7989 -0.3928 6.9296 H 0 0 0 0 0 0 0.6785 2.0300 -2.1970 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 31 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC01580956 > -24.0404 > 0.000162387 > 1 > ZINC01580956-18 $$$$ ZINC01586145 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.9813 2.7553 -3.2770 C 0 0 0 0 0 0 -4.3863 1.9415 -2.1474 C 0 0 0 0 0 0 -5.0301 0.7745 -1.6891 C 0 0 0 0 0 0 -4.4523 0.0178 -0.6519 C 0 0 0 0 0 0 -3.2377 0.4272 -0.0678 C 0 0 0 0 0 0 -2.5920 1.6029 -0.5107 C 0 0 0 0 0 0 -3.1742 2.3510 -1.5546 C 0 0 0 0 0 0 -1.4328 2.0356 0.0226 N 0 0 0 0 0 0 -0.2588 1.3910 0.2302 C 0 0 0 0 0 0 -0.0533 0.6077 1.3992 C 0 0 0 0 0 0 -1.0187 0.5706 2.4409 C 0 0 0 0 0 0 -0.7633 -0.2329 3.5595 C 0 0 0 0 0 0 0.3971 -0.9645 3.6684 C 0 0 0 0 0 0 1.3799 -0.9314 2.6723 C 0 0 0 0 0 0 1.1666 -0.1290 1.5259 C 0 0 0 0 0 0 2.1367 -0.0881 0.5971 N 0 0 0 0 0 0 1.9604 0.7209 -0.4731 C 0 0 0 0 0 0 0.8090 1.4999 -0.7032 C 0 0 0 0 0 0 0.7933 2.4174 -1.9035 C 0 0 0 0 0 0 -0.0831 3.3113 -1.9698 O 0 0 0 0 0 0 0.3965 -1.6497 4.8404 O 0 0 0 0 0 0 -0.8123 -1.3190 5.4743 C 0 0 0 0 0 0 -1.5321 -0.4314 4.6589 O 0 0 0 0 0 0 -4.1907 3.1507 -3.9164 H 0 0 0 0 0 0 -5.6426 2.1482 -3.8950 H 0 0 0 0 0 0 -5.5500 3.5943 -2.8764 H 0 0 0 0 0 0 -5.9580 0.4507 -2.1367 H 0 0 0 0 0 0 -4.9343 -0.8839 -0.3065 H 0 0 0 0 0 0 -2.8064 -0.1803 0.7103 H 0 0 0 0 0 0 -2.6740 3.2399 -1.9169 H 0 0 0 0 0 0 -1.1263 2.7839 -0.6238 H 0 0 0 0 0 0 -1.9240 1.1546 2.3777 H 0 0 0 0 0 0 2.2925 -1.4940 2.7714 H 0 0 0 0 0 0 2.7910 0.7577 -1.1635 H 0 0 0 0 0 0 -1.3997 -2.2232 5.6362 H 0 0 0 0 0 0 -0.6036 -0.8439 6.4333 H 0 0 0 0 0 0 1.6747 2.2814 -2.7791 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC01586145 > 5.68581 > 0.000112817 > 1 > ZINC01586145-19 $$$$ ZINC01586162 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.9758 -0.8563 -1.8486 C 0 0 0 0 0 0 -2.4383 -1.6912 -2.8542 C 0 0 0 0 0 0 -1.0437 -1.7231 -3.0022 C 0 0 0 0 0 0 -0.2141 -0.9656 -2.2022 C 0 0 0 0 0 0 -0.7252 -0.1272 -1.1979 C 0 0 0 0 0 0 -2.1282 -0.0784 -1.0136 C 0 0 0 0 0 0 -2.6198 0.7190 -0.0454 N 0 0 0 0 0 0 -3.6610 1.5866 -0.0432 C 0 0 0 0 0 0 -4.9915 1.1314 0.1742 C 0 0 0 0 0 0 -5.2719 -0.2182 0.5016 C 0 0 0 0 0 0 -6.5973 -0.6479 0.6999 C 0 0 0 0 0 0 -7.6510 0.2719 0.5825 C 0 0 0 0 0 0 -7.3788 1.6155 0.2805 C 0 0 0 0 0 0 -6.0580 2.0683 0.0847 C 0 0 0 0 0 0 -5.8604 3.3728 -0.1740 N 0 0 0 0 0 0 -4.5861 3.8088 -0.3091 C 0 0 0 0 0 0 -3.4490 2.9798 -0.2319 C 0 0 0 0 0 0 -2.0843 3.6208 -0.3256 C 0 0 0 0 0 0 -1.0780 2.9468 -0.0014 O 0 0 0 0 0 0 -8.9285 -0.1359 0.7694 F 0 0 0 0 0 0 1.0787 -1.1801 -2.5596 O 0 0 0 0 0 0 1.0353 -2.0815 -3.6334 C 0 0 0 0 0 0 -0.3002 -2.4345 -3.8876 O 0 0 0 0 0 0 -4.0467 -0.8079 -1.7387 H 0 0 0 0 0 0 -3.0788 -2.2786 -3.4931 H 0 0 0 0 0 0 -0.0609 0.4752 -0.5934 H 0 0 0 0 0 0 -1.8362 1.3600 0.1785 H 0 0 0 0 0 0 -4.4585 -0.9205 0.6089 H 0 0 0 0 0 0 -6.8069 -1.6786 0.9465 H 0 0 0 0 0 0 -8.1876 2.3226 0.2049 H 0 0 0 0 0 0 -4.4769 4.8723 -0.4669 H 0 0 0 0 0 0 1.6111 -2.9729 -3.3842 H 0 0 0 0 0 0 1.4622 -1.6078 -4.5180 H 0 0 0 0 0 0 -2.0014 4.8120 -0.6939 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01586162 > 9.41829 > 0.000107825 > 1 > ZINC01586162-20 $$$$ ZINC01601040 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2898 -2.2545 -0.8464 C 0 0 0 0 0 0 -1.9884 -1.0019 -0.4730 C 0 0 0 0 0 0 -1.4854 -0.6168 0.9071 C 0 0 0 0 0 0 -0.1474 0.0106 0.8470 N 0 0 0 0 0 0 -0.0276 1.3407 0.6293 C 0 0 0 0 0 0 -0.9954 2.0875 0.4676 O 0 0 0 0 0 0 1.3615 1.7709 0.6038 C 0 0 0 0 0 0 1.7324 3.0497 0.3783 C 0 0 0 0 0 0 3.0924 3.6150 0.3615 C 0 0 0 0 0 0 4.1385 3.1251 1.1762 C 0 0 0 0 0 0 5.4290 3.6857 1.0985 C 0 0 0 0 0 0 5.7014 4.7430 0.2050 C 0 0 0 0 0 0 4.6573 5.2329 -0.6075 C 0 0 0 0 0 0 3.3660 4.6740 -0.5301 C 0 0 0 0 0 0 7.0813 5.3386 0.1217 C 0 0 0 0 0 0 7.2828 6.2750 -0.6839 O 0 0 0 0 0 0 2.3664 0.3526 0.8378 S 0 0 0 0 0 0 1.0026 -0.7071 0.9781 C 0 0 0 0 0 0 1.1935 -2.3483 1.2356 S 0 0 0 0 0 0 -2.6477 -2.4674 -1.8432 H 0 0 0 0 0 0 -2.1809 -3.0858 -0.1643 H 0 0 0 0 0 0 -2.1079 -0.1935 -1.1821 H 0 0 0 0 0 0 -1.5083 -1.4806 1.5724 H 0 0 0 0 0 0 -2.2084 0.0743 1.3447 H 0 0 0 0 0 0 0.9471 3.7802 0.2360 H 0 0 0 0 0 0 3.9697 2.3331 1.8871 H 0 0 0 0 0 0 6.2274 3.3146 1.7254 H 0 0 0 0 0 0 4.8653 6.0428 -1.2925 H 0 0 0 0 0 0 2.5893 5.0652 -1.1696 H 0 0 0 0 0 0 7.9794 4.8760 0.8605 O 0 5 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M CHG 1 30 -1 M END > ZINC01601040 > 8.98999 > 0.000129146 > 1 > ZINC01601040-21 $$$$ ZINC01619699 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.4446 -0.4511 -3.1222 C 0 0 0 0 0 0 6.7194 0.8836 -2.7236 O 0 0 0 0 0 0 5.7424 1.5851 -2.0481 C 0 0 0 0 0 0 4.4579 1.0629 -1.7621 C 0 0 0 0 0 0 3.4935 1.8229 -1.0696 C 0 0 0 0 0 0 3.8205 3.1452 -0.6530 C 0 0 0 0 0 0 5.1033 3.6625 -0.9348 C 0 0 0 0 0 0 6.0675 2.8938 -1.6301 C 0 0 0 0 0 0 7.3331 3.3506 -1.9346 O 0 0 0 0 0 0 7.7313 4.6297 -1.4669 C 0 0 0 0 0 0 2.8249 4.0153 0.1169 C 0 0 1 0 0 0 3.2759 4.9904 0.3064 H 0 0 0 0 0 0 1.5517 4.2673 -0.6258 C 0 0 0 0 0 0 1.1063 1.9880 0.0030 C 0 0 2 0 0 0 2.1250 1.1652 -0.8208 C 0 0 0 0 0 0 1.6336 2.2881 1.4387 C 0 0 0 0 0 0 2.5650 3.3629 1.4845 C 0 0 0 0 0 0 3.2024 3.7920 2.6589 C 0 0 0 0 0 0 2.8350 3.0565 3.8110 C 0 0 0 0 0 0 1.9110 1.9795 3.7730 C 0 0 0 0 0 0 1.2783 1.5498 2.5818 C 0 0 0 0 0 0 -0.3020 1.3329 -0.0129 C 0 0 0 0 0 0 -0.4018 0.1245 0.2636 O 0 0 0 0 0 0 6.2248 -1.0872 -2.2637 H 0 0 0 0 0 0 5.6141 -0.4937 -3.8281 H 0 0 0 0 0 0 7.3212 -0.8639 -3.6212 H 0 0 0 0 0 0 4.1863 0.0646 -2.0706 H 0 0 0 0 0 0 5.3401 4.6616 -0.6053 H 0 0 0 0 0 0 8.7638 4.8133 -1.7639 H 0 0 0 0 0 0 7.1189 5.4210 -1.9008 H 0 0 0 0 0 0 7.6867 4.6887 -0.3787 H 0 0 0 0 0 0 1.2481 5.2120 -1.0587 H 0 0 0 0 0 0 2.2923 0.2165 -0.3075 H 0 0 0 0 0 0 1.6870 0.9035 -1.7855 H 0 0 0 0 0 0 3.9144 4.6040 2.6909 H 0 0 0 0 0 0 3.2798 3.3191 4.7604 H 0 0 0 0 0 0 1.6823 1.4572 4.6913 H 0 0 0 0 0 0 0.5858 0.7174 2.5627 H 0 0 0 0 0 0 0.7909 3.2320 -0.6805 N 0 3 0 0 0 0 -0.2540 3.1408 -0.8116 H 0 0 0 0 0 0 -1.2362 2.0865 -0.4117 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 39 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC01619699 > 11_R_13_17_6_12 > 14_S_39_22_16_15 > 37.1286 > 9.58765e-05 > 1 > 11_R_13_17_6_12 > 14_S_39_22_16_15 > 11_R_13_17_6_12 > 14_S_39_22_16_15 > ZINC01619699-22 $$$$ ZINC01647196 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5228 5.8933 -0.0094 C 0 0 0 0 0 0 0.1381 5.4193 -0.0236 N 0 0 0 0 0 0 -0.8620 6.4899 0.1038 C 0 0 0 0 0 0 -1.2021 6.8933 1.5455 C 0 0 0 0 0 0 -0.3285 7.4021 2.2519 O 0 0 0 0 0 0 -2.4722 6.6815 1.9148 N 0 0 0 0 0 0 -3.1513 6.8279 3.1531 C 0 0 0 0 0 0 -2.5796 7.5149 4.2533 C 0 0 0 0 0 0 -3.2840 7.6431 5.4641 C 0 0 0 0 0 0 -4.5692 7.0899 5.5901 C 0 0 0 0 0 0 -5.1481 6.4118 4.5014 C 0 0 0 0 0 0 -4.4626 6.2692 3.2722 C 0 0 0 0 0 0 -5.1569 5.5255 2.1424 C 0 0 0 0 0 0 -4.5862 5.4126 1.0287 O 0 0 0 0 0 0 -0.1823 4.0939 -0.0299 C 0 0 0 0 0 0 0.7957 3.1165 -0.3439 C 0 0 0 0 0 0 0.4798 1.7432 -0.3544 C 0 0 0 0 0 0 -0.8251 1.3166 -0.0504 C 0 0 0 0 0 0 -1.8100 2.2697 0.2618 C 0 0 0 0 0 0 -1.4919 3.6405 0.2704 C 0 0 0 0 0 0 1.9840 5.7583 -0.9880 H 0 0 0 0 0 0 1.6021 6.9498 0.2514 H 0 0 0 0 0 0 2.1078 5.3481 0.7325 H 0 0 0 0 0 0 -0.5076 7.3867 -0.4052 H 0 0 0 0 0 0 -1.7716 6.2273 -0.4396 H 0 0 0 0 0 0 -3.0853 6.2131 1.2343 H 0 0 0 0 0 0 -1.5978 7.9556 4.1885 H 0 0 0 0 0 0 -2.8349 8.1669 6.2938 H 0 0 0 0 0 0 -5.1159 7.1834 6.5162 H 0 0 0 0 0 0 -6.1379 5.9890 4.5998 H 0 0 0 0 0 0 1.8055 3.4029 -0.5901 H 0 0 0 0 0 0 1.2414 1.0178 -0.5969 H 0 0 0 0 0 0 -1.0736 0.2654 -0.0552 H 0 0 0 0 0 0 -2.8190 1.9632 0.5001 H 0 0 0 0 0 0 -2.2896 4.3221 0.5243 H 0 0 0 0 0 0 -6.2910 5.0391 2.3473 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01647196 > 13.5209 > 8.44204e-05 > 1 > ZINC01647196-23 $$$$ ZINC01648155 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1490 -2.7173 -0.9128 C 0 0 0 0 0 0 3.6544 -1.8357 0.2360 C 0 0 0 0 0 0 3.5835 -0.4095 -0.0894 N 0 0 0 0 0 0 4.8620 0.2901 0.0690 C 0 0 0 0 0 0 5.3635 0.3604 1.5024 C 0 0 0 0 0 0 4.4892 0.7221 2.5526 C 0 0 0 0 0 0 4.9628 0.7852 3.8795 C 0 0 0 0 0 0 6.3107 0.4872 4.1562 C 0 0 0 0 0 0 7.1894 0.1344 3.1145 C 0 0 0 0 0 0 6.7164 0.0710 1.7876 C 0 0 0 0 0 0 6.9209 0.5724 5.8437 S 0 0 0 0 0 0 5.7351 0.2700 6.6615 O 0 0 0 0 0 0 7.9765 -0.4526 5.8830 O 0 0 0 0 0 0 2.4160 0.2500 -0.3017 C 0 0 0 0 0 0 1.2222 -0.1570 0.3401 C 0 0 0 0 0 0 0.0131 0.5316 0.1213 C 0 0 0 0 0 0 -0.0225 1.6367 -0.7485 C 0 0 0 0 0 0 1.1546 2.0488 -1.3993 C 0 0 0 0 0 0 2.3631 1.3600 -1.1774 C 0 0 0 0 0 0 3.2414 -3.7725 -0.6562 H 0 0 0 0 0 0 2.1006 -2.5222 -1.1378 H 0 0 0 0 0 0 3.7258 -2.5435 -1.8213 H 0 0 0 0 0 0 4.6848 -2.1170 0.4609 H 0 0 0 0 0 0 3.0998 -2.0397 1.1521 H 0 0 0 0 0 0 5.6093 -0.2037 -0.5533 H 0 0 0 0 0 0 4.8069 1.3164 -0.2906 H 0 0 0 0 0 0 3.4541 0.9476 2.3439 H 0 0 0 0 0 0 4.3148 1.0564 4.7001 H 0 0 0 0 0 0 8.2182 -0.0840 3.3621 H 0 0 0 0 0 0 7.3975 -0.2035 0.9966 H 0 0 0 0 0 0 1.2206 -0.9911 1.0242 H 0 0 0 0 0 0 -0.8848 0.2122 0.6290 H 0 0 0 0 0 0 -0.9491 2.1671 -0.9141 H 0 0 0 0 0 0 1.1340 2.8941 -2.0709 H 0 0 0 0 0 0 3.2457 1.6870 -1.7047 H 0 0 0 0 0 0 7.4060 1.9566 5.9519 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01648155 > 18.3361 > 9.86421e-05 > 1 > ZINC01648155-24 $$$$ ZINC01665937 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0656 -6.2097 0.0896 C 0 0 0 0 0 0 4.7444 -4.9706 -0.0128 O 0 0 0 0 0 0 4.0163 -3.7975 -0.0107 C 0 0 0 0 0 0 2.6065 -3.7785 0.1522 C 0 0 0 0 0 0 1.8916 -2.5659 0.1499 C 0 0 0 0 0 0 2.5636 -1.3360 -0.0118 C 0 0 0 0 0 0 3.9655 -1.3450 -0.1663 C 0 0 0 0 0 0 4.6904 -2.5574 -0.1722 C 0 0 0 0 0 0 6.4862 -2.4731 -0.3986 S 0 0 0 0 0 0 7.0297 -3.0489 0.8423 O 0 0 0 0 0 0 6.7300 -3.2663 -1.6145 O 0 0 0 0 0 0 1.8318 -0.0677 -0.0205 C 0 0 0 0 0 0 2.3824 1.1198 0.2678 N 0 0 0 0 0 0 1.4383 2.1296 0.1556 C 0 0 0 0 0 0 1.6486 3.5071 0.3773 C 0 0 0 0 0 0 0.6046 4.4421 0.2344 C 0 0 0 0 0 0 -0.6832 4.0088 -0.1358 C 0 0 0 0 0 0 -0.9246 2.6402 -0.3638 C 0 0 0 0 0 0 0.1269 1.7160 -0.2183 C 0 0 0 0 0 0 0.1059 -0.0295 -0.4403 S 0 0 0 0 0 0 4.7949 -7.0179 0.0396 H 0 0 0 0 0 0 3.5402 -6.2976 1.0411 H 0 0 0 0 0 0 3.3627 -6.3480 -0.7326 H 0 0 0 0 0 0 2.0453 -4.6892 0.2837 H 0 0 0 0 0 0 0.8214 -2.5946 0.2826 H 0 0 0 0 0 0 4.5017 -0.4156 -0.2893 H 0 0 0 0 0 0 2.6400 3.8287 0.6581 H 0 0 0 0 0 0 0.7957 5.4916 0.4082 H 0 0 0 0 0 0 -1.4834 4.7279 -0.2466 H 0 0 0 0 0 0 -1.9055 2.2925 -0.6508 H 0 0 0 0 0 0 6.7698 -1.0370 -0.5620 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 31 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M CHG 1 31 -1 M END > ZINC01665937 > 39.9159 > 0.000175431 > 1 > ZINC01665937-25 $$$$ ZINC01672685 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6408 -4.2887 -1.8832 C 0 0 0 0 0 0 1.4215 -2.8136 -2.1756 C 0 0 0 0 0 0 1.7494 -2.3178 -3.2544 O 0 0 0 0 0 0 0.8292 -2.1847 -1.1654 O 0 0 0 0 0 0 0.6484 -0.7705 -1.2231 C 0 0 0 0 0 0 -0.0164 -0.1256 0.0315 C 0 0 0 0 0 0 -0.0125 1.4089 -0.2291 C 0 0 0 0 0 0 -1.0457 1.9837 -1.0132 C 0 0 0 0 0 0 -1.0640 3.3611 -1.3054 C 0 0 0 0 0 0 -0.0371 4.1955 -0.8300 C 0 0 0 0 0 0 1.0092 3.6451 -0.0687 C 0 0 0 0 0 0 1.0253 2.2674 0.2224 C 0 0 0 0 0 0 -1.4817 -0.6148 0.2714 C 0 0 0 0 0 0 -2.2756 -0.0017 1.2743 C 0 0 0 0 0 0 -3.6149 -0.3780 1.4889 C 0 0 0 0 0 0 -4.2014 -1.3738 0.6891 C 0 0 0 0 0 0 -3.4426 -1.9853 -0.3243 C 0 0 0 0 0 0 -2.1018 -1.6067 -0.5341 C 0 0 0 0 0 0 0.8601 -0.4598 1.2989 C 0 0 0 0 0 0 0.3579 -0.3809 2.4452 O 0 0 0 0 0 0 0.6831 -4.8021 -1.8095 H 0 0 0 0 0 0 2.2318 -4.7494 -2.6736 H 0 0 0 0 0 0 2.1707 -4.4006 -0.9372 H 0 0 0 0 0 0 0.0625 -0.5247 -2.1091 H 0 0 0 0 0 0 1.6287 -0.3149 -1.3738 H 0 0 0 0 0 0 -1.8419 1.3613 -1.3946 H 0 0 0 0 0 0 -1.8684 3.7737 -1.8953 H 0 0 0 0 0 0 -0.0483 5.2521 -1.0507 H 0 0 0 0 0 0 1.8071 4.2742 0.2964 H 0 0 0 0 0 0 1.8538 1.8805 0.8003 H 0 0 0 0 0 0 -1.8328 0.7610 1.9006 H 0 0 0 0 0 0 -4.1818 0.0978 2.2746 H 0 0 0 0 0 0 -5.2266 -1.6678 0.8549 H 0 0 0 0 0 0 -3.8864 -2.7492 -0.9446 H 0 0 0 0 0 0 -1.5702 -2.0970 -1.3319 H 0 0 0 0 0 0 2.0770 -0.7105 1.1207 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01672685 > 54.8967 > 8.79356e-05 > 1 > ZINC01672685-26 $$$$ ZINC01674984 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.6523 0.9343 -2.6262 C 0 0 0 0 0 0 -1.1927 1.1724 -1.2080 C 0 0 0 0 0 0 -2.3311 0.1866 -0.8975 C 0 0 0 0 0 0 -0.0499 1.0930 -0.1704 C 0 0 0 0 0 0 -0.3952 1.5398 1.2697 C 0 0 1 0 0 0 -1.2303 0.9548 1.6555 H 0 0 0 0 0 0 0.7714 1.3189 2.2379 C 0 0 0 0 0 0 1.4966 2.3120 2.4849 O 0 0 0 0 0 0 -0.7173 2.9569 1.3340 N 0 0 0 0 0 0 -1.9162 3.5369 1.3605 C 0 0 0 0 0 0 -2.9759 2.9375 1.1576 O 0 0 0 0 0 0 -1.9073 5.0103 1.6938 C 0 0 0 0 0 0 -3.1209 5.6765 1.9685 C 0 0 0 0 0 0 -3.0999 7.0462 2.2782 C 0 0 0 0 0 0 -1.8603 7.7114 2.3034 C 0 0 0 0 0 0 -1.7920 9.0863 2.6136 C 0 0 0 0 0 0 -0.5443 9.7386 2.6385 C 0 0 0 0 0 0 0.6294 9.0155 2.3543 C 0 0 0 0 0 0 0.5502 7.6444 2.0434 C 0 0 0 0 0 0 -0.6849 6.9700 2.0124 C 0 0 0 0 0 0 -0.7209 5.6629 1.7069 N 0 0 0 0 0 0 0.1206 1.6615 -2.8766 H 0 0 0 0 0 0 -0.2157 -0.0605 -2.7205 H 0 0 0 0 0 0 -1.4432 1.0265 -3.3706 H 0 0 0 0 0 0 -1.6053 2.1812 -1.1897 H 0 0 0 0 0 0 -2.7952 0.4072 0.0639 H 0 0 0 0 0 0 -3.1169 0.2415 -1.6504 H 0 0 0 0 0 0 -1.9683 -0.8408 -0.8616 H 0 0 0 0 0 0 0.3266 0.0694 -0.1305 H 0 0 0 0 0 0 0.7934 1.6959 -0.5106 H 0 0 0 0 0 0 0.0732 3.5081 1.6621 H 0 0 0 0 0 0 -4.0468 5.1179 1.9412 H 0 0 0 0 0 0 -4.0181 7.5701 2.4947 H 0 0 0 0 0 0 -2.6919 9.6396 2.8349 H 0 0 0 0 0 0 -0.4855 10.7911 2.8790 H 0 0 0 0 0 0 1.5916 9.5062 2.3764 H 0 0 0 0 0 0 1.4427 7.0748 1.8309 H 0 0 0 0 0 0 0.9238 0.1698 2.7009 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 M CHG 1 38 -1 M END > ZINC01674984 > 5_S_9_7_4_6 > -42.2109 > 8.84568e-05 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC01674984-27 $$$$ ZINC01690880 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1987 3.2832 0.1672 C 0 0 0 0 0 0 -2.3532 4.0804 0.2969 C 0 0 0 0 0 0 -3.6320 3.5050 0.1746 C 0 0 0 0 0 0 -3.7513 2.1261 -0.0947 C 0 0 0 0 0 0 -2.5975 1.3284 -0.2250 C 0 0 0 0 0 0 -1.3086 1.8952 -0.0928 C 0 0 0 0 0 0 -0.1068 1.0174 -0.2342 C 0 0 0 0 0 0 -0.1942 -0.1873 -0.4835 O 0 0 0 0 0 0 1.2577 1.6765 -0.0516 C 0 0 0 0 0 0 2.4565 0.7187 -0.1743 C 0 0 0 0 0 0 3.7680 1.4660 0.0350 C 0 0 0 0 0 0 3.7134 2.6936 0.2723 O 0 0 0 0 0 0 -4.7430 4.2979 0.3060 O 0 0 0 0 0 0 -5.6256 3.9946 1.3106 C 0 0 0 0 0 0 -5.1988 3.8843 2.6523 C 0 0 0 0 0 0 -6.1274 3.5806 3.6674 C 0 0 0 0 0 0 -7.4854 3.3923 3.3463 C 0 0 0 0 0 0 -7.9151 3.5083 2.0103 C 0 0 0 0 0 0 -6.9864 3.8113 0.9950 C 0 0 0 0 0 0 -8.6236 3.0229 4.5884 Cl 0 0 0 0 0 0 -0.2323 3.7570 0.2703 H 0 0 0 0 0 0 -2.2558 5.1377 0.4943 H 0 0 0 0 0 0 -4.7281 1.6777 -0.1982 H 0 0 0 0 0 0 -2.7028 0.2715 -0.4276 H 0 0 0 0 0 0 1.3641 2.4706 -0.7905 H 0 0 0 0 0 0 1.2865 2.1518 0.9288 H 0 0 0 0 0 0 2.3942 -0.0788 0.5654 H 0 0 0 0 0 0 2.4808 0.2507 -1.1579 H 0 0 0 0 0 0 -4.1573 4.0287 2.9014 H 0 0 0 0 0 0 -5.7974 3.4919 4.6919 H 0 0 0 0 0 0 -8.9570 3.3654 1.7656 H 0 0 0 0 0 0 -7.3143 3.9020 -0.0300 H 0 0 0 0 0 0 4.8118 0.7874 -0.0460 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01690880 > -16.6144 > 9.09544e-05 > 1 > ZINC01690880-28 $$$$ ZINC01706107 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.7854 4.9939 -4.7983 C 0 0 0 0 0 0 -1.3922 5.1971 -4.7941 C 0 0 0 0 0 0 -0.5727 4.4404 -3.9331 C 0 0 0 0 0 0 -1.1353 3.4788 -3.0641 C 0 0 0 0 0 0 -2.5361 3.2738 -3.0847 C 0 0 0 0 0 0 -3.3565 4.0311 -3.9444 C 0 0 0 0 0 0 -0.2392 2.6681 -2.1660 C 0 0 0 0 0 0 0.9569 2.5338 -2.4263 O 0 0 0 0 0 0 -0.8156 2.1808 -1.0685 N 0 0 0 0 0 0 -0.2058 1.5079 0.0641 C 0 0 2 0 0 0 0.7953 1.9060 0.2345 H 0 0 0 0 0 0 -0.1428 -0.0204 -0.1341 C 0 0 0 0 0 0 0.7931 -0.5159 -1.2250 C 0 0 0 0 0 0 2.1958 -0.4921 -1.0130 C 0 0 0 0 0 0 3.0859 -0.9390 -2.0159 C 0 0 0 0 0 0 2.5341 -1.4032 -3.2203 C 0 0 0 0 0 0 1.1703 -1.4285 -3.4301 C 0 0 0 0 0 0 0.2654 -0.9917 -2.4497 C 0 0 0 0 0 0 0.9099 -1.9176 -4.6696 O 0 0 0 0 0 0 2.1621 -2.1734 -5.2492 C 0 0 0 0 0 0 3.1730 -1.8751 -4.3215 O 0 0 0 0 0 0 -1.0688 1.8969 1.2675 C 0 0 0 0 0 0 -2.2262 2.3176 1.0170 O 0 0 0 0 0 0 -3.4153 5.5747 -5.4554 H 0 0 0 0 0 0 -0.9489 5.9323 -5.4490 H 0 0 0 0 0 0 0.4972 4.5957 -3.9330 H 0 0 0 0 0 0 -2.9912 2.5362 -2.4381 H 0 0 0 0 0 0 -4.4245 3.8708 -3.9438 H 0 0 0 0 0 0 -1.7497 2.4759 -0.7898 H 0 0 0 0 0 0 0.1748 -0.4765 0.8049 H 0 0 0 0 0 0 -1.1488 -0.4020 -0.3121 H 0 0 0 0 0 0 2.5867 -0.1136 -0.0794 H 0 0 0 0 0 0 4.1540 -0.9146 -1.8656 H 0 0 0 0 0 0 -0.7982 -1.0052 -2.6334 H 0 0 0 0 0 0 2.2249 -3.2233 -5.5354 H 0 0 0 0 0 0 2.2851 -1.5464 -6.1328 H 0 0 0 0 0 0 -0.5749 1.7472 2.4030 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC01706107 > 10_R_9_22_12_11 > -15.6623 > 9.07135e-05 > 1 > 10_R_9_22_12_11 > 10_R_9_22_12_11 > ZINC01706107-29 $$$$ ZINC01742588 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7013 2.1564 -0.1814 C 0 0 0 0 0 0 2.5868 1.2745 -0.1138 O 0 0 0 0 0 0 1.3300 1.8363 -0.0342 C 0 0 0 0 0 0 0.2152 1.0005 0.0319 C 0 0 0 0 0 0 -1.0265 1.6322 0.1139 C 0 0 0 0 0 0 -1.1200 2.9653 0.1281 N 0 0 0 0 0 0 -0.0124 3.6887 0.0517 C 0 0 0 0 0 0 1.2163 3.1752 -0.0232 N 0 0 0 0 0 0 -0.1608 5.1523 0.0574 C 0 0 0 0 0 0 -1.3143 5.9078 0.0092 C 0 0 0 0 0 0 -1.0703 7.3290 0.0439 C 0 0 0 0 0 0 -1.9548 8.4304 0.0197 C 0 0 0 0 0 0 -1.4973 9.7601 0.0657 C 0 0 0 0 0 0 -0.1169 10.0242 0.1345 C 0 0 0 0 0 0 0.7979 8.9551 0.1595 C 0 0 0 0 0 0 0.3270 7.6283 0.1157 C 0 0 0 0 0 0 1.2789 6.1482 0.1358 S 0 0 0 0 0 0 -2.5979 5.4915 -0.0919 O 0 0 0 0 0 0 -3.3058 5.4290 1.1461 C 0 0 0 0 0 0 -4.8057 5.6569 0.9334 C 0 0 0 0 0 0 -5.1605 6.8023 0.5704 O 0 0 0 0 0 0 -2.1790 0.8786 0.1804 O 0 0 0 0 0 0 -3.4183 1.5796 0.2929 C 0 0 0 0 0 0 3.6510 2.7922 -1.0666 H 0 0 0 0 0 0 3.7617 2.7883 0.7060 H 0 0 0 0 0 0 4.6212 1.5757 -0.2402 H 0 0 0 0 0 0 0.3021 -0.0734 0.0209 H 0 0 0 0 0 0 -3.0185 8.2144 -0.0250 H 0 0 0 0 0 0 -2.2129 10.5700 0.0504 H 0 0 0 0 0 0 0.2340 11.0457 0.1702 H 0 0 0 0 0 0 1.8590 9.1434 0.2134 H 0 0 0 0 0 0 -3.1418 4.4566 1.6092 H 0 0 0 0 0 0 -2.9536 6.1806 1.8542 H 0 0 0 0 0 0 -4.2431 0.8681 0.2937 H 0 0 0 0 0 0 -3.4704 2.1441 1.2245 H 0 0 0 0 0 0 -3.5757 2.2658 -0.5412 H 0 0 0 0 0 0 -5.5747 4.6971 1.1683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC01742588 > -80.372 > 4.42486e-05 > 1 > ZINC01742588-30 $$$$ ZINC01744301 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.2285 0.6961 -4.7416 C 0 0 0 0 0 0 -3.7314 0.1712 -3.0833 S 0 0 0 0 0 0 -2.2996 0.7759 -2.1428 C 0 0 0 0 0 0 -2.3463 0.4896 -0.6373 C 0 0 0 0 0 0 -1.1430 1.0946 0.1089 C 0 0 1 0 0 0 -1.0693 2.1674 -0.0732 H 0 0 0 0 0 0 -1.2262 0.8682 1.6220 C 0 0 0 0 0 0 -0.4463 -0.0027 2.0872 O 0 0 0 0 0 0 0.0823 0.4068 -0.2482 N 0 0 0 0 0 0 1.1969 1.0604 -0.6030 C 0 0 0 0 0 0 2.4511 0.8117 -0.0064 C 0 0 0 0 0 0 2.6438 -0.1168 1.0429 C 0 0 0 0 0 0 3.9269 -0.3033 1.5912 C 0 0 0 0 0 0 5.0166 0.4330 1.0930 C 0 0 0 0 0 0 4.8185 1.3537 0.0462 C 0 0 0 0 0 0 3.5396 1.5562 -0.5115 C 0 0 0 0 0 0 3.3875 2.4387 -1.5117 N 0 0 0 0 0 0 2.1609 2.5795 -1.9964 C 0 0 0 0 0 0 1.0699 1.9363 -1.6150 N 0 0 0 0 0 0 -3.1011 1.7783 -4.7747 H 0 0 0 0 0 0 -2.2846 0.2259 -5.0180 H 0 0 0 0 0 0 -3.9856 0.4123 -5.4721 H 0 0 0 0 0 0 -2.2115 1.8512 -2.2990 H 0 0 0 0 0 0 -1.3986 0.3298 -2.5650 H 0 0 0 0 0 0 -2.3992 -0.5847 -0.4566 H 0 0 0 0 0 0 -3.2621 0.9125 -0.2215 H 0 0 0 0 0 0 0.1806 -0.0226 0.6992 H 0 0 0 0 0 0 1.8112 -0.6793 1.4424 H 0 0 0 0 0 0 4.0623 -1.0065 2.4020 H 0 0 0 0 0 0 6.0000 0.2943 1.5165 H 0 0 0 0 0 0 5.6441 1.9263 -0.3428 H 0 0 0 0 0 0 2.0415 3.2869 -2.8036 H 0 0 0 0 0 0 -2.0173 1.5725 2.2747 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01744301 > 5_S_9_7_4_6 > -140.913 > 0.000121781 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC01744301-31 $$$$ ZINC01744304 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.7321 3.3197 -4.8044 C 0 0 0 0 0 0 7.2993 2.8366 -3.1541 S 0 0 0 0 0 0 5.8368 3.3230 -2.1926 C 0 0 0 0 0 0 5.9280 3.0409 -0.6883 C 0 0 0 0 0 0 4.6903 3.5462 0.0758 C 0 0 2 0 0 0 4.5274 4.6095 -0.1037 H 0 0 0 0 0 0 4.8131 3.3267 1.5872 C 0 0 0 0 0 0 4.1129 2.3954 2.0620 O 0 0 0 0 0 0 3.5198 2.7615 -0.2650 N 0 0 0 0 0 0 2.3510 3.3228 -0.6031 C 0 0 0 0 0 0 1.1297 2.9731 0.0108 C 0 0 0 0 0 0 1.0277 2.0317 1.0613 C 0 0 0 0 0 0 -0.2282 1.7416 1.6274 C 0 0 0 0 0 0 -1.3809 2.3874 1.1457 C 0 0 0 0 0 0 -1.2729 3.3215 0.0976 C 0 0 0 0 0 0 -0.0226 3.6271 -0.4778 C 0 0 0 0 0 0 0.0432 4.5194 -1.4787 N 0 0 0 0 0 0 1.2474 4.7593 -1.9805 C 0 0 0 0 0 0 2.3922 4.2065 -1.6155 N 0 0 0 0 0 0 5.8256 2.7746 -5.0681 H 0 0 0 0 0 0 6.5171 4.3879 -4.8340 H 0 0 0 0 0 0 7.4993 3.0984 -5.5459 H 0 0 0 0 0 0 4.9690 2.8055 -2.6027 H 0 0 0 0 0 0 5.6597 4.3877 -2.3459 H 0 0 0 0 0 0 6.8122 3.5364 -0.2848 H 0 0 0 0 0 0 6.0703 1.9744 -0.5099 H 0 0 0 0 0 0 3.4700 2.3252 0.6830 H 0 0 0 0 0 0 1.9087 1.5383 1.4481 H 0 0 0 0 0 0 -0.2946 1.0295 2.4390 H 0 0 0 0 0 0 -2.3437 2.1694 1.5829 H 0 0 0 0 0 0 -2.1476 3.8255 -0.2788 H 0 0 0 0 0 0 1.2977 5.4743 -2.7882 H 0 0 0 0 0 0 5.5537 4.0926 2.2297 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01744304 > 5_R_9_7_4_6 > -140.913 > 6.53192e-05 > 1 > 5_R_9_7_4_6 > 5_R_9_7_4_6 > ZINC01744304-32 $$$$ ZINC01774411 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3441 2.6016 -0.5355 C 0 0 0 0 0 0 1.3598 2.4490 0.6242 C 0 0 1 0 0 0 0.8952 2.9639 1.4646 H 0 0 0 0 0 0 1.4883 1.0037 1.1310 C 0 0 0 0 0 0 2.6161 0.6401 1.5368 O 0 0 0 0 0 0 2.7144 3.0124 0.3436 N 0 0 0 0 0 0 3.2421 3.8983 1.2247 C 0 0 0 0 0 0 2.6126 4.4438 2.1372 O 0 0 0 0 0 0 4.6423 4.1859 0.9546 C 0 0 0 0 0 0 5.3804 5.0335 1.7048 C 0 0 0 0 0 0 6.8056 5.3780 1.5607 C 0 0 0 0 0 0 7.7718 4.4584 1.0934 C 0 0 0 0 0 0 9.1189 4.8443 0.9504 C 0 0 0 0 0 0 9.5147 6.1565 1.2704 C 0 0 0 0 0 0 8.5605 7.0800 1.7368 C 0 0 0 0 0 0 7.2144 6.6905 1.8799 C 0 0 0 0 0 0 5.0954 3.3191 -0.4906 S 0 0 0 0 0 0 3.5260 2.6085 -0.6814 C 0 0 0 0 0 0 3.2476 1.6599 -2.0346 S 0 0 0 0 0 0 -0.6683 2.4675 -0.1534 H 0 0 0 0 0 0 0.3973 3.5871 -0.9952 H 0 0 0 0 0 0 0.4685 1.8422 -1.3055 H 0 0 0 0 0 0 4.8942 5.4841 2.5599 H 0 0 0 0 0 0 7.4950 3.4405 0.8635 H 0 0 0 0 0 0 9.8475 4.1285 0.5988 H 0 0 0 0 0 0 10.5479 6.4521 1.1611 H 0 0 0 0 0 0 8.8588 8.0881 1.9843 H 0 0 0 0 0 0 6.4886 7.4087 2.2334 H 0 0 0 0 0 0 0.4575 0.2999 1.1205 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M CHG 1 29 -1 M END > ZINC01774411 > 2_S_6_4_1_3 > -19.2499 > 6.06446e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01774411-33 $$$$ ZINC01788341 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.6282 7.7982 1.2903 C 0 0 0 0 0 0 -6.3589 6.9742 1.2466 C 0 0 0 0 0 0 -5.5681 6.8261 2.4039 C 0 0 0 0 0 0 -4.3801 6.0667 2.3603 C 0 0 0 0 0 0 -3.9774 5.4497 1.1558 C 0 0 0 0 0 0 -4.7666 5.6030 -0.0049 C 0 0 0 0 0 0 -5.9552 6.3633 0.0420 C 0 0 0 0 0 0 -4.3205 4.9556 -1.2594 C 0 0 0 0 0 0 -5.0050 4.9704 -2.2867 O 0 0 0 0 0 0 -3.0465 4.2407 -1.1824 C 0 0 0 0 0 0 -2.3609 4.1404 -0.0227 C 0 0 0 0 0 0 -2.8200 4.7041 1.1481 O 0 0 0 0 0 0 -1.0668 3.4370 0.0822 C 0 0 0 0 0 0 -1.0100 2.4420 1.0846 C 0 0 0 0 0 0 0.1392 1.6496 1.2552 C 0 0 0 0 0 0 1.2491 1.8462 0.4173 C 0 0 0 0 0 0 1.2084 2.8449 -0.5736 C 0 0 0 0 0 0 0.0695 3.6665 -0.7547 C 0 0 0 0 0 0 0.1486 4.7526 -1.8060 C 0 0 0 0 0 0 -0.6304 5.7293 -1.7638 O 0 0 0 0 0 0 -3.5237 5.9150 3.6011 C 0 0 0 0 0 0 -8.0804 7.7654 2.2816 H 0 0 0 0 0 0 -7.4072 8.8370 1.0446 H 0 0 0 0 0 0 -8.3585 7.4229 0.5729 H 0 0 0 0 0 0 -5.8696 7.3012 3.3256 H 0 0 0 0 0 0 -6.5480 6.4791 -0.8545 H 0 0 0 0 0 0 -2.6514 3.8156 -2.0921 H 0 0 0 0 0 0 -1.8673 2.2775 1.7202 H 0 0 0 0 0 0 0.1650 0.8897 2.0211 H 0 0 0 0 0 0 2.1365 1.2427 0.5335 H 0 0 0 0 0 0 2.0711 3.0051 -1.2052 H 0 0 0 0 0 0 -3.4564 4.8644 3.8837 H 0 0 0 0 0 0 -2.5147 6.2785 3.4019 H 0 0 0 0 0 0 -3.9295 6.4750 4.4430 H 0 0 0 0 0 0 1.0235 4.6503 -2.6954 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01788341 > 7.37406 > 0.00010282 > 1 > ZINC01788341-34 $$$$ ZINC01793912 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.5487 -2.5848 -0.1075 C 0 0 0 0 0 0 -2.2778 -3.0801 -0.4573 C 0 0 0 0 0 0 -1.1432 -2.2518 -0.3499 C 0 0 0 0 0 0 -1.2753 -0.9198 0.1021 C 0 0 0 0 0 0 -2.5519 -0.4309 0.4597 C 0 0 0 0 0 0 -3.6849 -1.2610 0.3524 C 0 0 0 0 0 0 -0.0919 -0.0487 0.2296 C 0 0 0 0 0 0 1.1711 -0.4559 0.3867 C 0 0 0 0 0 0 2.3256 0.8646 0.4247 S 0 0 0 0 0 0 0.9695 2.0564 0.1689 C 0 0 0 0 0 0 1.1105 3.3437 0.0837 N 0 0 0 0 0 0 0.0149 4.1787 -0.1186 C 0 0 0 0 0 0 -1.1684 3.8630 -0.2858 O 0 0 0 0 0 0 0.4183 5.6578 -0.1269 C 0 0 0 0 0 0 -0.7763 6.6305 -0.0483 C 0 0 0 0 0 0 -0.3429 8.1114 -0.0237 C 0 0 0 0 0 0 -1.5245 9.0826 0.0532 C 0 0 0 0 0 0 -2.6818 8.6118 0.1142 O 0 0 0 0 0 0 -0.2027 1.3157 0.0877 N 0 0 0 0 0 0 -1.0973 1.7508 -0.0954 H 0 0 0 0 0 0 -4.4191 -3.2195 -0.1904 H 0 0 0 0 0 0 -2.1729 -4.0956 -0.8104 H 0 0 0 0 0 0 -0.1767 -2.6434 -0.6297 H 0 0 0 0 0 0 -2.6729 0.5775 0.8284 H 0 0 0 0 0 0 -4.6584 -0.8802 0.6261 H 0 0 0 0 0 0 1.5089 -1.4755 0.4891 H 0 0 0 0 0 0 1.0879 5.8427 0.7138 H 0 0 0 0 0 0 0.9906 5.8528 -1.0339 H 0 0 0 0 0 0 -1.4431 6.4732 -0.8977 H 0 0 0 0 0 0 -1.3687 6.4198 0.8437 H 0 0 0 0 0 0 0.3015 8.3052 0.8328 H 0 0 0 0 0 0 0.2293 8.3548 -0.9180 H 0 0 0 0 0 0 -1.2362 10.2977 0.0500 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 M CHG 1 33 -1 M END > ZINC01793912 > -4.87702 > 0.000158071 > 1 > ZINC01793912-35 $$$$ ZINC01800160 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.0459 1.0429 1.6209 C 0 0 0 0 0 0 -3.5110 1.1841 0.1623 C 0 0 0 0 0 0 -2.3756 0.9816 -0.8798 C 0 0 1 0 0 0 -2.1078 -0.0711 -0.7921 H 0 0 0 0 0 0 -2.8386 1.0649 -2.3449 C 0 0 0 0 0 0 -1.9903 1.4471 -3.1837 O 0 0 0 0 0 0 -1.1785 1.8500 -0.6743 N 0 0 0 0 0 0 0.0248 1.2604 -0.4702 C 0 0 0 0 0 0 0.1919 0.0551 -0.2558 O 0 0 0 0 0 0 1.1214 2.2161 -0.4836 C 0 0 0 0 0 0 2.4140 1.8594 -0.3165 C 0 0 0 0 0 0 3.6110 2.7179 -0.3454 C 0 0 0 0 0 0 3.7104 3.8658 -1.1641 C 0 0 0 0 0 0 4.8680 4.6677 -1.1371 C 0 0 0 0 0 0 5.9390 4.3324 -0.2878 C 0 0 0 0 0 0 5.8504 3.1914 0.5315 C 0 0 0 0 0 0 4.6918 2.3908 0.5011 C 0 0 0 0 0 0 0.4361 3.8108 -0.6664 S 0 0 0 0 0 0 -1.1898 3.2162 -0.7484 C 0 0 0 0 0 0 -2.4365 4.3333 -0.8278 S 0 0 0 0 0 0 -3.8949 1.0961 2.3019 H 0 0 0 0 0 0 -2.5473 0.0862 1.7792 H 0 0 0 0 0 0 -2.3510 1.8359 1.8954 H 0 0 0 0 0 0 -4.0353 2.1255 0.0152 H 0 0 0 0 0 0 -4.2725 0.4256 -0.0261 H 0 0 0 0 0 0 2.6218 0.8039 -0.2005 H 0 0 0 0 0 0 2.9106 4.1296 -1.8396 H 0 0 0 0 0 0 4.9325 5.5382 -1.7735 H 0 0 0 0 0 0 6.8268 4.9474 -0.2675 H 0 0 0 0 0 0 6.6694 2.9292 1.1849 H 0 0 0 0 0 0 4.6313 1.5202 1.1383 H 0 0 0 0 0 0 -4.0126 0.7277 -2.6021 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 32 -1 M END > ZINC01800160 > 3_S_7_5_2_4 > -16.717 > 5.98007e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC01800160-36 $$$$ ZINC01844865 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.5143 0.0146 -3.0355 C 0 0 0 0 0 0 9.3455 0.8683 -1.9136 O 0 0 0 0 0 0 8.0735 1.0272 -1.4080 C 0 0 0 0 0 0 7.9288 1.8829 -0.2984 C 0 0 0 0 0 0 6.6651 2.1036 0.2840 C 0 0 0 0 0 0 5.5173 1.4608 -0.2287 C 0 0 0 0 0 0 5.6564 0.6140 -1.3521 C 0 0 0 0 0 0 6.9204 0.3941 -1.9344 C 0 0 0 0 0 0 4.1872 1.7213 0.3978 C 0 0 0 0 0 0 3.9238 2.8192 0.8948 O 0 0 0 0 0 0 3.2186 0.6145 0.4188 C 0 0 0 0 0 0 3.3813 -0.7519 0.4028 C 0 0 0 0 0 0 2.0901 -1.3646 0.4156 C 0 0 0 0 0 0 1.1788 -0.3490 0.4487 C 0 0 0 0 0 0 1.8505 0.8346 0.4779 N 0 0 0 0 0 0 1.0032 2.0010 0.5083 C 0 0 0 0 0 0 -0.3940 1.4026 0.7942 C 0 0 0 0 0 0 -0.2946 -0.1140 0.4642 C 0 0 1 0 0 0 -0.7756 -0.7129 1.2369 H 0 0 0 0 0 0 -0.9440 -0.4508 -0.8933 C 0 0 0 0 0 0 -0.9661 0.4375 -1.7773 O 0 0 0 0 0 0 8.9522 0.3746 -3.8982 H 0 0 0 0 0 0 10.5675 -0.0085 -3.3148 H 0 0 0 0 0 0 9.2113 -1.0082 -2.8071 H 0 0 0 0 0 0 8.7983 2.3777 0.1082 H 0 0 0 0 0 0 6.5751 2.7691 1.1312 H 0 0 0 0 0 0 4.7875 0.1334 -1.7818 H 0 0 0 0 0 0 6.9727 -0.2629 -2.7887 H 0 0 0 0 0 0 4.3317 -1.2630 0.3717 H 0 0 0 0 0 0 1.8464 -2.4170 0.3859 H 0 0 0 0 0 0 1.0358 2.4825 -0.4698 H 0 0 0 0 0 0 1.3242 2.7015 1.2787 H 0 0 0 0 0 0 -1.1879 1.9180 0.2520 H 0 0 0 0 0 0 -0.6151 1.5108 1.8549 H 0 0 0 0 0 0 -1.4439 -1.5916 -1.0109 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01844865 > 18_R_20_14_17_19 > 52.3982 > 7.46176e-05 > 1 > 18_R_20_14_17_19 > 18_R_20_14_17_19 > ZINC01844865-37 $$$$ ZINC01883765 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.1064 8.1000 -0.1547 C 0 0 0 0 0 0 3.9392 7.1689 -0.2785 C 0 0 0 0 0 0 3.9678 5.8550 0.0274 N 0 3 0 0 0 0 2.7905 5.2372 -0.0763 C 0 0 0 0 0 0 2.4707 3.8923 0.2646 C 0 0 0 0 0 0 1.1686 3.3720 0.1062 C 0 0 0 0 0 0 0.8920 2.0335 0.4557 C 0 0 0 0 0 0 -0.4079 1.5151 0.2954 C 0 0 0 0 0 0 -1.4353 2.3309 -0.2164 C 0 0 0 0 0 0 -1.1647 3.6669 -0.5702 C 0 0 0 0 0 0 0.1349 4.1895 -0.4095 C 0 0 0 0 0 0 0.4177 5.5201 -0.7640 C 0 0 0 0 0 0 1.7213 6.0197 -0.5909 C 0 0 0 0 0 0 2.3799 7.6149 -0.9433 S 0 0 0 0 0 0 5.1612 5.1077 0.4845 C 0 0 0 0 0 0 5.7576 4.1264 -0.5553 C 0 0 0 0 0 0 6.3001 4.7136 -1.8792 C 0 0 0 0 0 0 5.0380 5.2266 -3.0839 S 0 0 0 0 0 0 5.6278 4.8469 -4.3671 O 0 0 0 0 0 0 3.8513 4.4771 -2.6575 O 0 0 0 0 0 0 5.9607 7.6736 -0.6817 H 0 0 0 0 0 0 4.8424 9.0508 -0.6177 H 0 0 0 0 0 0 5.3376 8.2451 0.9000 H 0 0 0 0 0 0 3.2350 3.2333 0.6448 H 0 0 0 0 0 0 1.6732 1.3937 0.8400 H 0 0 0 0 0 0 -0.6153 0.4876 0.5583 H 0 0 0 0 0 0 -2.4301 1.9290 -0.3452 H 0 0 0 0 0 0 -1.9577 4.2820 -0.9704 H 0 0 0 0 0 0 -0.3539 6.1549 -1.1743 H 0 0 0 0 0 0 5.9300 5.8169 0.7868 H 0 0 0 0 0 0 4.8964 4.5744 1.3979 H 0 0 0 0 0 0 6.5840 3.6056 -0.0720 H 0 0 0 0 0 0 5.0401 3.3408 -0.7928 H 0 0 0 0 0 0 7.0047 5.5339 -1.7782 H 0 0 0 0 0 0 6.8254 3.9229 -2.4126 H 0 0 0 0 0 0 4.9357 6.6679 -2.8295 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 36 1 0 0 0 M CHG 2 3 1 36 -1 M END > ZINC01883765 > -94.9227 > 9.36707e-05 > 1 > ZINC01883765-38 $$$$ ZINC01907303 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4374 1.9802 0.4918 C 0 0 0 0 0 0 -0.0709 1.3482 0.3279 C 0 0 0 0 0 0 1.0779 2.1593 0.2312 C 0 0 0 0 0 0 2.3472 1.5674 0.0820 C 0 0 0 0 0 0 2.4731 0.1613 0.0304 C 0 0 0 0 0 0 1.3268 -0.6519 0.1286 C 0 0 0 0 0 0 0.0589 -0.0554 0.2781 C 0 0 0 0 0 0 1.4065 -2.0222 0.0856 O 0 0 0 0 0 0 2.6168 -2.6604 -0.0924 C 0 0 0 0 0 0 3.7845 -1.9636 -0.1743 C 0 0 0 0 0 0 3.7925 -0.4870 -0.1289 C 0 0 0 0 0 0 4.8267 0.1788 -0.2242 O 0 0 0 0 0 0 5.0076 -2.5551 -0.3590 O 0 0 0 0 0 0 5.2236 -3.0978 -1.6648 C 0 0 0 0 0 0 6.2845 -4.2063 -1.6563 C 0 0 0 0 0 0 6.6541 -4.6682 -0.5527 O 0 0 0 0 0 0 2.4989 -4.1366 -0.0659 C 0 0 0 0 0 0 1.3281 -4.7319 -0.5876 C 0 0 0 0 0 0 1.1797 -6.1331 -0.5947 C 0 0 0 0 0 0 2.2049 -6.9519 -0.0844 C 0 0 0 0 0 0 3.3734 -6.3664 0.4382 C 0 0 0 0 0 0 3.5163 -4.9663 0.4566 C 0 0 0 0 0 0 -1.6688 2.1043 1.5498 H 0 0 0 0 0 0 -1.4731 2.9595 0.0136 H 0 0 0 0 0 0 -2.2104 1.3573 0.0407 H 0 0 0 0 0 0 0.9942 3.2359 0.2708 H 0 0 0 0 0 0 3.2274 2.1908 0.0066 H 0 0 0 0 0 0 -0.8135 -0.6876 0.3553 H 0 0 0 0 0 0 4.3147 -3.5139 -2.1001 H 0 0 0 0 0 0 5.5595 -2.2996 -2.3271 H 0 0 0 0 0 0 0.5427 -4.1139 -0.9962 H 0 0 0 0 0 0 0.2865 -6.5795 -1.0049 H 0 0 0 0 0 0 2.1064 -8.0270 -0.1054 H 0 0 0 0 0 0 4.1803 -6.9823 0.8088 H 0 0 0 0 0 0 4.4326 -4.5486 0.8516 H 0 0 0 0 0 0 6.6979 -4.5901 -2.7729 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01907303 > 37.4351 > 0.000100744 > 1 > ZINC01907303-39 $$$$ ZINC01910737 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.3049 -8.2940 -0.7312 C 0 0 0 0 0 0 -2.1302 -6.8009 -0.9151 C 0 0 0 0 0 0 -2.0928 -6.2463 -2.2106 C 0 0 0 0 0 0 -1.9330 -4.8569 -2.3774 C 0 0 0 0 0 0 -1.8115 -4.0153 -1.2493 C 0 0 0 0 0 0 -1.8505 -4.5673 0.0476 C 0 0 0 0 0 0 -2.0106 -5.9581 0.2093 C 0 0 0 0 0 0 -1.7377 -3.7847 1.1709 O 0 0 0 0 0 0 -1.5617 -2.4216 1.0628 C 0 0 0 0 0 0 -1.5316 -1.7883 -0.1401 C 0 0 0 0 0 0 -1.6400 -2.5528 -1.3977 C 0 0 0 0 0 0 -1.5837 -2.0224 -2.5103 O 0 0 0 0 0 0 -1.3301 -0.4364 -0.2716 O 0 0 0 0 0 0 0.0066 -0.0022 0.0059 C 0 0 0 0 0 0 0.0505 1.3782 0.6769 C 0 0 0 0 0 0 -0.8917 2.1747 0.4680 O 0 0 0 0 0 0 -1.5172 -1.7361 2.3199 C 0 0 0 0 0 0 -1.0777 -2.2698 3.4983 C 0 0 0 0 0 0 -1.1487 -1.2003 4.4371 C 0 0 0 0 0 0 -1.6256 -0.1167 3.7479 C 0 0 0 0 0 0 -1.8849 -0.4393 2.4531 O 0 0 0 0 0 0 -3.3640 -8.5417 -0.6590 H 0 0 0 0 0 0 -1.8788 -8.8423 -1.5718 H 0 0 0 0 0 0 -1.8087 -8.6342 0.1782 H 0 0 0 0 0 0 -2.1862 -6.8795 -3.0811 H 0 0 0 0 0 0 -1.9034 -4.4334 -3.3718 H 0 0 0 0 0 0 -2.0415 -6.3711 1.2069 H 0 0 0 0 0 0 0.5521 0.0622 -0.9352 H 0 0 0 0 0 0 0.5526 -0.7048 0.6376 H 0 0 0 0 0 0 -0.7270 -3.2788 3.6521 H 0 0 0 0 0 0 -0.8614 -1.2078 5.4774 H 0 0 0 0 0 0 -1.8192 0.9182 3.9936 H 0 0 0 0 0 0 1.0536 1.6225 1.3849 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01910737 > 34.948 > 0.000136727 > 1 > ZINC01910737-40 $$$$ ZINC01910770 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1000 5.8042 0.0776 C 0 0 0 0 0 0 0.0292 4.2914 0.0917 C 0 0 0 0 0 0 -1.2204 3.6409 0.1421 C 0 0 0 0 0 0 -1.2819 2.2339 0.1520 C 0 0 0 0 0 0 -0.0939 1.4705 0.1103 C 0 0 0 0 0 0 1.1570 2.1188 0.0577 C 0 0 0 0 0 0 1.2134 3.5268 0.0481 C 0 0 0 0 0 0 2.3353 1.4144 0.0173 O 0 0 0 0 0 0 2.3292 0.0361 -0.0081 C 0 0 0 0 0 0 1.1790 -0.6859 0.0581 C 0 0 0 0 0 0 -0.1315 -0.0090 0.1151 C 0 0 0 0 0 0 -1.2013 -0.6226 0.1559 O 0 0 0 0 0 0 1.1459 -2.0592 0.0016 O 0 0 0 0 0 0 1.4670 -2.6249 -1.2769 C 0 0 2 0 0 0 1.9851 -1.9093 -1.9182 H 0 0 0 0 0 0 0.1549 -3.0401 -1.9565 C 0 0 0 0 0 0 2.3698 -3.8654 -1.1453 C 0 0 0 0 0 0 2.1308 -4.6743 -0.2211 O 0 0 0 0 0 0 3.6338 -0.5522 0.0099 C 0 0 0 0 0 0 4.7500 -0.0200 -0.5704 C 0 0 0 0 0 0 5.7725 -0.9889 -0.3571 C 0 0 0 0 0 0 5.1881 -2.0163 0.3353 C 0 0 0 0 0 0 3.8817 -1.7460 0.5995 O 0 0 0 0 0 0 0.0903 6.1706 -0.9491 H 0 0 0 0 0 0 -0.7483 6.2388 0.6070 H 0 0 0 0 0 0 1.0129 6.1547 0.5599 H 0 0 0 0 0 0 -2.1361 4.2138 0.1725 H 0 0 0 0 0 0 -2.2413 1.7367 0.1905 H 0 0 0 0 0 0 2.1767 4.0138 0.0068 H 0 0 0 0 0 0 0.3530 -3.5248 -2.9127 H 0 0 0 0 0 0 -0.3886 -3.7480 -1.3302 H 0 0 0 0 0 0 -0.4884 -2.1810 -2.1362 H 0 0 0 0 0 0 4.8099 0.9167 -1.1027 H 0 0 0 0 0 0 6.7970 -0.9606 -0.6950 H 0 0 0 0 0 0 5.5216 -2.9820 0.6882 H 0 0 0 0 0 0 3.2603 -4.0072 -2.0137 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01910770 > 14_R_13_17_16_15 > 29.2991 > 0.000138284 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC01910770-41 $$$$ ZINC01912287 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.1731 6.0914 0.2960 C 0 0 0 0 0 0 -3.0185 5.2838 0.9025 C 0 0 1 0 0 0 -3.3351 4.9228 1.8817 H 0 0 0 0 0 0 -2.5988 4.0677 0.0391 C 0 0 1 0 0 0 -3.4427 3.3950 -0.1200 H 0 0 0 0 0 0 -1.9653 4.4155 -1.3124 C 0 0 0 0 0 0 -0.7803 4.8264 -1.2259 O 0 0 0 0 0 0 -1.4970 3.3934 0.6925 N 0 0 0 0 0 0 -1.3478 2.0665 0.6037 C 0 0 0 0 0 0 -0.1619 1.4670 0.1351 C 0 0 0 0 0 0 0.9626 2.2052 -0.3063 C 0 0 0 0 0 0 2.1091 1.5297 -0.7611 C 0 0 0 0 0 0 2.1319 0.1237 -0.7825 C 0 0 0 0 0 0 1.0101 -0.6067 -0.3445 C 0 0 0 0 0 0 -0.1460 0.0547 0.1158 C 0 0 0 0 0 0 -1.1924 -0.6688 0.5382 N 0 0 0 0 0 0 -2.2504 0.0093 0.9650 C 0 0 0 0 0 0 -2.3784 1.3236 1.0387 N 0 0 0 0 0 0 3.7316 2.5630 -1.3718 Br 0 0 0 0 0 0 -1.9218 6.1601 1.1036 O 0 0 0 0 0 0 -5.0462 5.4581 0.1401 H 0 0 0 0 0 0 -4.4649 6.9115 0.9514 H 0 0 0 0 0 0 -3.8979 6.5156 -0.6705 H 0 0 0 0 0 0 -0.7787 3.8654 0.1205 H 0 0 0 0 0 0 0.9561 3.2858 -0.3116 H 0 0 0 0 0 0 3.0139 -0.3874 -1.1362 H 0 0 0 0 0 0 1.0173 -1.6840 -0.3590 H 0 0 0 0 0 0 -3.0913 -0.5748 1.3082 H 0 0 0 0 0 0 -1.3583 6.0336 0.3393 H 0 0 0 0 0 0 -2.5905 4.1575 -2.3563 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC01912287 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > -158.911 > 0.000121042 > 1 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > ZINC01912287-42 $$$$ ZINC01919899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.5636 -0.8995 2.8920 C 0 0 0 0 0 0 -0.4173 0.0308 3.1521 C 0 0 0 0 0 0 -0.1193 1.1115 2.4015 N 0 3 0 0 0 0 0.9251 1.8380 2.8286 C 0 0 0 0 0 0 1.5811 3.1290 2.4142 C 0 0 0 0 0 0 1.0595 4.0021 1.4100 C 0 0 0 0 0 0 1.6678 5.2024 1.0030 C 0 0 0 0 0 0 2.8687 5.6143 1.5866 C 0 0 0 0 0 0 3.4249 4.8239 2.5977 C 0 0 0 0 0 0 2.7876 3.6323 3.0067 C 0 0 0 0 0 0 3.3815 2.9375 4.0669 C 0 0 0 0 0 0 2.7766 1.7813 4.5578 C 0 0 0 0 0 0 1.6080 1.2808 3.9607 C 0 0 0 0 0 0 0.7167 -0.1519 4.4649 S 0 0 0 0 0 0 -0.8630 1.4655 1.1824 C 0 0 0 0 0 0 -2.0173 2.4208 1.4967 C 0 0 0 0 0 0 -2.6518 3.0310 0.2451 C 0 0 0 0 0 0 -3.2377 4.6875 0.6392 S 0 0 0 0 0 0 -4.0405 4.4341 1.8416 O 0 0 0 0 0 0 -1.9647 5.3808 0.8741 O 0 0 0 0 0 0 -1.3718 -1.4552 1.9736 H 0 0 0 0 0 0 -1.6521 -1.5931 3.7286 H 0 0 0 0 0 0 -2.4845 -0.3218 2.8026 H 0 0 0 0 0 0 0.1191 3.8246 0.9215 H 0 0 0 0 0 0 1.1843 5.8158 0.2535 H 0 0 0 0 0 0 3.3368 6.5398 1.2825 H 0 0 0 0 0 0 4.3368 5.1550 3.0740 H 0 0 0 0 0 0 4.2846 3.3088 4.5322 H 0 0 0 0 0 0 3.2174 1.2698 5.4018 H 0 0 0 0 0 0 -1.2583 0.5583 0.7265 H 0 0 0 0 0 0 -0.1672 1.8472 0.4376 H 0 0 0 0 0 0 -1.6494 3.2241 2.1376 H 0 0 0 0 0 0 -2.7951 1.9379 2.0882 H 0 0 0 0 0 0 -1.9740 3.1855 -0.5897 H 0 0 0 0 0 0 -3.5297 2.4910 -0.1002 H 0 0 0 0 0 0 -3.9665 5.0587 -0.5758 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 36 1 0 0 0 M CHG 2 3 1 36 -1 M END > ZINC01919899 > -53.8768 > 6.28106e-05 > 1 > ZINC01919899-43 $$$$ ZINC01925533 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 5.1814 0.0562 -3.2765 C 0 0 0 0 0 0 3.9109 0.4216 -2.7899 C 0 0 0 0 0 0 2.8084 0.5069 -3.6660 C 0 0 0 0 0 0 2.9929 0.2147 -5.0351 C 0 0 0 0 0 0 4.2661 -0.1509 -5.5183 C 0 0 0 0 0 0 5.3716 -0.2356 -4.6440 C 0 0 0 0 0 0 6.7296 -0.6342 -5.1574 C 0 0 0 0 0 0 7.6806 -0.6997 -4.3459 O 0 0 0 0 0 0 1.6034 0.8270 -3.1524 N 0 0 0 0 0 0 0.5409 1.5618 -3.5285 C 0 0 0 0 0 0 -0.4718 1.8893 -2.5981 C 0 0 0 0 0 0 -0.6856 1.6045 -1.1943 C 0 0 0 0 0 0 -1.8360 2.1476 -0.7382 C 0 0 0 0 0 0 -2.7586 3.0435 -1.9012 S 0 0 0 0 0 0 -1.5391 2.6824 -3.1330 C 0 0 0 0 0 0 -1.6421 3.1252 -4.4166 N 0 0 0 0 0 0 -0.6070 2.7336 -5.1570 C 0 0 0 0 0 0 0.4421 2.0004 -4.7974 N 0 0 0 0 0 0 -2.1001 1.8862 0.6901 C 0 0 0 0 0 0 -0.8080 1.1592 1.1485 C 0 0 0 0 0 0 0.0373 0.8658 -0.1232 C 0 0 0 0 0 0 6.0271 -0.0081 -2.6070 H 0 0 0 0 0 0 3.8037 0.6359 -1.7381 H 0 0 0 0 0 0 2.1656 0.2606 -5.7263 H 0 0 0 0 0 0 4.4093 -0.3753 -6.5654 H 0 0 0 0 0 0 1.5589 0.6450 -2.1647 H 0 0 0 0 0 0 -0.6217 3.0514 -6.1892 H 0 0 0 0 0 0 -2.2682 2.8112 1.2424 H 0 0 0 0 0 0 -2.9775 1.2488 0.8038 H 0 0 0 0 0 0 -1.0218 0.2553 1.7196 H 0 0 0 0 0 0 -0.2417 1.8234 1.8026 H 0 0 0 0 0 0 0.0623 -0.2037 -0.3372 H 0 0 0 0 0 0 1.0655 1.2120 -0.0083 H 0 0 0 0 0 0 6.8612 -0.8900 -6.3753 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01925533 > -20.6805 > 7.95533e-05 > 1 > ZINC01925533-44 $$$$ ZINC01925534 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.0729 2.8918 -0.8493 C 0 0 0 0 0 0 -1.3733 1.8457 0.0443 C 0 0 0 0 0 0 -0.3844 1.3441 0.9187 C 0 0 0 0 0 0 0.9150 1.8965 0.8783 C 0 0 0 0 0 0 1.2216 2.9481 -0.0116 C 0 0 0 0 0 0 0.2205 3.4467 -0.8710 C 0 0 0 0 0 0 2.4378 3.5268 -0.0249 N 0 0 0 0 0 0 3.7068 3.0824 -0.0286 C 0 0 0 0 0 0 4.7941 3.9785 0.0869 C 0 0 0 0 0 0 4.9118 5.4142 0.2364 C 0 0 0 0 0 0 6.2018 5.8108 0.3057 C 0 0 0 0 0 0 7.3843 4.5463 0.2100 S 0 0 0 0 0 0 6.0840 3.3539 0.0577 C 0 0 0 0 0 0 6.3268 2.0203 -0.0716 N 0 0 0 0 0 0 5.1962 1.3209 -0.1647 C 0 0 0 0 0 0 3.9445 1.7663 -0.1674 N 0 0 0 0 0 0 6.3748 7.2669 0.4725 C 0 0 0 0 0 0 4.9161 7.7635 0.6562 C 0 0 0 0 0 0 3.9748 6.5647 0.3484 C 0 0 0 0 0 0 -0.7167 0.2439 1.8885 C 0 0 0 0 0 0 0.1669 -0.1528 2.6806 O 0 0 0 0 0 0 -1.8384 3.2663 -1.5109 H 0 0 0 0 0 0 -2.3652 1.4170 0.0756 H 0 0 0 0 0 0 1.6653 1.5048 1.5506 H 0 0 0 0 0 0 0.4370 4.2501 -1.5577 H 0 0 0 0 0 0 2.4009 4.5278 -0.0975 H 0 0 0 0 0 0 5.3112 0.2521 -0.2695 H 0 0 0 0 0 0 6.9996 7.5004 1.3352 H 0 0 0 0 0 0 6.8339 7.6987 -0.4171 H 0 0 0 0 0 0 4.7751 8.0595 1.6965 H 0 0 0 0 0 0 4.6923 8.6367 0.0428 H 0 0 0 0 0 0 3.2395 6.4176 1.1411 H 0 0 0 0 0 0 3.4376 6.7211 -0.5879 H 0 0 0 0 0 0 -1.8754 -0.2307 1.8798 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC01925534 > -25.7037 > 0.00013628 > 1 > ZINC01925534-45 $$$$ ZINC01925536 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1229 6.7041 -2.4673 C 0 0 0 0 0 0 2.1667 6.7487 -3.5951 C 0 0 0 0 0 0 2.7489 5.3639 -3.9833 C 0 0 1 0 0 0 1.8940 4.7380 -4.2436 H 0 0 0 0 0 0 3.5601 5.3684 -5.2869 C 0 0 0 0 0 0 3.6548 4.2866 -5.8996 O 0 0 0 0 0 0 3.5028 4.7444 -2.8650 N 0 0 0 0 0 0 4.8111 5.2365 -2.6025 C 0 0 0 0 0 0 5.6038 4.8167 -1.6547 N 0 0 0 0 0 0 5.0654 3.8010 -0.9020 C 0 0 0 0 0 0 3.8240 3.2283 -1.0179 C 0 0 0 0 0 0 2.9416 3.7645 -2.1057 C 0 0 0 0 0 0 1.7857 3.3591 -2.2581 O 0 0 0 0 0 0 3.5850 2.1859 -0.0540 C 0 0 0 0 0 0 4.6763 1.9902 0.7551 C 0 0 0 0 0 0 5.9870 3.0713 0.3806 S 0 0 0 0 0 0 2.3409 1.4233 0.0480 C 0 0 0 0 0 0 1.1360 2.0547 0.4212 C 0 0 0 0 0 0 -0.0511 1.3061 0.5428 C 0 0 0 0 0 0 -0.0368 -0.0813 0.3006 C 0 0 0 0 0 0 1.1653 -0.7182 -0.0641 C 0 0 0 0 0 0 2.3511 0.0328 -0.1869 C 0 0 0 0 0 0 1.5649 6.3734 -1.5278 H 0 0 0 0 0 0 0.6901 7.6902 -2.3011 H 0 0 0 0 0 0 0.3117 6.0185 -2.7147 H 0 0 0 0 0 0 2.9735 7.4324 -3.3293 H 0 0 0 0 0 0 1.7024 7.1833 -4.4818 H 0 0 0 0 0 0 5.1262 6.0467 -3.2613 H 0 0 0 0 0 0 4.7801 1.2764 1.5565 H 0 0 0 0 0 0 1.1218 3.1208 0.5952 H 0 0 0 0 0 0 -0.9724 1.8013 0.8112 H 0 0 0 0 0 0 -0.9488 -0.6536 0.3850 H 0 0 0 0 0 0 1.1782 -1.7803 -0.2590 H 0 0 0 0 0 0 3.2712 -0.4542 -0.4751 H 0 0 0 0 0 0 4.1533 6.4292 -5.5778 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01925536 > 3_S_7_5_2_4 > -15.1127 > 8.6593e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC01925536-46 $$$$ ZINC01930624 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.7066 3.2139 -2.5688 C 0 0 0 0 0 0 2.3133 3.5669 -1.2004 C 0 0 0 0 0 0 1.5013 3.0493 0.0176 C 0 0 1 0 0 0 0.4589 3.3357 -0.1218 H 0 0 0 0 0 0 1.5179 1.5145 0.0861 C 0 0 0 0 0 0 2.5978 0.9291 -0.1594 O 0 0 0 0 0 0 2.0412 3.8803 1.5469 S 0 0 0 0 0 0 1.6895 5.5865 1.3072 C 0 0 0 0 0 0 2.6512 6.6258 1.4551 C 0 0 0 0 0 0 4.0746 6.7073 1.7826 C 0 0 0 0 0 0 4.5071 8.0105 1.8163 C 0 0 0 0 0 0 3.2933 9.1902 1.4412 S 0 0 0 0 0 0 2.0966 7.9235 1.2293 C 0 0 0 0 0 0 0.8095 8.2174 0.8946 N 0 0 0 0 0 0 0.0596 7.1253 0.7905 C 0 0 0 0 0 0 0.4123 5.8635 0.9770 N 0 0 0 0 0 0 4.9042 5.5364 2.0418 C 0 0 0 0 0 0 5.4218 5.3139 3.3342 C 0 0 0 0 0 0 6.2209 4.1827 3.5926 C 0 0 0 0 0 0 6.5054 3.2704 2.5578 C 0 0 0 0 0 0 5.9996 3.4963 1.2633 C 0 0 0 0 0 0 5.2126 4.6343 1.0033 C 0 0 0 0 0 0 1.6700 2.1329 -2.7118 H 0 0 0 0 0 0 0.6898 3.5961 -2.6574 H 0 0 0 0 0 0 2.3006 3.6339 -3.3795 H 0 0 0 0 0 0 2.4042 4.6497 -1.1474 H 0 0 0 0 0 0 3.3315 3.1789 -1.1466 H 0 0 0 0 0 0 5.5111 8.3423 2.0343 H 0 0 0 0 0 0 -0.9748 7.2878 0.5257 H 0 0 0 0 0 0 5.1886 6.0004 4.1341 H 0 0 0 0 0 0 6.5983 4.0032 4.5880 H 0 0 0 0 0 0 7.0936 2.3868 2.7570 H 0 0 0 0 0 0 6.1893 2.7841 0.4728 H 0 0 0 0 0 0 4.8130 4.7888 0.0121 H 0 0 0 0 0 0 0.4405 0.9451 0.3680 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01930624 > 3_S_7_5_2_4 > -32.9226 > 0.000118284 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC01930624-47 $$$$ ZINC01930625 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.9990 -2.3326 -2.2653 C 0 0 0 0 0 0 1.8293 -1.8149 -0.8270 C 0 0 0 0 0 0 1.6356 -0.2839 -0.7302 C 0 0 2 0 0 0 2.4159 0.1998 -1.3172 H 0 0 0 0 0 0 1.9073 0.1905 0.7128 C 0 0 0 0 0 0 3.0584 0.0013 1.1633 O 0 0 0 0 0 0 0.0601 0.2135 -1.5059 S 0 0 0 0 0 0 -0.1180 1.8959 -1.0121 C 0 0 0 0 0 0 -1.2321 2.3997 -0.2849 C 0 0 0 0 0 0 -2.4649 1.8456 0.2744 C 0 0 0 0 0 0 -3.2121 2.8164 0.8955 C 0 0 0 0 0 0 -2.5129 4.4031 0.8649 S 0 0 0 0 0 0 -1.1298 3.8015 -0.0343 C 0 0 0 0 0 0 -0.1341 4.6388 -0.4410 N 0 0 0 0 0 0 0.8089 3.9907 -1.1177 C 0 0 0 0 0 0 0.8527 2.7153 -1.4704 N 0 0 0 0 0 0 -2.8246 0.4359 0.1731 C 0 0 0 0 0 0 -3.8854 0.0367 -0.6652 C 0 0 0 0 0 0 -4.2453 -1.3229 -0.7546 C 0 0 0 0 0 0 -3.5467 -2.2875 -0.0019 C 0 0 0 0 0 0 -2.4915 -1.8898 0.8422 C 0 0 0 0 0 0 -2.1372 -0.5304 0.9341 C 0 0 0 0 0 0 2.1679 -3.4088 -2.2708 H 0 0 0 0 0 0 1.1126 -2.1318 -2.8669 H 0 0 0 0 0 0 2.8504 -1.8560 -2.7511 H 0 0 0 0 0 0 2.7073 -2.1116 -0.2507 H 0 0 0 0 0 0 0.9814 -2.3083 -0.3512 H 0 0 0 0 0 0 -4.1522 2.6670 1.4023 H 0 0 0 0 0 0 1.6257 4.5990 -1.4770 H 0 0 0 0 0 0 -4.4145 0.7751 -1.2485 H 0 0 0 0 0 0 -5.0504 -1.6254 -1.4069 H 0 0 0 0 0 0 -3.8114 -3.3315 -0.0763 H 0 0 0 0 0 0 -1.9388 -2.6205 1.4139 H 0 0 0 0 0 0 -1.3160 -0.2289 1.5713 H 0 0 0 0 0 0 0.9742 0.7211 1.3561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01930625 > 3_R_7_5_2_4 > -45.7183 > 0.000117198 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC01930625-48 $$$$ ZINC01933178 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2073 -1.8487 1.6365 C 0 0 0 0 0 0 1.2290 -0.5100 0.9291 C 0 0 0 0 0 0 2.4418 0.0237 0.4575 C 0 0 0 0 0 0 2.4735 1.2647 -0.2154 C 0 0 0 0 0 0 1.2607 1.9924 -0.4155 C 0 0 0 0 0 0 1.1783 3.3150 -1.1122 C 0 0 0 0 0 0 2.1698 3.9679 -1.4495 O 0 0 0 0 0 0 -0.1662 3.8514 -1.3186 C 0 0 0 0 0 0 -1.2593 3.2390 -0.8214 C 0 0 0 0 0 0 -1.1676 2.0774 -0.0916 O 0 0 0 0 0 0 0.0430 1.4424 0.0600 C 0 0 0 0 0 0 0.0341 0.2019 0.7247 C 0 0 0 0 0 0 -2.6281 3.7540 -1.0265 C 0 0 0 0 0 0 -3.3811 3.9322 0.1565 C 0 0 0 0 0 0 -4.6773 4.4760 0.1158 C 0 0 0 0 0 0 -5.2350 4.8506 -1.1175 C 0 0 0 0 0 0 -4.4995 4.6631 -2.3028 C 0 0 0 0 0 0 -3.1993 4.1027 -2.2901 C 0 0 0 0 0 0 -2.5168 3.8855 -3.6238 C 0 0 0 0 0 0 -1.5735 3.0715 -3.7249 O 0 0 0 0 0 0 3.8246 1.7584 -0.7133 C 0 0 0 0 0 0 1.0978 -2.6532 0.9090 H 0 0 0 0 0 0 2.1307 -2.0091 2.1933 H 0 0 0 0 0 0 0.3752 -1.9041 2.3388 H 0 0 0 0 0 0 3.3567 -0.5312 0.6057 H 0 0 0 0 0 0 -0.2636 4.7494 -1.9089 H 0 0 0 0 0 0 -0.9075 -0.1982 1.0704 H 0 0 0 0 0 0 -2.9495 3.6600 1.1082 H 0 0 0 0 0 0 -5.2374 4.6112 1.0284 H 0 0 0 0 0 0 -6.2272 5.2733 -1.1639 H 0 0 0 0 0 0 -4.9389 4.9365 -3.2520 H 0 0 0 0 0 0 3.7949 1.9302 -1.7900 H 0 0 0 0 0 0 4.0972 2.6914 -0.2195 H 0 0 0 0 0 0 4.6167 1.0359 -0.5185 H 0 0 0 0 0 0 -2.9379 4.5261 -4.6134 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01933178 > 18.5089 > 0.000122942 > 1 > ZINC01933178-49 $$$$ ZINC01933181 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5722 7.5159 1.1445 C 0 0 0 0 0 0 2.2603 6.0351 1.1009 C 0 0 0 0 0 0 3.1162 5.1092 1.7314 C 0 0 0 0 0 0 2.8272 3.7317 1.6774 C 0 0 0 0 0 0 1.6856 3.2682 0.9947 C 0 0 0 0 0 0 0.8310 4.1915 0.3593 C 0 0 0 0 0 0 1.1185 5.5737 0.4136 C 0 0 0 0 0 0 -0.3574 3.6805 -0.3596 C 0 0 0 0 0 0 -1.1878 4.4506 -0.8565 O 0 0 0 0 0 0 -0.5184 2.2122 -0.3936 C 0 0 0 0 0 0 0.3734 1.4172 0.2522 C 0 0 0 0 0 0 1.4333 1.9187 0.9753 O 0 0 0 0 0 0 0.3076 -0.0543 0.2297 C 0 0 0 0 0 0 -0.0869 -0.6671 1.4397 C 0 0 0 0 0 0 -0.1913 -2.0661 1.5368 C 0 0 0 0 0 0 0.1079 -2.8643 0.4199 C 0 0 0 0 0 0 0.5205 -2.2603 -0.7832 C 0 0 0 0 0 0 0.6407 -0.8545 -0.9058 C 0 0 0 0 0 0 1.1206 -0.2918 -2.2298 C 0 0 0 0 0 0 1.3787 0.9259 -2.3503 O 0 0 0 0 0 0 -1.7110 1.7015 -1.1968 C 0 0 0 0 0 0 3.1675 7.7973 0.2756 H 0 0 0 0 0 0 1.6546 8.1048 1.1382 H 0 0 0 0 0 0 3.1318 7.7711 2.0445 H 0 0 0 0 0 0 4.0000 5.4466 2.2520 H 0 0 0 0 0 0 3.4842 3.0193 2.1536 H 0 0 0 0 0 0 0.4619 6.2738 -0.0835 H 0 0 0 0 0 0 -0.3166 -0.0528 2.2974 H 0 0 0 0 0 0 -0.4997 -2.5239 2.4642 H 0 0 0 0 0 0 0.0314 -3.9394 0.4799 H 0 0 0 0 0 0 0.7614 -2.8812 -1.6346 H 0 0 0 0 0 0 -2.6322 2.1890 -0.8793 H 0 0 0 0 0 0 -1.5499 1.9164 -2.2539 H 0 0 0 0 0 0 -1.8490 0.6259 -1.0986 H 0 0 0 0 0 0 1.2531 -1.0812 -3.1928 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01933181 > 17.7047 > 0.000124421 > 1 > ZINC01933181-50 $$$$ ZINC01935777 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3139 -0.9681 -4.9623 C 0 0 0 0 0 0 -2.9860 0.4459 -4.5325 C 0 0 0 0 0 0 -3.1622 0.8263 -3.1869 C 0 0 0 0 0 0 -2.8264 2.1282 -2.7710 C 0 0 0 0 0 0 -2.2912 3.0512 -3.6915 C 0 0 0 0 0 0 -2.1295 2.6759 -5.0402 C 0 0 0 0 0 0 -2.4746 1.3765 -5.4607 C 0 0 0 0 0 0 -1.9230 4.3933 -3.2582 C 0 0 0 0 0 0 -2.5730 5.5511 -3.6096 C 0 0 0 0 0 0 -1.9184 6.9944 -2.9063 S 0 0 0 0 0 0 -0.6785 6.0594 -2.0873 C 0 0 0 0 0 0 -0.7883 4.6642 -2.3764 C 0 0 0 0 0 0 0.2240 3.8909 -1.7407 C 0 0 0 0 0 0 1.1482 4.4734 -0.9505 N 0 0 0 0 0 0 1.1042 5.7843 -0.7742 C 0 0 0 0 0 0 0.2495 6.6603 -1.2920 N 0 0 0 0 0 0 0.3977 2.1508 -1.9346 S 0 0 0 0 0 0 0.4937 1.4727 -0.2466 C 0 0 1 0 0 0 1.3004 2.0075 0.2538 H 0 0 0 0 0 0 -0.8116 1.7526 0.5277 C 0 0 0 0 0 0 0.8797 -0.0106 -0.1456 C 0 0 0 0 0 0 -0.0018 -0.8307 0.2008 O 0 0 0 0 0 0 -4.2569 -1.2930 -4.5225 H 0 0 0 0 0 0 -3.3972 -1.0454 -6.0462 H 0 0 0 0 0 0 -2.5282 -1.6466 -4.6278 H 0 0 0 0 0 0 -3.5271 0.1150 -2.4598 H 0 0 0 0 0 0 -2.9440 2.4027 -1.7332 H 0 0 0 0 0 0 -1.7175 3.3777 -5.7495 H 0 0 0 0 0 0 -2.3224 1.0918 -6.4910 H 0 0 0 0 0 0 -3.4382 5.6253 -4.2510 H 0 0 0 0 0 0 1.8679 6.1956 -0.1306 H 0 0 0 0 0 0 -0.7544 1.3485 1.5390 H 0 0 0 0 0 0 -1.0106 2.8192 0.6087 H 0 0 0 0 0 0 -1.6599 1.2771 0.0354 H 0 0 0 0 0 0 2.0680 -0.3039 -0.4005 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01935777 > 18_S_17_21_20_19 > -40.2692 > 0.000168824 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC01935777-51 $$$$ ZINC01935778 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2363 1.3202 0.1780 C 0 0 0 0 0 0 2.7945 0.8879 0.0195 C 0 0 0 0 0 0 2.0751 0.3788 1.1211 C 0 0 0 0 0 0 0.7404 -0.0431 0.9590 C 0 0 0 0 0 0 0.1183 0.0435 -0.3024 C 0 0 0 0 0 0 0.8303 0.5728 -1.3954 C 0 0 0 0 0 0 2.1663 0.9847 -1.2392 C 0 0 0 0 0 0 -1.2595 -0.3966 -0.4742 C 0 0 0 0 0 0 -2.3800 0.3111 -0.1148 C 0 0 0 0 0 0 -3.8822 -0.4829 -0.4637 S 0 0 0 0 0 0 -3.0249 -1.8615 -1.1342 C 0 0 0 0 0 0 -1.6104 -1.6792 -1.0802 C 0 0 0 0 0 0 -0.8992 -2.7830 -1.6267 C 0 0 0 0 0 0 -1.5376 -3.8988 -2.0406 N 0 0 0 0 0 0 -2.8618 -3.8873 -2.0481 C 0 0 0 0 0 0 -3.6951 -2.9557 -1.5951 N 0 0 0 0 0 0 0.8583 -2.8910 -1.7040 S 0 0 0 0 0 0 1.2022 -2.6950 -3.4806 C 0 0 2 0 0 0 0.7698 -3.5705 -3.9639 H 0 0 0 0 0 0 2.7236 -2.7228 -3.7219 C 0 0 0 0 0 0 0.5390 -1.4911 -4.1791 C 0 0 0 0 0 0 -0.7092 -1.4230 -4.1433 O 0 0 0 0 0 0 4.2890 2.3947 0.3522 H 0 0 0 0 0 0 4.7092 0.8073 1.0155 H 0 0 0 0 0 0 4.8044 1.0881 -0.7235 H 0 0 0 0 0 0 2.5456 0.2959 2.0891 H 0 0 0 0 0 0 0.1959 -0.4479 1.7984 H 0 0 0 0 0 0 0.3620 0.6339 -2.3695 H 0 0 0 0 0 0 2.6996 1.3544 -2.1033 H 0 0 0 0 0 0 -2.3943 1.2938 0.3293 H 0 0 0 0 0 0 -3.3296 -4.7860 -2.4216 H 0 0 0 0 0 0 3.2036 -1.8754 -3.2316 H 0 0 0 0 0 0 3.1666 -3.6386 -3.3346 H 0 0 0 0 0 0 2.9522 -2.6614 -4.7863 H 0 0 0 0 0 0 1.2746 -0.6396 -4.7269 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01935778 > 18_R_17_21_20_19 > -53.7995 > 0.000120456 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC01935778-52 $$$$ ZINC01942460 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.6797 1.4484 -0.2282 C 0 0 0 0 0 0 0.3223 0.0050 -0.0903 C 0 0 0 0 0 0 0.0624 -0.6604 1.0870 C 0 0 0 0 0 0 -0.2584 -2.0643 0.8505 C 0 0 0 0 0 0 -0.6109 -3.1581 1.6857 C 0 0 0 0 0 0 -0.8422 -4.3683 1.1419 N 0 0 0 0 0 0 -0.7447 -4.5248 -0.1717 C 0 0 0 0 0 0 -0.4398 -3.6158 -1.0940 N 0 0 0 0 0 0 -0.2034 -2.3955 -0.5368 C 0 0 0 0 0 0 0.2152 -0.9968 -1.5095 S 0 0 0 0 0 0 -0.7256 -3.0357 3.0179 N 0 0 0 0 0 0 -0.8793 -4.0961 4.0135 C 0 0 0 0 0 0 -0.7322 -3.5462 5.4469 C 0 0 0 0 0 0 -0.7869 -4.6337 6.5265 C 0 0 0 0 0 0 -1.0669 -5.8042 6.1874 O 0 0 0 0 0 0 0.0749 -0.1026 2.4368 C 0 0 0 0 0 0 1.0661 -0.4957 3.3602 C 0 0 0 0 0 0 1.0467 0.0050 4.6760 C 0 0 0 0 0 0 0.0457 0.9139 5.0688 C 0 0 0 0 0 0 -0.9347 1.3232 4.1442 C 0 0 0 0 0 0 -0.9196 0.8155 2.8304 C 0 0 0 0 0 0 1.4168 1.7377 0.5215 H 0 0 0 0 0 0 1.1010 1.6613 -1.2107 H 0 0 0 0 0 0 -0.2004 2.0769 -0.0933 H 0 0 0 0 0 0 -0.9436 -5.5206 -0.5397 H 0 0 0 0 0 0 -0.5504 -2.1138 3.3947 H 0 0 0 0 0 0 -1.8536 -4.5726 3.8965 H 0 0 0 0 0 0 -0.1331 -4.8728 3.8388 H 0 0 0 0 0 0 0.2202 -3.0292 5.5581 H 0 0 0 0 0 0 -1.5187 -2.8241 5.6624 H 0 0 0 0 0 0 1.8266 -1.2076 3.0713 H 0 0 0 0 0 0 1.7889 -0.3240 5.3895 H 0 0 0 0 0 0 0.0239 1.2841 6.0837 H 0 0 0 0 0 0 -1.7083 2.0124 4.4488 H 0 0 0 0 0 0 -1.6851 1.1150 2.1297 H 0 0 0 0 0 0 -0.5432 -4.2580 7.6936 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01942460 > -32.9586 > 7.1471e-05 > 1 > ZINC01942460-53 $$$$ ZINC01945056 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.8136 -1.5024 -1.0207 C 0 0 0 0 0 0 -1.1247 -1.0957 0.2860 C 0 0 0 0 0 0 -0.0814 -0.0471 0.0894 C 0 0 0 0 0 0 -0.1876 1.2986 0.3376 C 0 0 0 0 0 0 1.0081 2.0048 0.0222 C 0 0 0 0 0 0 2.0133 1.2132 -0.4616 C 0 0 0 0 0 0 1.5012 -0.4511 -0.5401 S 0 0 0 0 0 0 3.2723 1.6063 -0.8580 N 0 0 0 0 0 0 3.4709 2.8917 -0.7444 C 0 0 0 0 0 0 2.5372 3.8247 -0.2250 N 0 0 0 0 0 0 1.2847 3.4573 0.1570 C 0 0 0 0 0 0 0.4402 4.2350 0.6066 O 0 0 0 0 0 0 2.9943 5.2200 -0.1439 C 0 0 0 0 0 0 3.1633 5.8842 -1.5013 C 0 0 0 0 0 0 4.3771 6.5281 -1.8219 C 0 0 0 0 0 0 4.5501 7.1230 -3.0870 C 0 0 0 0 0 0 3.5153 7.0876 -4.0463 C 0 0 0 0 0 0 2.2983 6.4527 -3.7157 C 0 0 0 0 0 0 2.1198 5.8557 -2.4517 C 0 0 0 0 0 0 3.7080 7.7179 -5.3999 C 0 0 0 0 0 0 2.7689 7.6672 -6.2256 O 0 0 0 0 0 0 -2.5710 -2.2658 -0.8429 H 0 0 0 0 0 0 -2.3033 -0.6471 -1.4875 H 0 0 0 0 0 0 -1.0949 -1.9049 -1.7353 H 0 0 0 0 0 0 -0.6703 -1.9744 0.7451 H 0 0 0 0 0 0 -1.8730 -0.7386 0.9944 H 0 0 0 0 0 0 -1.0621 1.8021 0.7239 H 0 0 0 0 0 0 4.4153 3.3457 -1.0512 H 0 0 0 0 0 0 2.3082 5.8386 0.4372 H 0 0 0 0 0 0 3.9368 5.2547 0.4046 H 0 0 0 0 0 0 5.1878 6.5704 -1.1104 H 0 0 0 0 0 0 5.4792 7.6139 -3.3410 H 0 0 0 0 0 0 1.5049 6.4319 -4.4497 H 0 0 0 0 0 0 1.1772 5.3807 -2.2238 H 0 0 0 0 0 0 4.8032 8.2682 -5.6543 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01945056 > -1.30682 > 5.62104e-05 > 1 > ZINC01945056-54 $$$$ ZINC01951942 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.3819 -0.5027 -5.9703 C 0 0 0 0 0 0 4.9771 -0.5868 -4.5136 C 0 0 0 0 0 0 5.5733 -1.5401 -3.6633 C 0 0 0 0 0 0 5.1903 -1.6154 -2.3102 C 0 0 0 0 0 0 4.2105 -0.7433 -1.7963 C 0 0 0 0 0 0 3.6112 0.2098 -2.6451 C 0 0 0 0 0 0 3.9947 0.2862 -4.0027 C 0 0 0 0 0 0 2.5799 1.1132 -2.0876 C 0 0 0 0 0 0 2.0228 1.9610 -2.7901 O 0 0 0 0 0 0 2.2636 0.9240 -0.6582 C 0 0 0 0 0 0 2.8901 -0.0395 0.0683 C 0 0 0 0 0 0 3.8677 -0.8485 -0.4706 O 0 0 0 0 0 0 2.6871 -0.2282 1.4724 C 0 0 0 0 0 0 2.8167 -1.4136 2.1386 C 0 0 0 0 0 0 2.4435 -1.1227 3.4824 C 0 0 0 0 0 0 2.1267 0.2097 3.5120 C 0 0 0 0 0 0 2.3060 0.7812 2.2910 O 0 0 0 0 0 0 1.2637 1.7204 -0.1520 O 0 0 0 0 0 0 0.0194 1.0521 0.0985 C 0 0 2 0 0 0 0.1439 -0.0313 0.1482 H 0 0 0 0 0 0 -0.9412 1.3885 -1.0504 C 0 0 0 0 0 0 -0.6183 1.5051 1.4249 C 0 0 0 0 0 0 -0.5677 2.7201 1.7198 O 0 0 0 0 0 0 4.7268 -1.1270 -6.5781 H 0 0 0 0 0 0 5.3117 0.5235 -6.3323 H 0 0 0 0 0 0 6.4091 -0.8397 -6.1109 H 0 0 0 0 0 0 6.3247 -2.2168 -4.0426 H 0 0 0 0 0 0 5.6481 -2.3449 -1.6585 H 0 0 0 0 0 0 3.5287 1.0183 -4.6481 H 0 0 0 0 0 0 3.1048 -2.3609 1.7094 H 0 0 0 0 0 0 2.3787 -1.8033 4.3173 H 0 0 0 0 0 0 1.7513 0.8854 4.2674 H 0 0 0 0 0 0 -1.9211 0.9436 -0.8759 H 0 0 0 0 0 0 -1.0745 2.4678 -1.1289 H 0 0 0 0 0 0 -0.5647 1.0218 -2.0031 H 0 0 0 0 0 0 -1.1954 0.6237 2.1012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01951942 > 19_R_18_22_21_20 > 27.606 > 5.13187e-05 > 1 > 19_R_18_22_21_20 > 19_R_18_22_21_20 > ZINC01951942-55 $$$$ ZINC01957828 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.4158 8.1299 0.0271 C 0 0 0 0 0 0 -1.2181 7.6806 1.3121 S 0 0 0 0 0 0 -1.0046 5.9285 1.1547 C 0 0 0 0 0 0 -2.0536 5.0984 1.5849 C 0 0 0 0 0 0 -1.9374 3.7081 1.4465 C 0 0 0 0 0 0 -0.7764 3.1750 0.8581 C 0 0 0 0 0 0 -0.6734 1.7754 0.6879 C 0 0 0 0 0 0 0.4628 1.2184 0.0715 C 0 0 0 0 0 0 1.4973 2.0593 -0.3714 C 0 0 0 0 0 0 1.3978 3.4468 -0.1790 C 0 0 0 0 0 0 0.2696 4.0464 0.4321 C 0 0 0 0 0 0 0.1377 5.4047 0.6126 N 0 3 0 0 0 0 1.2454 6.3146 0.1953 C 0 0 0 0 0 0 1.0918 6.7197 -1.2854 C 0 0 0 0 0 0 2.3908 7.1773 -1.9647 C 0 0 0 0 0 0 3.5255 5.8099 -2.3277 S 0 0 0 0 0 0 4.0694 5.4855 -1.0037 O 0 0 0 0 0 0 2.6262 4.7803 -2.8653 O 0 0 0 0 0 0 -2.0475 7.8416 -0.9578 H 0 0 0 0 0 0 -3.3715 7.6351 0.1990 H 0 0 0 0 0 0 -2.5804 9.2077 0.0284 H 0 0 0 0 0 0 -2.9399 5.5382 2.0204 H 0 0 0 0 0 0 -2.7397 3.0624 1.7747 H 0 0 0 0 0 0 -1.4649 1.1147 1.0113 H 0 0 0 0 0 0 0.5449 0.1494 -0.0792 H 0 0 0 0 0 0 2.3706 1.6562 -0.8707 H 0 0 0 0 0 0 2.2222 4.0233 -0.5741 H 0 0 0 0 0 0 1.2867 7.1894 0.8412 H 0 0 0 0 0 0 2.1866 5.8256 0.4250 H 0 0 0 0 0 0 0.6752 5.8954 -1.8654 H 0 0 0 0 0 0 0.3622 7.5246 -1.3588 H 0 0 0 0 0 0 2.1810 7.5996 -2.9442 H 0 0 0 0 0 0 2.9622 7.9093 -1.4007 H 0 0 0 0 0 0 4.4641 6.4097 -3.2778 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 34 1 0 0 0 M CHG 2 12 1 34 -1 M END > ZINC01957828 > -76.3245 > 9.61343e-05 > 1 > ZINC01957828-56 $$$$ ZINC01965338 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0879 0.1910 0.3233 C 0 0 0 0 0 0 -0.0280 1.7094 0.1812 C 0 0 0 0 0 0 -1.1503 2.3538 0.3629 N 0 0 0 0 0 0 -1.0122 3.7168 0.2890 C 0 0 0 0 0 0 0.1355 4.4207 0.0690 C 0 0 0 0 0 0 -0.0418 5.8342 0.0673 C 0 0 0 0 0 0 -1.3476 6.2032 0.2841 C 0 0 0 0 0 0 -2.3673 4.7924 0.5006 S 0 0 0 0 0 0 -1.9159 7.5491 0.3634 C 0 0 0 0 0 0 -1.0872 8.6495 0.6789 C 0 0 0 0 0 0 -1.6124 9.9546 0.7521 C 0 0 0 0 0 0 -2.9795 10.1782 0.5057 C 0 0 0 0 0 0 -3.8168 9.0936 0.1856 C 0 0 0 0 0 0 -3.2871 7.7900 0.1143 C 0 0 0 0 0 0 1.3913 3.6549 -0.1443 C 0 0 0 0 0 0 2.4418 4.2717 -0.3444 O 0 0 0 0 0 0 1.2426 2.2936 -0.1622 N 0 0 0 0 0 0 2.4169 1.4041 -0.4187 C 0 0 1 0 0 0 2.0782 0.4288 -0.7534 H 0 0 0 0 0 0 3.3156 1.8202 -1.6110 C 0 0 0 0 0 0 3.1871 1.0961 0.8716 C 0 0 0 0 0 0 2.6465 1.4092 1.9551 O 0 0 0 0 0 0 0.6946 -0.1794 0.9853 H 0 0 0 0 0 0 -1.0361 -0.1097 0.7684 H 0 0 0 0 0 0 -0.0121 -0.2937 -0.6491 H 0 0 0 0 0 0 0.7906 6.5029 -0.0949 H 0 0 0 0 0 0 -0.0370 8.4938 0.8773 H 0 0 0 0 0 0 -0.9632 10.7816 0.9994 H 0 0 0 0 0 0 -3.3841 11.1784 0.5616 H 0 0 0 0 0 0 -4.8666 9.2582 -0.0073 H 0 0 0 0 0 0 -3.9457 6.9736 -0.1412 H 0 0 0 0 0 0 3.9822 2.6425 -1.3524 H 0 0 0 0 0 0 3.9633 0.9908 -1.8970 H 0 0 0 0 0 0 2.7291 2.1027 -2.4837 H 0 0 0 0 0 0 4.2658 0.4797 0.7492 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01965338 > 18_S_17_21_20_19 > -16.3666 > 9.29361e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC01965338-57 $$$$ ZINC01965342 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.1592 4.9348 -0.3124 C 0 0 0 0 0 0 7.6615 4.6514 -0.2403 C 0 0 0 0 0 0 7.2850 3.4060 -0.3640 N 0 0 0 0 0 0 5.9305 3.2301 -0.2118 C 0 0 0 0 0 0 4.9980 4.1836 0.0828 C 0 0 0 0 0 0 3.6677 3.6846 0.1828 C 0 0 0 0 0 0 3.5944 2.3300 -0.0373 C 0 0 0 0 0 0 5.1818 1.6649 -0.3773 S 0 0 0 0 0 0 2.4136 1.4661 -0.0336 C 0 0 0 0 0 0 1.1321 2.0183 -0.2569 C 0 0 0 0 0 0 -0.0185 1.2055 -0.2490 C 0 0 0 0 0 0 0.0975 -0.1767 -0.0127 C 0 0 0 0 0 0 1.3661 -0.7408 0.2159 C 0 0 0 0 0 0 2.5141 0.0760 0.2063 C 0 0 0 0 0 0 5.4696 5.5812 0.2623 C 0 0 0 0 0 0 4.6779 6.4627 0.6143 O 0 0 0 0 0 0 6.8006 5.7667 0.0385 N 0 0 0 0 0 0 7.3266 7.1512 0.0290 C 0 0 0 0 0 0 7.8053 7.5648 -1.3574 C 0 0 0 0 0 0 7.1018 7.2182 -2.3290 O 0 0 0 0 0 0 9.7246 4.0174 -0.1522 H 0 0 0 0 0 0 9.4254 5.3135 -1.2996 H 0 0 0 0 0 0 9.4891 5.6444 0.4429 H 0 0 0 0 0 0 2.8389 4.3382 0.4108 H 0 0 0 0 0 0 1.0270 3.0763 -0.4468 H 0 0 0 0 0 0 -0.9885 1.6461 -0.4268 H 0 0 0 0 0 0 -0.7836 -0.8017 -0.0068 H 0 0 0 0 0 0 1.4625 -1.8006 0.4003 H 0 0 0 0 0 0 3.4766 -0.3762 0.3922 H 0 0 0 0 0 0 6.5826 7.8939 0.3152 H 0 0 0 0 0 0 8.1256 7.2740 0.7575 H 0 0 0 0 0 0 8.9089 8.1440 -1.4154 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01965342 > -34.7535 > 8.84092e-05 > 1 > ZINC01965342-58 $$$$ ZINC01978281 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.5016 7.7936 0.0002 C 0 0 0 0 0 0 6.1303 7.1526 -0.0059 C 0 0 0 0 0 0 5.9396 5.8617 0.5268 C 0 0 0 0 0 0 4.6534 5.2869 0.5405 C 0 0 0 0 0 0 3.5459 5.9903 0.0160 C 0 0 0 0 0 0 3.7483 7.2760 -0.5328 C 0 0 0 0 0 0 5.0304 7.8559 -0.5356 C 0 0 0 0 0 0 2.2101 5.3523 0.0673 C 0 0 0 0 0 0 1.0215 6.0140 0.1423 C 0 0 0 0 0 0 -0.2596 5.2786 0.1235 C 0 0 0 0 0 0 -1.3542 5.8403 0.2140 O 0 0 0 0 0 0 -0.1590 3.8087 -0.0023 C 0 0 0 0 0 0 -1.3128 2.9931 -0.0258 C 0 0 0 0 0 0 -1.1879 1.5949 -0.1436 C 0 0 0 0 0 0 0.0897 1.0104 -0.2381 C 0 0 0 0 0 0 1.2392 1.8243 -0.2145 C 0 0 0 0 0 0 1.1196 3.2235 -0.0964 C 0 0 0 0 0 0 2.2646 3.9813 -0.0788 O 0 0 0 0 0 0 0.9192 7.3728 0.2948 O 0 0 0 0 0 0 1.2918 7.8649 1.5852 C 0 0 0 0 0 0 1.6926 9.3453 1.5389 C 0 0 0 0 0 0 1.8970 9.8720 0.4214 O 0 0 0 0 0 0 7.9558 7.7191 -0.9877 H 0 0 0 0 0 0 7.4242 8.8485 0.2659 H 0 0 0 0 0 0 8.1596 7.3117 0.7233 H 0 0 0 0 0 0 6.7725 5.3137 0.9408 H 0 0 0 0 0 0 4.5177 4.3048 0.9678 H 0 0 0 0 0 0 2.9243 7.8513 -0.9329 H 0 0 0 0 0 0 5.1477 8.8558 -0.9287 H 0 0 0 0 0 0 -2.2933 3.4433 0.0475 H 0 0 0 0 0 0 -2.0721 0.9743 -0.1612 H 0 0 0 0 0 0 0.1893 -0.0612 -0.3288 H 0 0 0 0 0 0 2.2201 1.3782 -0.2877 H 0 0 0 0 0 0 0.4451 7.7544 2.2629 H 0 0 0 0 0 0 2.1242 7.3107 2.0193 H 0 0 0 0 0 0 1.8067 9.9264 2.6409 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01978281 > 36.2125 > 6.18045e-05 > 1 > ZINC01978281-59 $$$$ ZINC01987834 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.2059 -2.7837 8.0482 C 0 0 0 0 0 0 -0.0329 -3.0281 7.0932 C 0 0 0 0 0 0 0.3071 -1.7907 6.2864 C 0 0 0 0 0 0 1.2575 -0.8669 6.7667 C 0 0 0 0 0 0 1.5664 0.2833 6.0149 C 0 0 0 0 0 0 0.9295 0.5214 4.7811 C 0 0 0 0 0 0 -0.0238 -0.3993 4.2995 C 0 0 0 0 0 0 -0.3338 -1.5535 5.0528 C 0 0 0 0 0 0 -0.6821 -0.1317 3.0012 C 0 0 0 0 0 0 -1.5112 -0.9133 2.5279 O 0 0 0 0 0 0 -0.2736 1.1113 2.3187 C 0 0 0 0 0 0 0.6728 1.9232 2.8610 C 0 0 0 0 0 0 1.2589 1.6557 4.0800 O 0 0 0 0 0 0 1.0750 3.1691 2.2793 C 0 0 0 0 0 0 2.2809 3.7814 2.4732 C 0 0 0 0 0 0 2.2461 4.9371 1.6404 C 0 0 0 0 0 0 1.0254 4.9249 1.0190 C 0 0 0 0 0 0 0.2836 3.8605 1.4248 O 0 0 0 0 0 0 -0.8499 1.3442 1.0943 O 0 0 0 0 0 0 0.0118 1.1088 -0.0255 C 0 0 0 0 0 0 -0.2436 2.0868 -1.1814 C 0 0 0 0 0 0 -1.3820 2.5937 -1.2952 O 0 0 0 0 0 0 -2.1028 -2.4944 7.4994 H 0 0 0 0 0 0 -1.4390 -3.6824 8.6191 H 0 0 0 0 0 0 -0.9768 -1.9864 8.7557 H 0 0 0 0 0 0 -0.2722 -3.8454 6.4113 H 0 0 0 0 0 0 0.8465 -3.3461 7.6545 H 0 0 0 0 0 0 1.7511 -1.0349 7.7125 H 0 0 0 0 0 0 2.2944 0.9905 6.3837 H 0 0 0 0 0 0 -1.0676 -2.2544 4.6788 H 0 0 0 0 0 0 3.0835 3.4288 3.1026 H 0 0 0 0 0 0 3.0224 5.6714 1.4886 H 0 0 0 0 0 0 0.5393 5.5478 0.2811 H 0 0 0 0 0 0 -0.1654 0.0983 -0.3925 H 0 0 0 0 0 0 1.0687 1.1653 0.2401 H 0 0 0 0 0 0 0.7174 2.2987 -1.9553 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01987834 > 32.1301 > 6.59968e-05 > 1 > ZINC01987834-60 $$$$ ZINC01993280 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7005 7.8011 -3.5930 C 0 0 0 0 0 0 5.3284 7.0867 -2.3076 C 0 0 0 0 0 0 4.1994 6.2405 -2.2777 C 0 0 0 0 0 0 3.8348 5.5725 -1.0924 C 0 0 0 0 0 0 4.6049 5.7560 0.0758 C 0 0 0 0 0 0 5.7362 6.5992 0.0511 C 0 0 0 0 0 0 6.0991 7.2628 -1.1356 C 0 0 0 0 0 0 7.4922 8.2857 -1.1376 Cl 0 0 0 0 0 0 4.1993 5.0545 1.3124 C 0 0 0 0 0 0 4.8829 5.0864 2.3391 O 0 0 0 0 0 0 2.9691 4.2689 1.2157 C 0 0 0 0 0 0 2.2985 4.1471 0.0490 C 0 0 0 0 0 0 2.7342 4.7482 -1.1125 O 0 0 0 0 0 0 1.0394 3.3870 -0.0643 C 0 0 0 0 0 0 1.0424 2.3607 -1.0357 C 0 0 0 0 0 0 -0.0743 1.5230 -1.2060 C 0 0 0 0 0 0 -1.2101 1.7066 -0.4001 C 0 0 0 0 0 0 -1.2282 2.7371 0.5586 C 0 0 0 0 0 0 -0.1230 3.6035 0.7387 C 0 0 0 0 0 0 -0.2608 4.7193 1.7528 C 0 0 0 0 0 0 0.5023 5.7089 1.7100 O 0 0 0 0 0 0 6.7020 7.5108 -3.9113 H 0 0 0 0 0 0 5.0052 7.5633 -4.3981 H 0 0 0 0 0 0 5.6861 8.8808 -3.4413 H 0 0 0 0 0 0 3.5965 6.0969 -3.1621 H 0 0 0 0 0 0 6.3229 6.7410 0.9473 H 0 0 0 0 0 0 2.5879 3.8148 2.1174 H 0 0 0 0 0 0 1.9194 2.2083 -1.6469 H 0 0 0 0 0 0 -0.0561 0.7390 -1.9476 H 0 0 0 0 0 0 -2.0730 1.0686 -0.5170 H 0 0 0 0 0 0 -2.1109 2.8864 1.1648 H 0 0 0 0 0 0 -1.1650 4.6265 2.6132 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01993280 > 0.862832 > 0.000165052 > 1 > ZINC01993280-61 $$$$ ZINC02005048 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.2596 -2.1267 0.8480 C 0 0 0 0 0 0 -1.1643 -0.6795 0.7167 N 0 0 0 0 0 0 -0.0272 -0.0142 0.4244 C 0 0 0 0 0 0 1.2456 -0.5821 0.2188 C 0 0 0 0 0 0 2.3394 0.2623 -0.0892 C 0 0 0 0 0 0 2.1472 1.6627 -0.1883 C 0 0 0 0 0 0 0.8712 2.2277 0.0225 C 0 0 0 0 0 0 -0.1940 1.3652 0.3294 C 0 0 0 0 0 0 -1.8332 1.8655 0.6253 S 0 0 0 0 0 0 -2.3772 0.1395 0.8369 C 0 0 1 0 0 0 -2.7771 0.0238 1.8449 H 0 0 0 0 0 0 -3.4665 -0.1660 -0.1836 C 0 0 0 0 0 0 -3.1368 -0.5255 -1.5094 C 0 0 0 0 0 0 -4.1521 -0.7973 -2.4467 C 0 0 0 0 0 0 -5.5047 -0.7051 -2.0659 C 0 0 0 0 0 0 -5.8406 -0.3373 -0.7484 C 0 0 0 0 0 0 -4.8238 -0.0661 0.1887 C 0 0 0 0 0 0 3.7282 -0.3341 -0.2936 C 0 0 0 0 0 0 3.8036 -1.0502 -1.6434 C 0 0 0 0 0 0 4.3171 -0.4206 -2.5940 O 0 0 0 0 0 0 -0.5913 -2.4839 1.6320 H 0 0 0 0 0 0 -2.2746 -2.4390 1.0946 H 0 0 0 0 0 0 -0.9749 -2.6083 -0.0888 H 0 0 0 0 0 0 1.3992 -1.6505 0.2691 H 0 0 0 0 0 0 2.9827 2.2999 -0.4394 H 0 0 0 0 0 0 0.7152 3.2920 -0.0569 H 0 0 0 0 0 0 -2.0981 -0.5904 -1.8047 H 0 0 0 0 0 0 -3.8872 -1.0733 -3.4571 H 0 0 0 0 0 0 -6.2822 -0.9118 -2.7864 H 0 0 0 0 0 0 -6.8777 -0.2598 -0.4573 H 0 0 0 0 0 0 -5.0848 0.2229 1.1960 H 0 0 0 0 0 0 4.4943 0.4395 -0.2543 H 0 0 0 0 0 0 3.9478 -1.0482 0.4993 H 0 0 0 0 0 0 3.3786 -2.2262 -1.6877 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02005048 > 10_S_9_2_12_11 > 20.4132 > 5.29543e-05 > 1 > 10_S_9_2_12_11 > 10_S_9_2_12_11 > ZINC02005048-62 $$$$ ZINC02068101 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0421 2.6637 3.0402 C 0 0 0 0 0 0 -3.9519 3.3863 3.8369 C 0 0 0 0 0 0 -4.0527 4.7841 3.7053 C 0 0 0 0 0 0 -3.2441 5.4616 2.7739 C 0 0 0 0 0 0 -2.3342 4.7409 1.9767 C 0 0 0 0 0 0 -2.2219 3.3412 2.1064 C 0 0 0 0 0 0 -1.2869 2.6987 1.2581 N 0 0 0 0 0 0 -0.7960 1.4502 1.2692 C 0 0 0 0 0 0 -1.1305 0.5605 2.0551 O 0 0 0 0 0 0 0.2356 1.1875 0.1665 C 0 0 2 0 0 0 -0.2817 1.3756 -0.7766 H 0 0 0 0 0 0 0.8805 -0.2242 0.1168 C 0 0 1 0 0 0 0.2300 -1.0280 0.4636 H 0 0 0 0 0 0 1.4404 -0.4508 -1.3002 C 0 0 0 0 0 0 2.6367 0.5200 -1.3473 C 0 0 0 0 0 0 2.6512 1.1304 0.0735 C 0 0 2 0 0 0 3.6157 1.5485 0.3630 H 0 0 0 0 0 0 2.1759 -0.0562 0.9125 C 0 0 0 0 0 0 1.4750 2.1069 0.3169 C 0 0 1 0 0 0 1.5585 2.4820 1.3384 H 0 0 0 0 0 0 1.3882 3.3574 -0.5687 C 0 0 0 0 0 0 0.2766 3.9385 -0.5740 O 0 0 0 0 0 0 -5.1694 5.6645 4.6829 Cl 0 0 0 0 0 0 -2.9910 1.5922 3.1572 H 0 0 0 0 0 0 -4.5735 2.8650 4.5488 H 0 0 0 0 0 0 -3.3188 6.5332 2.6682 H 0 0 0 0 0 0 -1.7129 5.2640 1.2607 H 0 0 0 0 0 0 -0.8149 3.2899 0.5530 H 0 0 0 0 0 0 1.7763 -1.4806 -1.4248 H 0 0 0 0 0 0 0.7073 -0.2425 -2.0804 H 0 0 0 0 0 0 3.5633 -0.0183 -1.5463 H 0 0 0 0 0 0 2.5271 1.2786 -2.1235 H 0 0 0 0 0 0 2.0062 0.1910 1.9622 H 0 0 0 0 0 0 2.8378 -0.9216 0.8543 H 0 0 0 0 0 0 2.4143 3.7425 -1.1651 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02068101 > 10_R_8_19_12_11 > 12_S_10_18_14_13 > 16_R_19_18_15_17 > 19_R_21_10_16_20 > 15.1373 > 8.5663e-05 > 1 > 10_R_8_19_12_11 > 12_S_10_18_14_13 > 16_R_19_18_15_17 > 19_R_21_10_16_20 > 10_R_8_19_12_11 > 12_S_10_18_14_13 > 16_R_19_18_15_17 > 19_R_21_10_16_20 > ZINC02068101-63 $$$$ ZINC02115688 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4279 2.0751 -0.6607 C 0 0 0 0 0 0 3.2427 2.8351 -0.5154 O 0 0 0 0 0 0 3.0710 3.9444 -1.2384 C 0 0 0 0 0 0 3.9611 4.4966 -1.8918 O 0 0 0 0 0 0 1.7102 4.4823 -1.1224 C 0 0 0 0 0 0 0.5015 3.8955 -0.8084 C 0 0 0 0 0 0 -0.5942 4.8159 -0.7793 C 0 0 0 0 0 0 -0.2078 6.0979 -1.0718 C 0 0 0 0 0 0 1.5034 6.1962 -1.4019 S 0 0 0 0 0 0 0.3542 2.4970 -0.6015 N 0 0 0 0 0 0 -0.5797 1.8399 0.1029 C 0 0 0 0 0 0 -1.5412 2.3730 0.6637 O 0 0 0 0 0 0 -0.3900 0.3194 0.1333 C 0 0 2 0 0 0 -0.5369 -0.0184 -0.8952 H 0 0 0 0 0 0 -1.3340 -0.5262 1.0342 C 0 0 1 0 0 0 -2.3703 -0.5955 0.7038 H 0 0 0 0 0 0 -0.5516 -1.8490 1.0083 C 0 0 0 0 0 0 0.7001 -1.2378 1.6541 C 0 0 1 0 0 0 1.5056 -1.9400 1.8735 H 0 0 0 0 0 0 1.0300 -0.0919 0.6551 C 0 0 1 0 0 0 1.5290 0.7208 1.1856 H 0 0 0 0 0 0 1.9496 -0.4637 -0.5137 C 0 0 0 0 0 0 1.9270 0.3255 -1.4865 O 0 0 0 0 0 0 0.0602 -0.5844 2.8628 C 0 0 0 0 0 0 -1.1449 -0.1473 2.4907 C 0 0 0 0 0 0 4.5180 1.6999 -1.6809 H 0 0 0 0 0 0 5.3102 2.6700 -0.4234 H 0 0 0 0 0 0 4.4000 1.2162 0.0099 H 0 0 0 0 0 0 -1.6091 4.5156 -0.5624 H 0 0 0 0 0 0 -0.8223 6.9828 -1.1231 H 0 0 0 0 0 0 1.0876 1.8767 -0.9709 H 0 0 0 0 0 0 -1.0065 -2.6308 1.6189 H 0 0 0 0 0 0 -0.3739 -2.2467 0.0066 H 0 0 0 0 0 0 0.5483 -0.4516 3.8164 H 0 0 0 0 0 0 -1.8554 0.4205 3.0723 H 0 0 0 0 0 0 2.6984 -1.4555 -0.3995 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02115688 > 13_R_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > 30.7937 > 0.000104045 > 1 > 13_R_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > 13_R_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > ZINC02115688-64 $$$$ ZINC02127507 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.6987 3.8716 1.0702 C 0 0 0 0 0 0 -3.7817 3.6055 0.2138 C 0 0 0 0 0 0 -3.6667 2.5962 -0.7596 C 0 0 0 0 0 0 -2.4774 1.8503 -0.8811 C 0 0 0 0 0 0 -1.3800 2.1063 -0.0202 C 0 0 0 0 0 0 -1.5100 3.1264 0.9495 C 0 0 0 0 0 0 -0.1132 1.3561 -0.0965 C 0 0 0 0 0 0 1.1093 2.0414 -0.2732 C 0 0 0 0 0 0 2.3316 1.3433 -0.3098 C 0 0 0 0 0 0 2.3510 -0.0592 -0.1734 C 0 0 0 0 0 0 1.1371 -0.7535 0.0008 C 0 0 0 0 0 0 -0.0821 -0.0493 0.0422 C 0 0 0 0 0 0 3.6743 -0.8170 -0.1804 C 0 0 0 0 0 0 4.3656 -0.9307 -1.5463 C 0 0 0 0 0 0 3.8237 -0.5257 -2.5836 O 0 0 0 0 0 0 5.7706 -1.6033 -1.5047 C 0 0 0 0 0 0 6.0104 -2.3065 -0.4934 O 0 0 0 0 0 0 -2.3897 0.4376 -2.3262 Br 0 0 0 0 0 0 -2.7765 4.6453 1.8205 H 0 0 0 0 0 0 -4.6961 4.1741 0.3000 H 0 0 0 0 0 0 -4.4910 2.3894 -1.4256 H 0 0 0 0 0 0 -0.6839 3.3331 1.6148 H 0 0 0 0 0 0 1.1145 3.1152 -0.3864 H 0 0 0 0 0 0 3.2573 1.8822 -0.4534 H 0 0 0 0 0 0 1.1401 -1.8289 0.1036 H 0 0 0 0 0 0 -1.0022 -0.5974 0.1806 H 0 0 0 0 0 0 4.3709 -0.3344 0.5043 H 0 0 0 0 0 0 3.5254 -1.8279 0.1978 H 0 0 0 0 0 0 6.5500 -1.3619 -2.4556 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02127507 > 61.1105 > 0.000105715 > 1 > ZINC02127507-65 $$$$ ZINC02127773 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.3334 3.3753 8.8221 C 0 0 0 0 0 0 -4.6373 4.0174 8.8123 S 0 0 0 0 0 0 -3.8791 3.5560 7.2817 C 0 0 0 0 0 0 -2.6069 4.0712 6.9725 C 0 0 0 0 0 0 -1.9770 3.7244 5.7613 C 0 0 0 0 0 0 -2.6040 2.8556 4.8406 C 0 0 0 0 0 0 -3.8803 2.3433 5.1638 C 0 0 0 0 0 0 -4.5168 2.6876 6.3724 C 0 0 0 0 0 0 -1.9450 2.4924 3.5721 C 0 0 0 0 0 0 -1.9709 1.1613 3.0983 C 0 0 0 0 0 0 -1.3488 0.8122 1.8842 C 0 0 0 0 0 0 -0.6909 1.7945 1.1179 C 0 0 0 0 0 0 -0.6555 3.1246 1.5808 C 0 0 0 0 0 0 -1.2773 3.4674 2.7972 C 0 0 0 0 0 0 -0.0099 1.4184 -0.1925 C 0 0 0 0 0 0 -0.9344 1.3714 -1.4170 C 0 0 0 0 0 0 -2.1254 1.7033 -1.3414 O 0 0 0 0 0 0 -0.2451 0.8995 -2.7326 C 0 0 0 0 0 0 1.0091 0.9399 -2.7377 O 0 0 0 0 0 0 -6.8922 3.7569 7.9673 H 0 0 0 0 0 0 -6.3324 2.2858 8.7884 H 0 0 0 0 0 0 -6.8442 3.6879 9.7327 H 0 0 0 0 0 0 -2.1116 4.7346 7.6658 H 0 0 0 0 0 0 -0.9975 4.1231 5.5415 H 0 0 0 0 0 0 -4.3834 1.6856 4.4699 H 0 0 0 0 0 0 -5.4910 2.2760 6.5803 H 0 0 0 0 0 0 -2.4697 0.3929 3.6695 H 0 0 0 0 0 0 -1.3849 -0.2092 1.5333 H 0 0 0 0 0 0 -0.1598 3.8856 0.9955 H 0 0 0 0 0 0 -1.2523 4.4953 3.1260 H 0 0 0 0 0 0 0.4619 0.4413 -0.0936 H 0 0 0 0 0 0 0.7913 2.1245 -0.4085 H 0 0 0 0 0 0 -0.9889 0.4979 -3.6574 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02127773 > 50.8424 > 6.6198e-05 > 1 > ZINC02127773-66 $$$$ ZINC02127815 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.2686 4.1637 10.0657 C 0 0 0 0 0 0 -5.8621 3.5729 8.7146 C 0 0 0 0 0 0 -4.5602 4.0413 8.3959 O 0 0 0 0 0 0 -3.9945 3.6349 7.2066 C 0 0 0 0 0 0 -2.7090 4.1256 6.9095 C 0 0 0 0 0 0 -2.0561 3.7629 5.7156 C 0 0 0 0 0 0 -2.6722 2.8966 4.7870 C 0 0 0 0 0 0 -3.9610 2.4051 5.0868 C 0 0 0 0 0 0 -4.6190 2.7663 6.2788 C 0 0 0 0 0 0 -1.9897 2.5152 3.5361 C 0 0 0 0 0 0 -2.0257 1.1818 3.0694 C 0 0 0 0 0 0 -1.3796 0.8152 1.8730 C 0 0 0 0 0 0 -0.6871 1.7818 1.1174 C 0 0 0 0 0 0 -0.6421 3.1142 1.5729 C 0 0 0 0 0 0 -1.2881 3.4745 2.7717 C 0 0 0 0 0 0 0.0220 1.3862 -0.1723 C 0 0 0 0 0 0 -0.8698 1.3460 -1.4210 C 0 0 0 0 0 0 -2.0572 1.6960 -1.3795 O 0 0 0 0 0 0 -0.1524 0.8563 -2.7151 C 0 0 0 0 0 0 1.1020 0.8741 -2.6853 O 0 0 0 0 0 0 -5.5728 3.8599 10.8480 H 0 0 0 0 0 0 -6.2751 5.2531 10.0273 H 0 0 0 0 0 0 -7.2656 3.8309 10.3537 H 0 0 0 0 0 0 -6.5760 3.8818 7.9493 H 0 0 0 0 0 0 -5.8711 2.4833 8.7729 H 0 0 0 0 0 0 -2.2179 4.7876 7.6069 H 0 0 0 0 0 0 -1.0670 4.1480 5.5158 H 0 0 0 0 0 0 -4.4585 1.7500 4.3865 H 0 0 0 0 0 0 -5.6041 2.3632 6.4530 H 0 0 0 0 0 0 -2.5504 0.4253 3.6331 H 0 0 0 0 0 0 -1.4233 -0.2078 1.5278 H 0 0 0 0 0 0 -0.1199 3.8636 0.9958 H 0 0 0 0 0 0 -1.2548 4.5039 3.0953 H 0 0 0 0 0 0 0.4750 0.4023 -0.0547 H 0 0 0 0 0 0 0.8401 2.0778 -0.3710 H 0 0 0 0 0 0 -0.8770 0.4644 -3.6592 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02127815 > 52.5552 > 0.000110083 > 1 > ZINC02127815-67 $$$$ ZINC02135479 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.4800 0.2493 -1.1966 C 0 0 0 0 0 0 5.0447 0.7744 -1.1095 C 0 0 0 0 0 0 3.8407 -0.5291 -1.4958 S 0 0 0 0 0 0 2.2747 0.1927 -1.1263 C 0 0 0 0 0 0 1.3329 -0.5341 -0.3740 C 0 0 0 0 0 0 0.1089 0.0642 -0.0125 C 0 0 0 0 0 0 -0.1872 1.3872 -0.4053 C 0 0 0 0 0 0 0.7417 2.0820 -1.2080 C 0 0 0 0 0 0 1.9716 1.4975 -1.5571 C 0 0 0 0 0 0 -1.4239 2.0465 0.0427 C 0 0 0 0 0 0 -2.6612 1.6328 -0.4953 C 0 0 0 0 0 0 -3.8648 2.2445 -0.0965 C 0 0 0 0 0 0 -3.8424 3.2822 0.8525 C 0 0 0 0 0 0 -2.6170 3.7004 1.4030 C 0 0 0 0 0 0 -1.4080 3.0894 1.0065 C 0 0 0 0 0 0 -0.1006 3.5500 1.6527 C 0 0 0 0 0 0 0.6246 4.6656 0.8928 C 0 0 0 0 0 0 0.0020 5.5261 0.2561 O 0 0 0 0 0 0 2.1710 4.6379 1.0245 C 0 0 0 0 0 0 2.6142 4.5117 2.1907 O 0 0 0 0 0 0 6.7036 -0.1148 -2.1992 H 0 0 0 0 0 0 7.1933 1.0385 -0.9583 H 0 0 0 0 0 0 6.6393 -0.5693 -0.4948 H 0 0 0 0 0 0 4.9112 1.6104 -1.7965 H 0 0 0 0 0 0 4.8415 1.1574 -0.1078 H 0 0 0 0 0 0 1.5656 -1.5349 -0.0435 H 0 0 0 0 0 0 -0.5935 -0.4802 0.6004 H 0 0 0 0 0 0 0.5390 3.0983 -1.5168 H 0 0 0 0 0 0 2.6828 2.0778 -2.1255 H 0 0 0 0 0 0 -2.6812 0.8424 -1.2310 H 0 0 0 0 0 0 -4.8021 1.9220 -0.5244 H 0 0 0 0 0 0 -4.7610 3.7613 1.1569 H 0 0 0 0 0 0 -2.5997 4.5012 2.1280 H 0 0 0 0 0 0 -0.2915 3.9106 2.6619 H 0 0 0 0 0 0 0.5813 2.7059 1.7575 H 0 0 0 0 0 0 2.8298 4.6729 -0.0419 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02135479 > 46.7215 > 9.01816e-05 > 1 > ZINC02135479-68 $$$$ ZINC02135657 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0176 5.6037 -0.8037 C 0 0 0 0 0 0 1.2227 6.2923 -0.5749 C 0 0 0 0 0 0 2.4002 5.5753 -0.2784 C 0 0 0 0 0 0 2.3532 4.1652 -0.2053 C 0 0 0 0 0 0 1.1475 3.4579 -0.4245 C 0 0 0 0 0 0 -0.0171 4.1981 -0.7262 C 0 0 0 0 0 0 1.0991 1.9834 -0.3402 C 0 0 0 0 0 0 2.1339 1.1931 -0.8895 C 0 0 0 0 0 0 2.0859 -0.2130 -0.8158 C 0 0 0 0 0 0 1.0016 -0.8488 -0.1831 C 0 0 0 0 0 0 -0.0398 -0.0825 0.3739 C 0 0 0 0 0 0 0.0154 1.3251 0.2886 C 0 0 0 0 0 0 -1.1944 -0.7630 1.0929 C 0 0 0 0 0 0 -1.8946 -2.1161 0.1020 S 0 5 0 0 0 0 3.7040 6.3166 0.0121 C 0 0 0 0 0 0 4.2786 7.1492 -1.1450 C 0 0 0 0 0 0 3.8464 7.0421 -2.3006 O 0 0 0 0 0 0 5.4469 8.1032 -0.7460 C 0 0 0 0 0 0 6.0646 7.8083 0.3057 O 0 0 0 0 0 0 -0.8806 6.1528 -1.0415 H 0 0 0 0 0 0 1.2484 7.3709 -0.6370 H 0 0 0 0 0 0 3.2516 3.6171 0.0375 H 0 0 0 0 0 0 -0.9460 3.6781 -0.9102 H 0 0 0 0 0 0 2.9655 1.6685 -1.3869 H 0 0 0 0 0 0 2.8745 -0.8076 -1.2493 H 0 0 0 0 0 0 0.9468 -1.9267 -0.1285 H 0 0 0 0 0 0 -0.7835 1.9052 0.7234 H 0 0 0 0 0 0 -0.8398 -1.1588 2.0447 H 0 0 0 0 0 0 -1.9842 -0.0449 1.3145 H 0 0 0 0 0 0 3.5499 6.9857 0.8581 H 0 0 0 0 0 0 4.4741 5.6100 0.3188 H 0 0 0 0 0 0 5.6532 9.0974 -1.4818 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 2 14 -1 32 -1 M END > ZINC02135657 > 71.5203 > 0.000109718 > 1 > ZINC02135657-69 $$$$ ZINC02135817 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.7644 6.6585 0.1191 C 0 0 0 0 0 0 -0.0514 6.0937 -0.0697 S 0 0 0 0 0 0 -0.0655 4.3269 -0.0088 C 0 0 0 0 0 0 1.0006 3.6151 -0.5877 C 0 0 0 0 0 0 1.0117 2.2069 -0.5547 C 0 0 0 0 0 0 -0.0372 1.4862 0.0597 C 0 0 0 0 0 0 -1.0992 2.2149 0.6414 C 0 0 0 0 0 0 -1.1172 3.6231 0.6108 C 0 0 0 0 0 0 -0.0260 0.0106 0.0940 C 0 0 0 0 0 0 1.1708 -0.7012 0.3366 C 0 0 0 0 0 0 1.1818 -2.1093 0.3694 C 0 0 0 0 0 0 -0.0094 -2.8280 0.1621 C 0 0 0 0 0 0 -1.2126 -2.1370 -0.0815 C 0 0 0 0 0 0 -1.2139 -0.7269 -0.1138 C 0 0 0 0 0 0 -2.5106 -2.9077 -0.2904 C 0 0 0 0 0 0 -2.8043 -3.3117 -1.7417 C 0 0 0 0 0 0 -2.0555 -2.9786 -2.6702 O 0 0 0 0 0 0 -4.1110 -4.1397 -1.9316 C 0 0 0 0 0 0 -4.9293 -4.0954 -0.9812 O 0 0 0 0 0 0 -1.8223 7.7342 -0.0463 H 0 0 0 0 0 0 -2.4111 6.1634 -0.6059 H 0 0 0 0 0 0 -2.1328 6.4487 1.1231 H 0 0 0 0 0 0 1.8082 4.1490 -1.0661 H 0 0 0 0 0 0 1.8289 1.6751 -1.0192 H 0 0 0 0 0 0 -1.9091 1.6881 1.1246 H 0 0 0 0 0 0 -1.9409 4.1446 1.0712 H 0 0 0 0 0 0 2.0926 -0.1654 0.5053 H 0 0 0 0 0 0 2.1042 -2.6400 0.5516 H 0 0 0 0 0 0 -0.0007 -3.9085 0.1805 H 0 0 0 0 0 0 -2.1404 -0.2102 -0.3179 H 0 0 0 0 0 0 -2.5017 -3.8153 0.3121 H 0 0 0 0 0 0 -3.3514 -2.3129 0.0654 H 0 0 0 0 0 0 -4.2259 -4.7947 -2.9934 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02135817 > 51.4504 > 0.00011665 > 1 > ZINC02135817-70 $$$$ ZINC02136527 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9849 -3.7445 -1.5006 C 0 0 0 0 0 0 -1.2466 -4.5770 -0.3996 C 0 0 0 0 0 0 -1.2996 -4.0272 0.8946 C 0 0 0 0 0 0 -1.0890 -2.6481 1.1194 C 0 0 0 0 0 0 -0.8196 -1.8123 -0.0004 C 0 0 0 0 0 0 -0.7777 -2.3688 -1.2988 C 0 0 0 0 0 0 -0.6187 -0.3029 0.1341 C 0 0 0 0 0 0 0.7907 0.1680 -0.2504 C 0 0 0 0 0 0 1.7800 -0.2029 0.3954 O 0 0 0 0 0 0 0.8813 1.1061 -1.4940 C 0 0 0 0 0 0 0.1411 0.8160 -2.4654 O 0 0 0 0 0 0 -1.1706 -2.1603 2.5106 C 0 0 0 0 0 0 -0.0688 -1.5338 3.1331 C 0 0 0 0 0 0 -0.1443 -1.1142 4.4761 C 0 0 0 0 0 0 -1.3253 -1.3208 5.2145 C 0 0 0 0 0 0 -2.4351 -1.9431 4.6124 C 0 0 0 0 0 0 -2.3488 -2.3597 3.2671 C 0 0 0 0 0 0 -3.7199 -2.1403 5.4002 C 0 0 0 0 0 0 -3.4232 -3.1021 6.9127 S 0 5 0 0 0 0 -0.9433 -4.1526 -2.4991 H 0 0 0 0 0 0 -1.4080 -5.6344 -0.5426 H 0 0 0 0 0 0 -1.5019 -4.6705 1.7392 H 0 0 0 0 0 0 -0.5825 -1.7261 -2.1482 H 0 0 0 0 0 0 -0.8307 0.0363 1.1454 H 0 0 0 0 0 0 -1.3409 0.1980 -0.5103 H 0 0 0 0 0 0 0.8454 -1.3849 2.5769 H 0 0 0 0 0 0 0.7064 -0.6436 4.9435 H 0 0 0 0 0 0 -1.3914 -1.0218 6.2505 H 0 0 0 0 0 0 -3.1977 -2.8443 2.8104 H 0 0 0 0 0 0 -4.1307 -1.1660 5.6656 H 0 0 0 0 0 0 -4.4679 -2.6520 4.7943 H 0 0 0 0 0 0 1.6640 2.0829 -1.4147 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 2 19 -1 32 -1 M END > ZINC02136527 > 75.4319 > 4.17248e-05 > 1 > ZINC02136527-71 $$$$ ZINC02136642 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0965 -0.5435 -1.1727 C 0 0 0 0 0 0 4.8700 0.3708 -1.1662 C 0 0 0 0 0 0 3.7268 -0.4158 -0.8618 O 0 0 0 0 0 0 2.5276 0.2392 -0.6827 C 0 0 0 0 0 0 1.4564 -0.5118 -0.1612 C 0 0 0 0 0 0 0.2029 0.0868 0.0726 C 0 0 0 0 0 0 -0.0108 1.4501 -0.2183 C 0 0 0 0 0 0 1.0530 2.1934 -0.7704 C 0 0 0 0 0 0 2.3116 1.6042 -0.9914 C 0 0 0 0 0 0 -1.3191 2.0752 0.0459 C 0 0 0 0 0 0 -2.4507 1.6028 -0.6546 C 0 0 0 0 0 0 -3.7247 2.1623 -0.4421 C 0 0 0 0 0 0 -3.8838 3.2081 0.4837 C 0 0 0 0 0 0 -2.7685 3.6861 1.1948 C 0 0 0 0 0 0 -1.4885 3.1290 0.9838 C 0 0 0 0 0 0 -0.3161 3.6659 1.8051 C 0 0 0 0 0 0 0.3736 4.8992 1.2104 C 0 0 0 0 0 0 -0.1339 5.5488 0.2858 O 0 0 0 0 0 0 1.7243 5.2648 1.8800 C 0 0 0 0 0 0 1.7458 5.1981 3.1322 O 0 0 0 0 0 0 6.2325 -1.0148 -0.1992 H 0 0 0 0 0 0 5.9907 -1.3319 -1.9176 H 0 0 0 0 0 0 7.0002 0.0207 -1.4024 H 0 0 0 0 0 0 4.7579 0.8409 -2.1443 H 0 0 0 0 0 0 5.0027 1.1581 -0.4218 H 0 0 0 0 0 0 1.6059 -1.5535 0.0784 H 0 0 0 0 0 0 -0.5994 -0.5003 0.4937 H 0 0 0 0 0 0 0.9121 3.2379 -1.0119 H 0 0 0 0 0 0 3.0934 2.2324 -1.3901 H 0 0 0 0 0 0 -2.3336 0.8050 -1.3730 H 0 0 0 0 0 0 -4.5761 1.7930 -0.9937 H 0 0 0 0 0 0 -4.8563 3.6478 0.6476 H 0 0 0 0 0 0 -2.8898 4.4938 1.9024 H 0 0 0 0 0 0 -0.6606 3.9347 2.8029 H 0 0 0 0 0 0 0.4370 2.8914 1.9466 H 0 0 0 0 0 0 2.6787 5.5374 1.1146 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02136642 > 50.4938 > 8.08835e-05 > 1 > ZINC02136642-72 $$$$ ZINC02243719 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.3129 7.4914 -0.9928 C 0 0 0 0 0 0 7.1272 7.1185 0.2650 C 0 0 2 0 0 0 6.4620 6.9214 1.1049 H 0 0 0 0 0 0 8.0066 8.2981 0.7338 C 0 0 0 0 0 0 8.8277 8.0694 1.6495 O 0 0 0 0 0 0 7.9435 5.9756 -0.0140 O 0 0 0 0 0 0 7.3974 4.7103 0.0132 C 0 0 0 0 0 0 8.2767 3.6442 -0.2606 C 0 0 0 0 0 0 7.8220 2.3116 -0.2645 C 0 0 0 0 0 0 6.4709 2.0272 0.0147 C 0 0 0 0 0 0 5.5798 3.0849 0.2852 C 0 0 0 0 0 0 6.0385 4.4170 0.2893 C 0 0 0 0 0 0 6.0205 0.7321 -0.0102 O 0 0 0 0 0 0 6.0051 0.0277 1.1364 C 0 0 0 0 0 0 6.3772 0.4338 2.3630 N 0 0 0 0 0 0 6.1556 -0.6764 3.1436 C 0 0 0 0 0 0 6.3392 -0.9216 4.5209 C 0 0 0 0 0 0 6.0179 -2.1890 5.0607 C 0 0 0 0 0 0 5.5127 -3.2173 4.2328 C 0 0 0 0 0 0 5.3234 -2.9889 2.8555 C 0 0 0 0 0 0 5.6492 -1.7233 2.3418 C 0 0 0 0 0 0 5.5530 -1.2628 1.0435 O 0 0 0 0 0 0 5.1268 -4.7549 4.9086 Cl 0 0 0 0 0 0 5.6863 6.6718 -1.3359 H 0 0 0 0 0 0 5.6680 8.3476 -0.7941 H 0 0 0 0 0 0 6.9821 7.7675 -1.8076 H 0 0 0 0 0 0 9.3141 3.8638 -0.4665 H 0 0 0 0 0 0 8.5137 1.5111 -0.4775 H 0 0 0 0 0 0 4.5418 2.8775 0.4957 H 0 0 0 0 0 0 5.3275 5.1986 0.5044 H 0 0 0 0 0 0 6.7258 -0.1308 5.1462 H 0 0 0 0 0 0 6.1587 -2.3771 6.1160 H 0 0 0 0 0 0 4.9390 -3.7627 2.2105 H 0 0 0 0 0 0 7.8257 9.4205 0.2065 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 M CHG 1 34 -1 M END > ZINC02243719 > 2_R_6_4_1_3 > 13.4619 > 0.000113668 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC02243719-73 $$$$ ZINC02294252 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6893 11.6115 -4.5116 C 0 0 0 0 0 0 1.0786 11.8869 -2.8294 S 0 0 0 0 0 0 1.6028 10.3226 -2.0693 C 0 0 0 0 0 0 1.2357 10.1693 -0.5886 C 0 0 0 0 0 0 1.7655 8.8531 0.0089 C 0 0 1 0 0 0 2.8420 8.7629 -0.1414 H 0 0 0 0 0 0 1.4756 8.7431 1.5081 C 0 0 0 0 0 0 0.5162 7.9929 1.8195 O 0 0 0 0 0 0 1.0486 7.7170 -0.5359 N 0 0 0 0 0 0 1.6768 6.5692 -0.7986 C 0 0 0 0 0 0 1.2196 5.3399 -0.3261 C 0 0 0 0 0 0 1.9288 4.1653 -0.6718 C 0 0 0 0 0 0 1.2137 3.0766 -0.0205 C 0 0 0 0 0 0 1.3438 1.6723 0.0777 C 0 0 0 0 0 0 0.4234 0.9110 0.8321 C 0 0 0 0 0 0 -0.6468 1.5409 1.5038 C 0 0 0 0 0 0 -0.8040 2.9384 1.4231 C 0 0 0 0 0 0 0.1200 3.6778 0.6678 C 0 0 0 0 0 0 0.1307 5.0415 0.4670 O 0 0 0 0 0 0 3.0141 4.1950 -1.4533 N 0 0 0 0 0 0 3.3463 5.4276 -1.8539 C 0 0 0 0 0 0 2.7525 6.5908 -1.6049 N 0 0 0 0 0 0 1.4607 12.4718 -5.1403 H 0 0 0 0 0 0 2.7692 11.4634 -4.5040 H 0 0 0 0 0 0 1.2195 10.7289 -4.9460 H 0 0 0 0 0 0 2.6833 10.2292 -2.1807 H 0 0 0 0 0 0 1.1624 9.5013 -2.6354 H 0 0 0 0 0 0 0.1551 10.2353 -0.4554 H 0 0 0 0 0 0 1.6613 11.0028 -0.0277 H 0 0 0 0 0 0 0.5049 7.5573 0.3440 H 0 0 0 0 0 0 2.1643 1.1907 -0.4331 H 0 0 0 0 0 0 0.5422 -0.1606 0.8979 H 0 0 0 0 0 0 -1.3450 0.9547 2.0829 H 0 0 0 0 0 0 -1.6124 3.4431 1.9319 H 0 0 0 0 0 0 4.2136 5.4824 -2.4948 H 0 0 0 0 0 0 2.2250 9.3526 2.2918 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02294252 > 5_S_9_7_4_6 > -123.078 > 9.57397e-05 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC02294252-74 $$$$ ZINC02294253 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.6473 -4.8483 4.4773 C 0 0 0 0 0 0 6.2717 -4.5888 2.7976 S 0 0 0 0 0 0 4.7861 -3.8658 2.0428 C 0 0 0 0 0 0 4.9334 -3.4833 0.5654 C 0 0 0 0 0 0 3.6214 -2.9389 -0.0282 C 0 0 2 0 0 0 2.8053 -3.6480 0.1155 H 0 0 0 0 0 0 3.7459 -2.6417 -1.5249 C 0 0 0 0 0 0 3.8785 -1.4284 -1.8258 O 0 0 0 0 0 0 3.3080 -1.6372 0.5276 N 0 0 0 0 0 0 2.0474 -1.2882 0.7925 C 0 0 0 0 0 0 1.4866 -0.0986 0.3299 C 0 0 0 0 0 0 0.1503 0.2105 0.6774 C 0 0 0 0 0 0 -0.1298 1.4879 0.0368 C 0 0 0 0 0 0 -1.2262 2.3758 -0.0544 C 0 0 0 0 0 0 -1.1284 3.5727 -0.7986 C 0 0 0 0 0 0 0.0700 3.9051 -1.4668 C 0 0 0 0 0 0 1.1804 3.0416 -1.3928 C 0 0 0 0 0 0 1.0645 1.8574 -0.6476 C 0 0 0 0 0 0 2.0335 0.8961 -0.4544 O 0 0 0 0 0 0 -0.5865 -0.5941 1.4516 N 0 0 0 0 0 0 0.0640 -1.6957 1.8432 C 0 0 0 0 0 0 1.3116 -2.0803 1.5917 N 0 0 0 0 0 0 5.3429 -3.8995 4.9196 H 0 0 0 0 0 0 4.7874 -5.5181 4.4635 H 0 0 0 0 0 0 6.4225 -5.2905 5.1027 H 0 0 0 0 0 0 4.5050 -2.9821 2.6163 H 0 0 0 0 0 0 3.9650 -4.5753 2.1477 H 0 0 0 0 0 0 5.2335 -4.3651 -0.0029 H 0 0 0 0 0 0 5.7350 -2.7545 0.4389 H 0 0 0 0 0 0 3.5736 -1.1289 -0.3479 H 0 0 0 0 0 0 -2.1441 2.1201 0.4536 H 0 0 0 0 0 0 -1.9787 4.2362 -0.8591 H 0 0 0 0 0 0 0.1380 4.8192 -2.0380 H 0 0 0 0 0 0 2.1064 3.2725 -1.8991 H 0 0 0 0 0 0 -0.5025 -2.3605 2.4781 H 0 0 0 0 0 0 3.6597 -3.5971 -2.3168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02294253 > 5_R_9_7_4_6 > -123.078 > 9.8398e-05 > 1 > 5_R_9_7_4_6 > 5_R_9_7_4_6 > ZINC02294253-75 $$$$ ZINC02367177 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.9748 6.5866 -0.0231 C 0 0 0 0 0 0 2.7930 5.7118 -1.2483 C 0 0 0 0 0 0 2.8698 6.2120 -2.4923 C 0 0 0 0 0 0 2.5200 4.2388 -0.9870 C 0 0 0 0 0 0 3.6690 3.5254 -0.2262 C 0 0 2 0 0 0 3.7317 3.9186 0.7899 H 0 0 0 0 0 0 5.0540 3.6181 -0.8919 C 0 0 1 0 0 0 5.0627 3.4140 -2.4060 C 0 0 0 0 0 0 6.3090 3.6435 -2.7904 C 0 0 0 0 0 0 7.0650 3.9056 -1.5139 C 0 0 1 0 0 0 7.9865 4.4728 -1.6526 H 0 0 0 0 0 0 6.0624 4.5964 -0.7185 O 0 0 0 0 0 0 7.1833 2.5338 -0.7770 C 0 0 2 0 0 0 7.3352 1.6973 -1.4589 H 0 0 0 0 0 0 5.7880 2.5347 -0.1247 C 0 0 2 0 0 0 5.8540 2.8304 0.9250 H 0 0 0 0 0 0 4.7444 1.4440 -0.1909 C 0 0 0 0 0 0 4.9818 0.2388 -0.2976 O 0 0 0 0 0 0 3.5280 2.0480 -0.1312 N 0 0 0 0 0 0 2.2852 1.3846 0.1034 C 0 0 0 0 0 0 1.9637 0.1771 -0.5611 C 0 0 0 0 0 0 0.7304 -0.4612 -0.3251 C 0 0 0 0 0 0 -0.1922 0.0985 0.5771 C 0 0 0 0 0 0 0.1199 1.2954 1.2471 C 0 0 0 0 0 0 1.3529 1.9352 1.0131 C 0 0 0 0 0 0 -1.3793 -0.5131 0.8008 F 0 0 0 0 0 0 8.3121 2.5388 0.2633 C 0 0 0 0 0 0 8.0799 2.0577 1.3952 O 0 0 0 0 0 0 3.8784 6.3013 0.5174 H 0 0 0 0 0 0 3.0730 7.6377 -0.2954 H 0 0 0 0 0 0 2.1229 6.4877 0.6495 H 0 0 0 0 0 0 2.7432 5.5823 -3.3604 H 0 0 0 0 0 0 3.0680 7.2597 -2.6639 H 0 0 0 0 0 0 2.3161 3.7288 -1.9285 H 0 0 0 0 0 0 1.5934 4.1827 -0.4186 H 0 0 0 0 0 0 4.2168 3.1441 -3.0180 H 0 0 0 0 0 0 6.7448 3.5872 -3.7760 H 0 0 0 0 0 0 2.6619 -0.2682 -1.2561 H 0 0 0 0 0 0 0.4927 -1.3831 -0.8339 H 0 0 0 0 0 0 -0.5871 1.7180 1.9447 H 0 0 0 0 0 0 1.5835 2.8453 1.5475 H 0 0 0 0 0 0 9.4218 2.9772 -0.1105 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC02367177 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > 76.8104 > 9.27117e-05 > 1 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > ZINC02367177-76 $$$$ ZINC02369081 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.9162 2.0695 -1.0024 C 0 0 0 0 0 0 -1.9219 0.9316 -0.0003 C 0 0 0 0 0 0 -2.6696 0.9740 1.1145 C 0 0 0 0 0 0 -1.0344 -0.2577 -0.3316 C 0 0 0 0 0 0 -1.4267 -0.9680 -1.6536 C 0 0 2 0 0 0 -1.2302 -0.3026 -2.4962 H 0 0 0 0 0 0 -2.8811 -1.4668 -1.7324 C 0 0 1 0 0 0 -3.4029 -2.1405 -0.4640 C 0 0 0 0 0 0 -4.6832 -2.3905 -0.6923 C 0 0 0 0 0 0 -4.9156 -1.9470 -2.1132 C 0 0 1 0 0 0 -5.9584 -1.7248 -2.3435 H 0 0 0 0 0 0 -4.0336 -0.7945 -2.2058 O 0 0 0 0 0 0 -4.1959 -2.9896 -3.0265 C 0 0 2 0 0 0 -4.2635 -4.0075 -2.6428 H 0 0 0 0 0 0 -2.7762 -2.4010 -2.9249 C 0 0 2 0 0 0 -2.5379 -1.8133 -3.8149 H 0 0 0 0 0 0 -1.5091 -3.1319 -2.5462 C 0 0 0 0 0 0 -1.2799 -4.3231 -2.7679 O 0 0 0 0 0 0 -0.7077 -2.2439 -1.9057 N 0 0 0 0 0 0 0.6581 -2.4733 -1.5633 C 0 0 0 0 0 0 1.0441 -3.6704 -0.9146 C 0 0 0 0 0 0 2.3905 -3.8953 -0.5684 C 0 0 0 0 0 0 3.3655 -2.9260 -0.8691 C 0 0 0 0 0 0 2.9909 -1.7354 -1.5205 C 0 0 0 0 0 0 1.6459 -1.5082 -1.8697 C 0 0 0 0 0 0 1.3213 -0.3597 -2.5101 F 0 0 0 0 0 0 -4.7364 -2.9653 -4.4627 C 0 0 0 0 0 0 -3.9156 -2.9933 -5.4069 O 0 0 0 0 0 0 -0.8976 2.4079 -1.1922 H 0 0 0 0 0 0 -2.3536 1.7454 -1.9477 H 0 0 0 0 0 0 -2.4971 2.9198 -0.6446 H 0 0 0 0 0 0 -3.2984 1.8238 1.3351 H 0 0 0 0 0 0 -2.6716 0.1577 1.8214 H 0 0 0 0 0 0 -0.0118 0.1117 -0.3926 H 0 0 0 0 0 0 -1.0417 -0.9659 0.4968 H 0 0 0 0 0 0 -2.8321 -2.3532 0.4257 H 0 0 0 0 0 0 -5.4118 -2.8741 -0.0601 H 0 0 0 0 0 0 0.3052 -4.4251 -0.6832 H 0 0 0 0 0 0 2.6719 -4.8158 -0.0775 H 0 0 0 0 0 0 4.3994 -3.0982 -0.6087 H 0 0 0 0 0 0 3.7343 -0.9914 -1.7634 H 0 0 0 0 0 0 -5.9795 -2.9822 -4.5983 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC02369081 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > 75.0259 > 6.85571e-05 > 1 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_S_17_7_13_16 > ZINC02369081-77 $$$$ ZINC02387034 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0656 -3.6559 -0.4458 C 0 0 0 0 0 0 -4.5001 -2.5822 -1.1608 C 0 0 0 0 0 0 -3.2259 -2.0950 -0.8103 C 0 0 0 0 0 0 -2.5136 -2.6749 0.2619 C 0 0 0 0 0 0 -3.0803 -3.7552 0.9701 C 0 0 0 0 0 0 -4.3549 -4.2434 0.6191 C 0 0 0 0 0 0 -1.1306 -2.1699 0.6341 C 0 0 0 0 0 0 -0.9798 -0.7827 0.3974 O 0 0 0 0 0 0 0.2120 -0.2156 0.5834 C 0 0 0 0 0 0 1.2008 -0.7968 1.0358 O 0 0 0 0 0 0 0.1310 1.0980 0.1808 N 0 0 0 0 0 0 1.2659 2.0026 -0.0013 C 0 0 2 0 0 0 1.9988 1.4583 -0.6003 H 0 0 0 0 0 0 1.9300 2.3934 1.3447 C 0 0 0 0 0 0 1.2262 3.5396 2.0502 C 0 0 0 0 0 0 0.3119 4.3265 1.4597 C 0 0 0 0 0 0 -0.1256 4.1553 0.0165 C 0 0 0 0 0 0 0.8481 3.2715 -0.8015 C 0 0 2 0 0 0 1.7509 3.8534 -0.9909 H 0 0 0 0 0 0 0.2290 2.9522 -2.1784 C 0 0 0 0 0 0 0.8918 3.2708 -3.1890 O 0 0 0 0 0 0 -6.0432 -4.0272 -0.7161 H 0 0 0 0 0 0 -5.0392 -2.1269 -1.9791 H 0 0 0 0 0 0 -2.7963 -1.2698 -1.3639 H 0 0 0 0 0 0 -2.5369 -4.2092 1.7857 H 0 0 0 0 0 0 -4.7868 -5.0681 1.1666 H 0 0 0 0 0 0 -0.3921 -2.7235 0.0524 H 0 0 0 0 0 0 -0.9388 -2.3779 1.6876 H 0 0 0 0 0 0 -0.7098 1.3554 -0.3312 H 0 0 0 0 0 0 1.9953 1.5391 2.0179 H 0 0 0 0 0 0 2.9559 2.7113 1.1577 H 0 0 0 0 0 0 1.5024 3.7157 3.0783 H 0 0 0 0 0 0 -0.1673 5.1153 2.0196 H 0 0 0 0 0 0 -1.1296 3.7289 0.0161 H 0 0 0 0 0 0 -0.2031 5.1343 -0.4564 H 0 0 0 0 0 0 -0.9006 2.4079 -2.1931 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02387034 > 12_R_11_18_14_13 > 18_S_20_12_17_19 > -1.89369 > 4.9764e-05 > 1 > 12_R_11_18_14_13 > 18_S_20_12_17_19 > 12_R_11_18_14_13 > 18_S_20_12_17_19 > ZINC02387034-78 $$$$ ZINC02468992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.6256 -1.8616 -2.4439 C 0 0 0 0 0 0 4.3076 -2.5198 -3.4871 C 0 0 0 0 0 0 5.5996 -3.0335 -3.2736 C 0 0 0 0 0 0 6.2107 -2.8923 -2.0148 C 0 0 0 0 0 0 5.5293 -2.2346 -0.9717 C 0 0 0 0 0 0 4.2351 -1.7019 -1.1753 C 0 0 0 0 0 0 3.5457 -1.0363 -0.0257 C 0 0 0 0 0 0 3.8586 -1.2715 1.1454 O 0 0 0 0 0 0 2.3426 -0.1083 -0.3061 C 0 0 1 0 0 0 2.2919 0.0811 -1.3755 H 0 0 0 0 0 0 1.0257 -0.7946 0.1369 C 0 0 0 0 0 0 -0.1621 0.1507 0.1414 C 0 0 0 0 0 0 -0.0441 1.4868 0.0768 C 0 0 0 0 0 0 1.2899 2.2051 -0.0154 C 0 0 0 0 0 0 2.4913 1.2970 0.3370 C 0 0 2 0 0 0 2.5387 1.1783 1.4202 H 0 0 0 0 0 0 3.7839 2.0069 -0.0970 C 0 0 0 0 0 0 4.2862 1.6734 -1.1932 O 0 0 0 0 0 0 6.5678 -3.9882 -4.7678 Br 0 0 0 0 0 0 2.6335 -1.4850 -2.6377 H 0 0 0 0 0 0 3.8404 -2.6285 -4.4540 H 0 0 0 0 0 0 7.2033 -3.2828 -1.8503 H 0 0 0 0 0 0 6.0085 -2.1200 -0.0092 H 0 0 0 0 0 0 1.1269 -1.2070 1.1420 H 0 0 0 0 0 0 0.8087 -1.6301 -0.5286 H 0 0 0 0 0 0 -1.1410 -0.2980 0.2201 H 0 0 0 0 0 0 -0.9265 2.1092 0.0745 H 0 0 0 0 0 0 1.3973 2.6024 -1.0262 H 0 0 0 0 0 0 1.2849 3.0643 0.6564 H 0 0 0 0 0 0 4.2080 2.9113 0.6516 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02468992 > 9_S_7_15_11_10 > 15_S_17_9_14_16 > 5.63006 > 8.52999e-05 > 1 > 9_S_7_15_11_10 > 15_S_17_9_14_16 > 9_S_7_15_11_10 > 15_S_17_9_14_16 > ZINC02468992-79 $$$$ ZINC02494931 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.0556 0.9545 -1.0956 C 0 0 0 0 0 0 -0.3412 0.6106 0.2168 C 0 0 0 0 0 0 -0.8931 1.3943 1.4172 C 0 0 0 0 0 0 -0.1872 1.0556 2.6385 N 0 0 0 0 0 0 1.0013 1.6241 3.1119 C 0 0 0 0 0 0 1.7969 2.6510 2.5615 C 0 0 0 0 0 0 2.9681 3.0681 3.2207 C 0 0 0 0 0 0 3.3487 2.4590 4.4307 C 0 0 0 0 0 0 2.5592 1.4310 4.9811 C 0 0 0 0 0 0 1.3784 0.9940 4.3375 C 0 0 0 0 0 0 0.3796 -0.0023 4.6140 C 0 0 0 0 0 0 -0.5637 0.0737 3.5548 C 0 0 0 0 0 0 -1.6764 -0.7080 3.4694 N 0 0 0 0 0 0 -1.6677 -1.6267 4.4443 C 0 0 0 0 0 0 -0.8542 -1.7058 5.5179 N 0 0 0 0 0 0 0.2053 -0.8825 5.6088 N 0 0 0 0 0 0 -3.0974 -2.6747 4.4899 S 0 0 0 0 0 0 -2.2508 -4.2818 4.6123 C 0 0 0 0 0 0 -1.1269 -4.5927 3.6239 C 0 0 0 0 0 0 -0.8719 -3.7582 2.7287 O 0 0 0 0 0 0 -2.1204 0.7278 -1.0307 H 0 0 0 0 0 0 -0.9478 2.0107 -1.3421 H 0 0 0 0 0 0 -0.6449 0.3733 -1.9215 H 0 0 0 0 0 0 -0.4420 -0.4594 0.4128 H 0 0 0 0 0 0 0.7274 0.8009 0.1113 H 0 0 0 0 0 0 -0.8129 2.4683 1.2527 H 0 0 0 0 0 0 -1.9531 1.1757 1.5556 H 0 0 0 0 0 0 1.5119 3.1170 1.6301 H 0 0 0 0 0 0 3.5768 3.8525 2.7956 H 0 0 0 0 0 0 4.2495 2.7741 4.9366 H 0 0 0 0 0 0 2.8552 0.9572 5.9059 H 0 0 0 0 0 0 -1.8263 -4.3622 5.6121 H 0 0 0 0 0 0 -2.9964 -5.0695 4.5251 H 0 0 0 0 0 0 -0.5459 -5.6879 3.7742 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02494931 > -6.55818 > 8.7231e-05 > 1 > ZINC02494931-80 $$$$ ZINC02510537 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.6211 1.3399 -0.1719 C 0 0 0 0 0 0 2.1823 0.9309 -0.0412 C 0 0 0 0 0 0 1.6276 -0.3714 0.1265 C 0 0 0 0 0 0 0.2841 -0.1600 0.1607 C 0 0 0 0 0 0 0.0554 1.1929 0.0504 N 0 0 0 0 0 0 1.2285 1.8667 -0.0719 N 0 0 0 0 0 0 -1.2006 1.9114 0.0406 C 0 0 0 0 0 0 -1.0131 -1.2841 0.2871 Cl 0 0 0 0 0 0 2.3797 -1.6669 0.1754 C 0 0 0 0 0 0 3.4357 -1.7891 -0.4465 O 0 0 0 0 0 0 1.8916 -2.6071 0.9819 N 0 0 0 0 0 0 2.3490 -3.9796 1.0918 C 0 0 1 0 0 0 2.8945 -4.2895 0.1991 H 0 0 0 0 0 0 3.1569 -4.1686 2.3441 C 0 0 0 0 0 0 2.8441 -3.5202 3.5654 C 0 0 0 0 0 0 3.6287 -3.7027 4.7207 C 0 0 0 0 0 0 4.7535 -4.5455 4.6803 C 0 0 0 0 0 0 5.0818 -5.2056 3.4830 C 0 0 0 0 0 0 4.2891 -5.0159 2.3342 C 0 0 0 0 0 0 1.0750 -4.8294 1.2218 C 0 0 0 0 0 0 0.0745 -4.2560 1.7227 O 0 0 0 0 0 0 4.0383 0.9855 -1.1144 H 0 0 0 0 0 0 3.7377 2.4230 -0.1388 H 0 0 0 0 0 0 4.2200 0.9141 0.6331 H 0 0 0 0 0 0 -1.7572 1.6821 0.9494 H 0 0 0 0 0 0 -1.0251 2.9862 -0.0093 H 0 0 0 0 0 0 -1.7878 1.6035 -0.8244 H 0 0 0 0 0 0 0.9508 -2.5586 1.3674 H 0 0 0 0 0 0 1.9706 -2.8861 3.6153 H 0 0 0 0 0 0 3.3570 -3.2007 5.6368 H 0 0 0 0 0 0 5.3543 -4.6927 5.5649 H 0 0 0 0 0 0 5.9364 -5.8637 3.4417 H 0 0 0 0 0 0 4.5439 -5.5360 1.4221 H 0 0 0 0 0 0 1.0964 -5.9923 0.7660 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02510537 > 12_S_11_20_14_13 > -14.8208 > 7.53934e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC02510537-81 $$$$ ZINC02511757 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.9852 1.7578 -1.5460 C 0 0 0 0 0 0 -2.4682 0.5086 -1.9824 C 0 0 0 0 0 0 -1.7370 -0.6638 -1.7084 C 0 0 0 0 0 0 -0.5182 -0.5910 -1.0020 C 0 0 0 0 0 0 -0.0406 0.6605 -0.5604 C 0 0 0 0 0 0 -0.7719 1.8336 -0.8341 C 0 0 0 0 0 0 0.2584 -1.8571 -0.6951 C 0 0 0 0 0 0 0.3787 -2.6887 -1.8332 O 0 0 0 0 0 0 0.9288 -3.9088 -1.6931 C 0 0 0 0 0 0 1.4499 -4.2916 -0.6432 O 0 0 0 0 0 0 0.8429 -4.6250 -2.8882 N 0 0 0 0 0 0 0.3477 -4.0547 -4.1368 C 0 0 0 0 0 0 1.1251 -5.0286 -5.4388 S 0 0 0 0 0 0 1.0929 -6.5204 -4.4129 C 0 0 0 0 0 0 1.1195 -6.0675 -2.9362 C 0 0 2 0 0 0 2.1023 -6.2549 -2.5027 H 0 0 0 0 0 0 0.0644 -6.8572 -2.1389 C 0 0 0 0 0 0 -1.0832 -6.3649 -2.0357 O 0 0 0 0 0 0 -2.5464 2.6563 -1.7568 H 0 0 0 0 0 0 -3.3989 0.4450 -2.5273 H 0 0 0 0 0 0 -2.1068 -1.6243 -2.0416 H 0 0 0 0 0 0 0.8888 0.7211 -0.0130 H 0 0 0 0 0 0 -0.4016 2.7907 -0.4974 H 0 0 0 0 0 0 1.2524 -1.6023 -0.3252 H 0 0 0 0 0 0 -0.2576 -2.3958 0.1015 H 0 0 0 0 0 0 -0.7367 -4.1684 -4.1747 H 0 0 0 0 0 0 0.5999 -3.0024 -4.2712 H 0 0 0 0 0 0 0.1741 -7.0636 -4.6432 H 0 0 0 0 0 0 1.9267 -7.1814 -4.6461 H 0 0 0 0 0 0 0.4161 -7.9724 -1.6995 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02511757 > 15_S_11_14_17_16 > -12.7215 > 9.04056e-05 > 1 > 15_S_11_14_17_16 > 15_S_11_14_17_16 > ZINC02511757-82 $$$$ ZINC02512164 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1579 -1.7383 -0.7114 C 0 0 0 0 0 0 3.6378 -0.4524 -0.2516 N 0 0 0 0 0 0 4.6836 0.5224 0.0821 C 0 0 0 0 0 0 4.9807 0.7060 1.5637 C 0 0 0 0 0 0 4.6596 -0.2856 2.5202 C 0 0 0 0 0 0 4.9517 -0.0833 3.8853 C 0 0 0 0 0 0 5.5698 1.1130 4.3031 C 0 0 0 0 0 0 5.8907 2.1010 3.3529 C 0 0 0 0 0 0 5.6036 1.8988 1.9899 C 0 0 0 0 0 0 6.6851 3.6264 3.8705 S 0 0 0 0 0 0 6.1385 4.6304 2.9434 O 0 0 0 0 0 0 6.2648 3.7848 5.2721 O 0 0 0 0 0 0 2.3074 -0.2061 -0.0970 C 0 0 0 0 0 0 1.3398 -1.1009 -0.6183 C 0 0 0 0 0 0 -0.0386 -0.8530 -0.4655 C 0 0 0 0 0 0 -0.4782 0.2974 0.2133 C 0 0 0 0 0 0 0.4665 1.1982 0.7359 C 0 0 0 0 0 0 1.8437 0.9495 0.5799 C 0 0 0 0 0 0 4.0067 -1.8486 -1.7856 H 0 0 0 0 0 0 5.2243 -1.8457 -0.5080 H 0 0 0 0 0 0 3.6559 -2.5617 -0.2023 H 0 0 0 0 0 0 5.6202 0.2669 -0.4148 H 0 0 0 0 0 0 4.4015 1.4906 -0.3350 H 0 0 0 0 0 0 4.1822 -1.2027 2.2098 H 0 0 0 0 0 0 4.7024 -0.8405 4.6129 H 0 0 0 0 0 0 5.8058 1.2976 5.3411 H 0 0 0 0 0 0 5.8700 2.6815 1.2942 H 0 0 0 0 0 0 1.6369 -1.9895 -1.1524 H 0 0 0 0 0 0 -0.7580 -1.5482 -0.8713 H 0 0 0 0 0 0 -1.5343 0.4894 0.3347 H 0 0 0 0 0 0 0.1420 2.0833 1.2631 H 0 0 0 0 0 0 2.5330 1.6630 1.0067 H 0 0 0 0 0 0 8.1146 3.3350 3.6852 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02512164 > 17.6837 > 0.000125701 > 1 > ZINC02512164-83 $$$$ ZINC02513399 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.1536 2.2141 -3.6631 C 0 0 0 0 0 0 6.7801 0.9203 -3.2168 C 0 0 0 0 0 0 5.6955 0.7520 -2.3241 C 0 0 0 0 0 0 5.0137 1.9067 -1.9043 C 0 0 0 0 0 0 5.3754 3.1647 -2.3416 C 0 0 0 0 0 0 6.4493 3.3605 -3.2261 C 0 0 0 0 0 0 4.4510 4.1703 -1.7067 C 0 0 0 0 0 0 3.5368 3.3245 -0.9115 N 0 0 0 0 0 0 3.8517 2.0083 -0.9871 C 0 0 0 0 0 0 3.2809 1.0416 -0.4770 O 0 0 0 0 0 0 2.4218 3.9504 -0.1745 C 0 0 2 0 0 0 2.3978 4.9937 -0.4939 H 0 0 0 0 0 0 2.6919 3.9756 1.3583 C 0 0 0 0 0 0 3.9595 4.7440 1.7409 C 0 0 0 0 0 0 4.1819 5.8193 1.1416 O 0 0 0 0 0 0 1.0343 3.3545 -0.5666 C 0 0 2 0 0 0 1.0105 2.3125 -0.2436 H 0 0 0 0 0 0 0.7917 3.3725 -2.0954 C 0 0 0 0 0 0 -0.5292 2.6853 -2.4852 C 0 0 0 0 0 0 -1.6775 3.1096 -1.5926 C 0 0 0 0 0 0 -1.4993 3.7354 -0.4184 C 0 0 0 0 0 0 -0.1338 4.0754 0.1526 C 0 0 0 0 0 0 7.9883 2.3273 -4.3386 H 0 0 0 0 0 0 7.3310 0.0555 -3.5553 H 0 0 0 0 0 0 5.3958 -0.2223 -1.9660 H 0 0 0 0 0 0 6.7284 4.3522 -3.5510 H 0 0 0 0 0 0 3.9073 4.7404 -2.4594 H 0 0 0 0 0 0 5.0119 4.8551 -1.0700 H 0 0 0 0 0 0 1.8838 4.4673 1.8944 H 0 0 0 0 0 0 2.7591 2.9608 1.7507 H 0 0 0 0 0 0 0.7801 4.4077 -2.4389 H 0 0 0 0 0 0 1.6036 2.8846 -2.6338 H 0 0 0 0 0 0 -0.7730 2.9134 -3.5229 H 0 0 0 0 0 0 -0.4236 1.6023 -2.4118 H 0 0 0 0 0 0 -2.6753 2.8757 -1.9336 H 0 0 0 0 0 0 -2.3547 4.0272 0.1731 H 0 0 0 0 0 0 -0.0031 5.1570 0.1015 H 0 0 0 0 0 0 -0.1398 3.8068 1.2090 H 0 0 0 0 0 0 4.6761 4.2496 2.6352 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC02513399 > 11_R_8_16_13_12 > 16_R_11_22_18_17 > 13.9348 > 0.000115936 > 1 > 11_R_8_16_13_12 > 16_R_11_22_18_17 > 11_R_8_16_13_12 > 16_R_11_22_18_17 > ZINC02513399-84 $$$$ ZINC02521457 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.1595 -4.4641 0.3735 C 0 0 0 0 0 0 -2.3031 -2.9441 0.3280 C 0 0 0 0 0 0 -3.5676 -2.3334 0.4934 C 0 0 0 0 0 0 -3.6789 -0.9379 0.4580 C 0 0 0 0 0 0 -2.5415 -0.1432 0.2523 C 0 0 0 0 0 0 -1.2626 -0.7271 0.0721 C 0 0 0 0 0 0 -1.1434 -2.1444 0.1260 C 0 0 0 0 0 0 0.0442 -2.7775 0.0016 N 0 0 0 0 0 0 1.1688 -2.0619 -0.1713 C 0 0 0 0 0 0 1.1433 -0.6695 -0.2508 C 0 0 0 0 0 0 -0.0721 0.0342 -0.1434 C 0 0 0 0 0 0 0.0007 1.5402 -0.2689 C 0 0 0 0 0 0 -1.0007 2.2052 -0.6092 O 0 0 0 0 0 0 2.4254 -2.8360 -0.2693 C 0 0 0 0 0 0 3.6706 -2.2687 0.0707 C 0 0 0 0 0 0 4.8346 -3.0412 -0.0443 C 0 0 0 0 0 0 4.8352 -4.3195 -0.4664 N 0 0 0 0 0 0 3.6503 -4.8676 -0.7921 C 0 0 0 0 0 0 2.4347 -4.1757 -0.7121 C 0 0 0 0 0 0 -5.0082 -3.2562 0.7539 Cl 0 0 0 0 0 0 -1.5582 -4.7497 1.2368 H 0 0 0 0 0 0 -3.1054 -4.9972 0.4332 H 0 0 0 0 0 0 -1.6468 -4.8151 -0.5225 H 0 0 0 0 0 0 -4.6423 -0.4672 0.5891 H 0 0 0 0 0 0 -2.6790 0.9266 0.2417 H 0 0 0 0 0 0 2.0452 -0.0966 -0.4133 H 0 0 0 0 0 0 3.7326 -1.2508 0.4265 H 0 0 0 0 0 0 5.7957 -2.6219 0.2146 H 0 0 0 0 0 0 3.6734 -5.8936 -1.1286 H 0 0 0 0 0 0 1.5089 -4.6597 -0.9854 H 0 0 0 0 0 0 1.1096 2.0857 -0.0648 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02521457 > -91.7684 > 0.000193793 > 1 > ZINC02521457-85 $$$$ ZINC02521463 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.4223 5.3712 0.2697 C 0 0 0 0 0 0 -1.1546 6.2191 0.1891 C 0 0 0 0 0 0 -1.2255 7.6305 0.2328 C 0 0 0 0 0 0 -0.0512 8.3908 0.1674 C 0 0 0 0 0 0 1.1951 7.7575 0.0513 C 0 0 0 0 0 0 1.2965 6.3448 -0.0068 C 0 0 0 0 0 0 0.1069 5.5695 0.0785 C 0 0 0 0 0 0 0.1227 4.2150 0.0676 N 0 0 0 0 0 0 1.2912 3.5539 -0.0131 C 0 0 0 0 0 0 2.5043 4.2378 -0.1132 C 0 0 0 0 0 0 2.5382 5.6472 -0.1277 C 0 0 0 0 0 0 3.8978 6.2950 -0.2753 C 0 0 0 0 0 0 4.0099 7.4539 -0.7292 O 0 0 0 0 0 0 1.2011 2.0760 0.0034 C 0 0 0 0 0 0 0.0641 1.3971 -0.4851 C 0 0 0 0 0 0 0.0186 -0.0099 -0.4588 C 0 0 0 0 0 0 1.1231 -0.7007 0.0613 C 0 0 0 0 0 0 2.2190 -0.0828 0.5338 N 0 0 0 0 0 0 2.2507 1.2697 0.4979 C 0 0 0 0 0 0 -2.7306 8.4721 0.3780 Cl 0 0 0 0 0 0 -2.4085 4.7785 1.1846 H 0 0 0 0 0 0 -3.3435 5.9489 0.2588 H 0 0 0 0 0 0 -2.4615 4.6828 -0.5748 H 0 0 0 0 0 0 -0.1002 9.4692 0.2058 H 0 0 0 0 0 0 2.0705 8.3865 0.0133 H 0 0 0 0 0 0 3.4496 3.7189 -0.2009 H 0 0 0 0 0 0 -0.7723 1.9525 -0.8837 H 0 0 0 0 0 0 -0.8431 -0.5432 -0.8295 H 0 0 0 0 0 0 1.1262 -1.7801 0.0995 H 0 0 0 0 0 0 3.1496 1.7186 0.8941 H 0 0 0 0 0 0 4.9032 5.6124 0.0278 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02521463 > -47.1965 > 7.95022e-05 > 1 > ZINC02521463-86 $$$$ ZINC02523567 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.5165 -2.9674 -0.4375 C 0 0 0 0 0 0 2.4236 -3.2537 0.4777 N 0 0 0 0 0 0 1.4477 -2.4243 0.8976 C 0 0 0 0 0 0 0.6106 -2.9938 1.7721 N 0 0 0 0 0 0 1.0383 -4.2972 1.9007 N 0 0 0 0 0 0 2.1015 -4.4061 1.0980 C 0 0 0 0 0 0 3.0603 -5.8768 0.9780 S 0 0 0 0 0 0 1.9060 -6.8039 -0.0835 C 0 0 0 0 0 0 1.6278 -6.2870 -1.4945 C 0 0 0 0 0 0 2.2479 -5.2739 -1.8854 O 0 0 0 0 0 0 1.3431 -1.0219 0.5108 C 0 0 0 0 0 0 2.3103 -0.1117 0.9910 C 0 0 0 0 0 0 2.2469 1.2511 0.6410 C 0 0 0 0 0 0 1.2104 1.7124 -0.1922 C 0 0 0 0 0 0 0.2404 0.8102 -0.6704 C 0 0 0 0 0 0 0.2990 -0.5546 -0.3229 C 0 0 0 0 0 0 -0.9171 -1.6134 -0.9434 Cl 0 0 0 0 0 0 4.1251 -3.8556 -0.6047 H 0 0 0 0 0 0 3.1057 -2.6586 -1.3991 H 0 0 0 0 0 0 4.1466 -2.1764 -0.0352 H 0 0 0 0 0 0 2.2826 -7.8203 -0.1825 H 0 0 0 0 0 0 0.9491 -6.8769 0.4324 H 0 0 0 0 0 0 3.1025 -0.4688 1.6331 H 0 0 0 0 0 0 2.9926 1.9395 1.0118 H 0 0 0 0 0 0 1.1574 2.7561 -0.4654 H 0 0 0 0 0 0 -0.5558 1.1601 -1.3106 H 0 0 0 0 0 0 0.8047 -6.9352 -2.1736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 M CHG 1 27 -1 M END > ZINC02523567 > -6.76177 > 7.6011e-05 > 1 > ZINC02523567-87 $$$$ ZINC02526028 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3792 -0.2971 0.4871 C 0 0 0 0 0 0 2.3005 1.1184 0.5496 O 0 0 0 0 0 0 1.1135 1.7203 0.1902 C 0 0 0 0 0 0 -0.0381 1.0153 -0.2363 C 0 0 0 0 0 0 -1.2071 1.7165 -0.5830 C 0 0 0 0 0 0 -1.2375 3.1212 -0.5057 C 0 0 0 0 0 0 -0.1044 3.8517 -0.0823 C 0 0 0 0 0 0 1.0617 3.1270 0.2597 C 0 0 0 0 0 0 -0.1445 5.3290 0.0082 C 0 0 0 0 0 0 -1.3253 6.0292 0.2641 C 0 0 0 0 0 0 -1.3314 7.4367 0.3292 C 0 0 0 0 0 0 -0.0947 8.1161 0.1034 C 0 0 0 0 0 0 0.0324 9.5307 0.0888 C 0 0 0 0 0 0 1.2730 10.1516 -0.1313 C 0 0 0 0 0 0 2.4126 9.3652 -0.3474 C 0 0 0 0 0 0 2.3089 7.9640 -0.3535 C 0 0 0 0 0 0 1.0613 7.3191 -0.1364 C 0 0 0 0 0 0 1.0216 5.9685 -0.1762 N 0 0 0 0 0 0 3.7552 7.0520 -0.6405 Cl 0 0 0 0 0 0 -2.6570 8.0995 0.6349 C 0 0 0 0 0 0 -2.7026 9.2466 1.1284 O 0 0 0 0 0 0 1.6577 -0.7658 1.1576 H 0 0 0 0 0 0 2.2199 -0.6601 -0.5290 H 0 0 0 0 0 0 3.3739 -0.6152 0.7987 H 0 0 0 0 0 0 -0.0513 -0.0608 -0.3066 H 0 0 0 0 0 0 -2.0851 1.1795 -0.9099 H 0 0 0 0 0 0 -2.1406 3.6460 -0.7832 H 0 0 0 0 0 0 1.9383 3.6681 0.5854 H 0 0 0 0 0 0 -2.2613 5.5163 0.4357 H 0 0 0 0 0 0 -0.8222 10.1713 0.2438 H 0 0 0 0 0 0 1.3397 11.2304 -0.1306 H 0 0 0 0 0 0 3.3708 9.8321 -0.5154 H 0 0 0 0 0 0 -3.7001 7.4410 0.4168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02526028 > -20.1839 > 0.000128719 > 1 > ZINC02526028-88 $$$$ ZINC02526030 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2938 1.0297 0.8401 C 0 0 0 0 0 0 0.4612 2.0408 1.8206 O 0 0 0 0 0 0 -0.2960 3.1597 1.5851 C 0 0 0 0 0 0 0.1235 4.0632 0.5846 C 0 0 0 0 0 0 -0.6029 5.2417 0.3348 C 0 0 0 0 0 0 -1.7523 5.5250 1.0930 C 0 0 0 0 0 0 -2.1699 4.6262 2.0933 C 0 0 0 0 0 0 -1.4593 3.4326 2.3541 C 0 0 0 0 0 0 -1.9590 2.5313 3.4140 C 0 0 0 0 0 0 -2.2794 3.0072 4.6865 C 0 0 0 0 0 0 -2.8115 2.1445 5.6659 C 0 0 0 0 0 0 -2.9680 0.7663 5.3186 C 0 0 0 0 0 0 -3.4246 -0.2262 6.2265 C 0 0 0 0 0 0 -3.5653 -1.5679 5.8349 C 0 0 0 0 0 0 -3.2448 -1.9445 4.5237 C 0 0 0 0 0 0 -2.7776 -0.9839 3.6109 C 0 0 0 0 0 0 -2.6274 0.3772 3.9909 C 0 0 0 0 0 0 -2.1611 1.2493 3.0710 N 0 0 0 0 0 0 -2.3837 -1.5203 2.0094 Cl 0 0 0 0 0 0 -3.1796 2.7652 6.9968 C 0 0 0 0 0 0 -3.9961 2.2079 7.7614 O 0 0 0 0 0 0 0.7590 0.1070 1.1861 H 0 0 0 0 0 0 0.7632 1.3130 -0.1022 H 0 0 0 0 0 0 -0.7609 0.8203 0.6546 H 0 0 0 0 0 0 1.0163 3.8521 0.0159 H 0 0 0 0 0 0 -0.2736 5.9297 -0.4295 H 0 0 0 0 0 0 -2.3140 6.4302 0.9145 H 0 0 0 0 0 0 -3.0536 4.8462 2.6754 H 0 0 0 0 0 0 -2.1343 4.0478 4.9441 H 0 0 0 0 0 0 -3.6717 0.0200 7.2476 H 0 0 0 0 0 0 -3.9194 -2.2991 6.5476 H 0 0 0 0 0 0 -3.3497 -2.9724 4.2131 H 0 0 0 0 0 0 -2.6789 3.8776 7.2806 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02526030 > 1.09373 > 7.616e-05 > 1 > ZINC02526030-89 $$$$ ZINC02526084 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.6434 -1.8110 -0.6271 C 0 0 0 0 0 0 -2.4023 -2.6658 -0.3779 C 0 0 0 0 0 0 -2.4860 -4.0771 -0.3757 C 0 0 0 0 0 0 -1.3356 -4.8444 -0.1544 C 0 0 0 0 0 0 -0.1010 -4.2180 0.0721 C 0 0 0 0 0 0 0.0118 -2.8051 0.0869 C 0 0 0 0 0 0 -1.1521 -2.0228 -0.1564 C 0 0 0 0 0 0 -1.1215 -0.6710 -0.1976 N 0 0 0 0 0 0 0.0395 -0.0204 -0.0120 C 0 0 0 0 0 0 1.2260 -0.7075 0.2473 C 0 0 0 0 0 0 1.2427 -2.1148 0.3149 C 0 0 0 0 0 0 2.5730 -2.7659 0.6255 C 0 0 0 0 0 0 2.6270 -3.9122 1.1200 O 0 0 0 0 0 0 -0.0174 1.4557 -0.1042 C 0 0 0 0 0 0 1.1136 2.1998 -0.5439 C 0 0 0 0 0 0 1.0857 3.6108 -0.6328 C 0 0 0 0 0 0 -0.1012 4.2632 -0.2707 C 0 0 0 0 0 0 -1.2067 3.5604 0.1572 C 0 0 0 0 0 0 -1.1976 2.1603 0.2517 C 0 0 0 0 0 0 -2.2127 4.4262 0.4428 O 0 0 0 0 0 0 -1.7009 5.7072 0.1817 C 0 0 0 0 0 0 -0.3759 5.5923 -0.2690 O 0 0 0 0 0 0 -3.9771 -4.9110 -0.6521 Cl 0 0 0 0 0 0 -3.5286 -1.2626 -1.5622 H 0 0 0 0 0 0 -4.5690 -2.3791 -0.6826 H 0 0 0 0 0 0 -3.7591 -1.0823 0.1757 H 0 0 0 0 0 0 -1.3942 -5.9230 -0.1569 H 0 0 0 0 0 0 0.7566 -4.8529 0.2292 H 0 0 0 0 0 0 2.1573 -0.1862 0.4197 H 0 0 0 0 0 0 2.0162 1.6770 -0.8262 H 0 0 0 0 0 0 1.9481 4.1667 -0.9682 H 0 0 0 0 0 0 -2.0732 1.6275 0.5912 H 0 0 0 0 0 0 -2.3066 6.1925 -0.5842 H 0 0 0 0 0 0 -1.7254 6.3021 1.0952 H 0 0 0 0 0 0 3.6109 -2.0980 0.4112 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02526084 > -25.7274 > 7.26244e-05 > 1 > ZINC02526084-90 $$$$ ZINC02527050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3951 2.8067 -2.6733 C 0 0 0 0 0 0 3.1445 2.2971 -3.7515 C 0 0 0 0 0 0 4.5496 2.2701 -3.6816 C 0 0 0 0 0 0 5.2040 2.7466 -2.5308 C 0 0 0 0 0 0 4.4528 3.2577 -1.4547 C 0 0 0 0 0 0 3.0422 3.3013 -1.5191 C 0 0 0 0 0 0 2.3186 3.7917 -0.4876 N 0 0 0 0 0 0 2.6574 5.0685 0.1526 C 0 0 0 0 0 0 2.4450 5.0742 1.6744 C 0 0 0 0 0 0 1.0484 4.6196 2.0272 C 0 0 0 0 0 0 0.3357 5.2125 3.0902 C 0 0 0 0 0 0 -0.9569 4.7580 3.4043 C 0 0 0 0 0 0 -1.5299 3.7143 2.6540 C 0 0 0 0 0 0 -0.8083 3.1350 1.5928 C 0 0 0 0 0 0 0.4929 3.5737 1.2579 C 0 0 0 0 0 0 1.2564 2.9573 0.1205 C 0 0 2 0 0 0 0.5457 2.7031 -0.6645 H 0 0 0 0 0 0 1.8009 1.6141 0.6762 C 0 0 0 0 0 0 2.8565 1.6326 1.3538 O 0 0 0 0 0 0 -1.6481 5.3241 4.4357 O 0 0 0 0 0 0 5.4690 1.6533 -5.0055 Cl 0 0 0 0 0 0 1.3177 2.8143 -2.7338 H 0 0 0 0 0 0 2.6384 1.9188 -4.6260 H 0 0 0 0 0 0 6.2799 2.7049 -2.4628 H 0 0 0 0 0 0 4.9595 3.5769 -0.5565 H 0 0 0 0 0 0 3.6792 5.3748 -0.0666 H 0 0 0 0 0 0 2.0157 5.8279 -0.2945 H 0 0 0 0 0 0 3.1494 4.3855 2.1443 H 0 0 0 0 0 0 2.6388 6.0655 2.0826 H 0 0 0 0 0 0 0.7825 6.0056 3.6698 H 0 0 0 0 0 0 -2.5158 3.3401 2.8809 H 0 0 0 0 0 0 -1.2407 2.3199 1.0301 H 0 0 0 0 0 0 -2.4441 4.8532 4.6201 H 0 0 0 0 0 0 1.1671 0.5819 0.3578 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC02527050 > 16_R_7_18_15_17 > 23.2203 > 7.89147e-05 > 1 > 16_R_7_18_15_17 > 16_R_7_18_15_17 > ZINC02527050-91 $$$$ ZINC02527118 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.8530 9.9983 1.1187 C 0 0 0 0 0 0 2.2053 9.3518 2.3198 C 0 0 0 0 0 0 2.1432 7.9468 2.4086 C 0 0 0 0 0 0 1.7239 7.1843 1.2987 C 0 0 0 0 0 0 1.3792 7.8349 0.0952 C 0 0 0 0 0 0 1.4409 9.2395 0.0059 C 0 0 0 0 0 0 1.6733 5.6707 1.3903 C 0 0 0 0 0 0 0.4997 5.1437 0.7998 O 0 0 0 0 0 0 0.3185 3.8095 0.7819 C 0 0 0 0 0 0 1.1013 3.0428 1.3421 O 0 0 0 0 0 0 -0.8691 3.4856 0.1018 N 0 0 0 0 0 0 -1.9596 4.4602 -0.0598 C 0 0 0 0 0 0 -2.9194 4.3184 1.1352 C 0 0 0 0 0 0 -3.6188 2.6386 1.2481 S 0 0 0 0 0 0 -2.0968 1.6259 1.0911 C 0 0 0 0 0 0 -1.3082 2.0982 -0.1507 C 0 0 2 0 0 0 -1.9786 2.0849 -1.0094 H 0 0 0 0 0 0 -0.1822 1.1237 -0.5592 C 0 0 0 0 0 0 -0.0877 0.0333 0.0468 O 0 0 0 0 0 0 1.9003 11.0753 1.0499 H 0 0 0 0 0 0 2.5238 9.9322 3.1732 H 0 0 0 0 0 0 2.4159 7.4533 3.3302 H 0 0 0 0 0 0 1.0645 7.2510 -0.7589 H 0 0 0 0 0 0 1.1721 9.7312 -0.9177 H 0 0 0 0 0 0 1.7224 5.3659 2.4367 H 0 0 0 0 0 0 2.5513 5.2589 0.8900 H 0 0 0 0 0 0 -1.6194 5.4910 -0.1566 H 0 0 0 0 0 0 -2.4927 4.2579 -0.9893 H 0 0 0 0 0 0 -2.3969 4.5428 2.0657 H 0 0 0 0 0 0 -3.7382 5.0327 1.0509 H 0 0 0 0 0 0 -2.3863 0.5789 0.9920 H 0 0 0 0 0 0 -1.4866 1.7028 1.9913 H 0 0 0 0 0 0 0.5313 1.4795 -1.5241 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02527118 > 16_S_11_15_18_17 > -0.707584 > 0.000179651 > 1 > 16_S_11_15_18_17 > 16_S_11_15_18_17 > ZINC02527118-92 $$$$ ZINC02527211 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7683 3.7334 0.0779 C 0 0 0 0 0 0 2.2693 2.9439 -0.9755 C 0 0 0 0 0 0 1.9728 1.5673 -1.0271 C 0 0 0 0 0 0 1.1792 0.9734 -0.0235 C 0 0 0 0 0 0 0.6717 1.7707 1.0254 C 0 0 0 0 0 0 0.9687 3.1466 1.0777 C 0 0 0 0 0 0 0.8508 -0.5070 -0.0995 C 0 0 0 0 0 0 0.7139 -1.0961 1.1807 O 0 0 0 0 0 0 0.3884 -2.3940 1.2798 C 0 0 0 0 0 0 0.2446 -3.1245 0.2964 O 0 0 0 0 0 0 0.2394 -2.7759 2.6197 N 0 0 0 0 0 0 0.4105 -1.8740 3.7753 C 0 0 0 0 0 0 -0.8779 -1.8027 4.6127 C 0 0 0 0 0 0 -1.3675 -3.1941 4.9856 C 0 0 0 0 0 0 -1.6727 -3.5869 6.2387 C 0 0 0 0 0 0 -1.6082 -2.7422 7.5346 C 0 0 0 0 0 0 -2.6344 -2.0833 7.8066 O 0 0 0 0 0 0 -1.4689 -4.1365 3.7987 C 0 0 0 0 0 0 -0.1695 -4.1426 2.9719 C 0 0 0 0 0 0 1.9962 4.7886 0.1203 H 0 0 0 0 0 0 2.8814 3.3939 -1.7433 H 0 0 0 0 0 0 2.3583 0.9661 -1.8377 H 0 0 0 0 0 0 0.0566 1.3272 1.7965 H 0 0 0 0 0 0 0.5823 3.7487 1.8876 H 0 0 0 0 0 0 -0.0768 -0.6295 -0.6607 H 0 0 0 0 0 0 1.6369 -1.0232 -0.6525 H 0 0 0 0 0 0 1.2119 -2.2748 4.3973 H 0 0 0 0 0 0 0.7223 -0.8624 3.5186 H 0 0 0 0 0 0 -1.6652 -1.3066 4.0451 H 0 0 0 0 0 0 -0.7086 -1.1930 5.5008 H 0 0 0 0 0 0 -2.0036 -4.6005 6.3899 H 0 0 0 0 0 0 -2.3010 -3.8067 3.1762 H 0 0 0 0 0 0 -1.7089 -5.1459 4.1343 H 0 0 0 0 0 0 -0.2998 -4.7765 2.0938 H 0 0 0 0 0 0 0.6306 -4.5966 3.5577 H 0 0 0 0 0 0 -0.5498 -2.8342 8.1920 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02527211 > 4.66418 > 0.000144599 > 1 > ZINC02527211-93 $$$$ ZINC02527289 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.0569 9.1637 -1.1364 C 0 0 0 0 0 0 0.4666 8.0668 -2.1422 C 0 0 0 0 0 0 1.9396 8.2766 -2.5327 C 0 0 0 0 0 0 -0.3965 8.1096 -3.4213 C 0 0 0 0 0 0 0.4551 6.7678 -1.5402 O 0 0 0 0 0 0 -0.6497 6.1508 -1.0592 C 0 0 0 0 0 0 -1.7765 6.6465 -1.0284 O 0 0 0 0 0 0 -0.2678 4.9105 -0.5954 N 0 0 0 0 0 0 -1.0573 3.8537 -0.2840 C 0 0 0 0 0 0 -0.7562 2.5611 -0.5921 C 0 0 0 0 0 0 -1.8482 1.7988 -0.1110 C 0 0 0 0 0 0 -2.7479 2.5751 0.5000 N 0 0 0 0 0 0 -2.2483 3.8424 0.4375 N 0 0 0 0 0 0 -2.9400 4.8810 1.1044 C 0 0 0 0 0 0 -2.2455 5.7692 1.9543 C 0 0 0 0 0 0 -2.9396 6.7967 2.6233 C 0 0 0 0 0 0 -4.3305 6.9329 2.4536 C 0 0 0 0 0 0 -5.0300 6.0401 1.6194 C 0 0 0 0 0 0 -4.3367 5.0128 0.9489 C 0 0 0 0 0 0 -4.9972 7.9196 3.0986 F 0 0 0 0 0 0 0.4531 2.0243 -1.2935 C 0 0 0 0 0 0 1.3638 2.8295 -1.6004 O 0 0 0 0 0 0 0.6548 9.1066 -0.2264 H 0 0 0 0 0 0 0.1931 10.1581 -1.5612 H 0 0 0 0 0 0 -0.9906 9.0816 -0.8460 H 0 0 0 0 0 0 2.2766 7.5039 -3.2254 H 0 0 0 0 0 0 2.0946 9.2426 -3.0134 H 0 0 0 0 0 0 2.5906 8.2321 -1.6587 H 0 0 0 0 0 0 -1.4583 7.9954 -3.2027 H 0 0 0 0 0 0 -0.2781 9.0572 -3.9465 H 0 0 0 0 0 0 -0.1174 7.3113 -4.1101 H 0 0 0 0 0 0 0.6666 4.6276 -0.8857 H 0 0 0 0 0 0 -1.9997 0.7314 -0.1738 H 0 0 0 0 0 0 -1.1785 5.6618 2.0826 H 0 0 0 0 0 0 -2.4066 7.4809 3.2653 H 0 0 0 0 0 0 -6.0966 6.1440 1.4940 H 0 0 0 0 0 0 -4.8664 4.3234 0.3079 H 0 0 0 0 0 0 0.5109 0.7991 -1.5316 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02527289 > -0.353787 > 4.78951e-05 > 1 > ZINC02527289-94 $$$$ ZINC02535524 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.6913 3.5756 -0.0014 C 0 0 0 0 0 0 4.7989 4.8023 0.0024 C 0 0 0 0 0 0 5.3737 6.0906 0.0076 C 0 0 0 0 0 0 4.5520 7.2317 0.0111 C 0 0 0 0 0 0 3.1536 7.0883 0.0094 C 0 0 0 0 0 0 2.5747 5.8045 0.0042 C 0 0 0 0 0 0 3.3940 4.6466 0.0006 C 0 0 0 0 0 0 2.9074 3.3569 -0.0046 O 0 0 0 0 0 0 1.5238 3.1768 -0.0064 C 0 0 0 0 0 0 1.2352 1.7586 -0.0119 N 0 0 0 0 0 0 2.0988 0.6827 -0.0152 C 0 0 0 0 0 0 1.3349 -0.4480 -0.0200 C 0 0 0 0 0 0 -0.0069 0.0353 -0.0194 C 0 0 0 0 0 0 -0.0539 1.3685 -0.0145 N 0 0 0 0 0 0 -1.1360 -0.9721 -0.0241 C 0 0 0 0 0 0 -0.8487 -2.1934 -0.0283 O 0 0 0 0 0 0 5.3801 9.0734 0.0186 Br 0 0 0 0 0 0 5.4929 2.9705 -0.8867 H 0 0 0 0 0 0 6.7478 3.8430 0.0005 H 0 0 0 0 0 0 5.4914 2.9640 0.8790 H 0 0 0 0 0 0 6.4463 6.2128 0.0090 H 0 0 0 0 0 0 2.5245 7.9658 0.0121 H 0 0 0 0 0 0 1.4975 5.7367 0.0030 H 0 0 0 0 0 0 1.0721 3.6076 -0.9011 H 0 0 0 0 0 0 1.0706 3.6010 0.8906 H 0 0 0 0 0 0 3.1699 0.8121 -0.0138 H 0 0 0 0 0 0 1.6435 -1.4823 -0.0236 H 0 0 0 0 0 0 -2.3196 -0.5631 -0.0236 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02535524 > 25.8131 > 0.000122421 > 1 > ZINC02535524-95 $$$$ ZINC02535536 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3457 -0.7120 -0.0075 C 0 0 0 0 0 0 0.0011 -0.0127 -0.0144 C 0 0 0 0 0 0 0.0545 1.3962 0.0019 C 0 0 0 0 0 0 1.2863 2.0774 -0.0039 C 0 0 0 0 0 0 2.4847 1.3219 -0.0267 C 0 0 0 0 0 0 2.4450 -0.0884 -0.0432 C 0 0 0 0 0 0 1.2008 -0.7587 -0.0371 C 0 0 0 0 0 0 1.1460 -2.4894 -0.0572 Cl 0 0 0 0 0 0 3.7441 -0.8734 -0.0674 C 0 0 0 0 0 0 1.2317 3.4538 0.0133 O 0 0 0 0 0 0 2.4387 4.1546 0.0079 C 0 0 0 0 0 0 2.1613 5.5750 0.0282 N 0 0 0 0 0 0 0.9518 6.2382 0.0499 C 0 0 0 0 0 0 1.2248 7.5753 0.0629 C 0 0 0 0 0 0 2.6494 7.6426 0.0475 C 0 0 0 0 0 0 3.2029 6.4291 0.0266 N 0 0 0 0 0 0 3.3073 9.0054 0.0564 C 0 0 0 0 0 0 2.5750 10.0240 0.0770 O 0 0 0 0 0 0 -1.4552 -1.3309 -0.8983 H 0 0 0 0 0 0 -1.4350 -1.3522 0.8705 H 0 0 0 0 0 0 -2.1682 0.0032 0.0105 H 0 0 0 0 0 0 -0.8576 1.9744 0.0193 H 0 0 0 0 0 0 3.4483 1.8080 -0.0318 H 0 0 0 0 0 0 3.7923 -1.4977 -0.9600 H 0 0 0 0 0 0 4.6127 -0.2146 -0.0694 H 0 0 0 0 0 0 3.8125 -1.5189 0.8086 H 0 0 0 0 0 0 3.0313 3.9230 0.8942 H 0 0 0 0 0 0 3.0108 3.9446 -0.8969 H 0 0 0 0 0 0 0.0118 5.7085 0.0543 H 0 0 0 0 0 0 0.5437 8.4124 0.0807 H 0 0 0 0 0 0 4.5573 9.0804 0.0430 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02535536 > 29.1607 > 7.26034e-05 > 1 > ZINC02535536-96 $$$$ ZINC02535548 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.2342 8.2842 0.0225 C 0 0 0 0 0 0 3.1327 7.0644 0.0027 C 0 0 0 0 0 0 4.5332 7.2141 -0.0127 C 0 0 0 0 0 0 5.3583 6.0748 -0.0286 C 0 0 0 0 0 0 4.7911 4.7861 -0.0279 C 0 0 0 0 0 0 3.3880 4.6180 -0.0106 C 0 0 0 0 0 0 2.5643 5.7737 0.0054 C 0 0 0 0 0 0 2.9025 3.3263 -0.0099 O 0 0 0 0 0 0 1.5194 3.1460 0.0061 C 0 0 0 0 0 0 1.2272 1.7290 0.0027 N 0 0 0 0 0 0 2.0865 0.6497 -0.0131 C 0 0 0 0 0 0 1.3167 -0.4775 -0.0093 C 0 0 0 0 0 0 -0.0230 0.0119 0.0094 C 0 0 0 0 0 0 -0.0638 1.3451 0.0165 N 0 0 0 0 0 0 -1.1584 -0.9887 0.0183 C 0 0 0 0 0 0 -0.8798 -2.2120 0.0088 O 0 0 0 0 0 0 5.8372 3.4113 -0.0477 Cl 0 0 0 0 0 0 1.8779 8.4723 1.0356 H 0 0 0 0 0 0 2.7635 9.1714 -0.3260 H 0 0 0 0 0 0 1.3682 8.1345 -0.6233 H 0 0 0 0 0 0 4.9804 8.1975 -0.0119 H 0 0 0 0 0 0 6.4322 6.1841 -0.0409 H 0 0 0 0 0 0 1.4880 5.6930 0.0204 H 0 0 0 0 0 0 1.0561 3.5778 -0.8822 H 0 0 0 0 0 0 1.0780 3.5690 0.9097 H 0 0 0 0 0 0 3.1586 0.7753 -0.0256 H 0 0 0 0 0 0 1.6211 -1.5129 -0.0182 H 0 0 0 0 0 0 -2.3393 -0.5721 0.0347 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02535548 > 36.1923 > 7.69609e-05 > 1 > ZINC02535548-97 $$$$ ZINC02535883 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.7372 -5.0690 1.1998 C 0 0 0 0 0 0 4.4138 -4.2591 -0.0644 C 0 0 0 0 0 0 4.7121 -5.0559 -1.3431 C 0 0 0 0 0 0 2.9797 -3.7488 -0.0476 C 0 0 0 0 0 0 1.8944 -4.6501 -0.0417 C 0 0 0 0 0 0 0.5736 -4.1650 -0.0262 C 0 0 0 0 0 0 0.3274 -2.7788 -0.0164 C 0 0 0 0 0 0 1.4073 -1.8606 -0.0221 C 0 0 0 0 0 0 2.7245 -2.3609 -0.0377 C 0 0 0 0 0 0 1.2655 -0.4899 -0.0135 O 0 0 0 0 0 0 -0.0285 0.0308 0.0020 C 0 0 0 0 0 0 0.0487 1.4762 0.0089 N 0 0 0 0 0 0 1.1563 2.2967 0.0024 C 0 0 0 0 0 0 0.6865 3.5745 0.0137 C 0 0 0 0 0 0 -0.7440 3.4696 0.0271 C 0 0 0 0 0 0 -1.1027 2.1794 0.0238 N 0 0 0 0 0 0 -1.6692 4.6711 0.0424 C 0 0 0 0 0 0 -1.2017 5.8322 0.0440 O 0 0 0 0 0 0 1.7109 4.9717 0.0111 Cl 0 0 0 0 0 0 4.5629 -4.4732 2.0966 H 0 0 0 0 0 0 4.1222 -5.9659 1.2736 H 0 0 0 0 0 0 5.7816 -5.3813 1.2103 H 0 0 0 0 0 0 5.0743 -3.3904 -0.0665 H 0 0 0 0 0 0 4.5201 -4.4510 -2.2301 H 0 0 0 0 0 0 5.7560 -5.3679 -1.3775 H 0 0 0 0 0 0 4.0956 -5.9521 -1.4140 H 0 0 0 0 0 0 2.0703 -5.7157 -0.0491 H 0 0 0 0 0 0 -0.2553 -4.8573 -0.0217 H 0 0 0 0 0 0 -0.6995 -2.4465 -0.0045 H 0 0 0 0 0 0 3.5449 -1.6584 -0.0421 H 0 0 0 0 0 0 -0.5645 -0.2766 0.9013 H 0 0 0 0 0 0 -0.5821 -0.2671 -0.8898 H 0 0 0 0 0 0 2.1632 1.9110 -0.0094 H 0 0 0 0 0 0 -2.9062 4.4675 0.0534 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02535883 > 46.8394 > 0.000110722 > 1 > ZINC02535883-98 $$$$ ZINC02535885 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0359 -0.1384 -0.0151 C 0 0 0 0 0 0 1.2875 -0.7930 -0.0341 C 0 0 0 0 0 0 2.4516 -0.0079 -0.0580 C 0 0 0 0 0 0 2.3814 1.3777 -0.0625 C 0 0 0 0 0 0 1.1446 2.0445 -0.0434 C 0 0 0 0 0 0 -0.0464 1.2843 -0.0196 C 0 0 0 0 0 0 -1.2277 1.9940 -0.0018 O 0 0 0 0 0 0 -2.4209 1.2722 0.0215 C 0 0 0 0 0 0 -3.5303 2.2020 0.0369 N 0 0 0 0 0 0 -3.5208 3.5804 0.0309 C 0 0 0 0 0 0 -4.8244 3.9725 0.0518 C 0 0 0 0 0 0 -5.5999 2.7660 0.0704 C 0 0 0 0 0 0 -4.7841 1.7041 0.0607 N 0 0 0 0 0 0 -7.1161 2.7483 0.0967 C 0 0 0 0 0 0 -7.7634 3.8196 0.1034 O 0 0 0 0 0 0 -5.3259 5.6309 0.0535 Cl 0 0 0 0 0 0 3.7488 2.0022 -0.0881 C 0 0 0 0 0 0 4.6980 0.7997 -0.3103 C 0 0 0 0 0 0 3.8752 -0.4913 -0.0798 C 0 0 0 0 0 0 -0.8506 -0.7536 0.0031 H 0 0 0 0 0 0 1.3443 -1.8714 -0.0303 H 0 0 0 0 0 0 1.0991 3.1235 -0.0468 H 0 0 0 0 0 0 -2.5214 0.6513 -0.8701 H 0 0 0 0 0 0 -2.4907 0.6584 0.9210 H 0 0 0 0 0 0 -2.6075 4.1535 0.0126 H 0 0 0 0 0 0 3.8312 2.7470 -0.8804 H 0 0 0 0 0 0 3.9392 2.4875 0.8697 H 0 0 0 0 0 0 5.0245 0.8131 -1.3509 H 0 0 0 0 0 0 5.5958 0.8475 0.3062 H 0 0 0 0 0 0 4.1137 -0.9479 0.8813 H 0 0 0 0 0 0 4.0333 -1.2289 -0.8673 H 0 0 0 0 0 0 -7.6967 1.6372 0.1115 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02535885 > 60.9256 > 0.000102508 > 1 > ZINC02535885-99 $$$$ ZINC02536653 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.1569 6.0224 -0.1706 C 0 0 0 0 0 0 5.9211 6.5984 0.2249 O 0 0 0 0 0 0 4.7939 5.8073 0.1727 C 0 0 0 0 0 0 3.5814 6.3894 0.5869 C 0 0 0 0 0 0 2.3825 5.6499 0.5664 C 0 0 0 0 0 0 2.3576 4.3050 0.1302 C 0 0 0 0 0 0 3.5789 3.7284 -0.2870 C 0 0 0 0 0 0 4.7817 4.4621 -0.2683 C 0 0 0 0 0 0 1.0996 3.5212 0.1171 C 0 0 0 0 0 0 1.0845 2.1305 0.2486 C 0 0 0 0 0 0 -0.1285 1.4134 0.2179 C 0 0 0 0 0 0 -1.3330 2.1578 0.0278 C 0 0 0 0 0 0 -2.6196 1.5640 -0.0736 C 0 0 0 0 0 0 -3.7737 2.3454 -0.2539 C 0 0 0 0 0 0 -3.6600 3.7400 -0.3420 C 0 0 0 0 0 0 -2.3958 4.3461 -0.2599 C 0 0 0 0 0 0 -1.2200 3.5728 -0.0818 C 0 0 0 0 0 0 -0.0359 4.2223 -0.0331 N 0 0 0 0 0 0 -2.3242 5.6992 -0.3599 F 0 0 0 0 0 0 -0.0392 -0.0873 0.3913 C 0 0 0 0 0 0 -1.0222 -0.7468 0.7914 O 0 0 0 0 0 0 7.4176 5.1689 0.4568 H 0 0 0 0 0 0 7.1342 5.7101 -1.2156 H 0 0 0 0 0 0 7.9492 6.7632 -0.0652 H 0 0 0 0 0 0 3.5689 7.4146 0.9252 H 0 0 0 0 0 0 1.4642 6.1180 0.8904 H 0 0 0 0 0 0 3.5950 2.7065 -0.6369 H 0 0 0 0 0 0 5.6792 3.9642 -0.6001 H 0 0 0 0 0 0 1.9945 1.5656 0.3941 H 0 0 0 0 0 0 -2.7483 0.4939 -0.0178 H 0 0 0 0 0 0 -4.7400 1.8662 -0.3217 H 0 0 0 0 0 0 -4.5369 4.3532 -0.4786 H 0 0 0 0 0 0 1.0639 -0.6345 0.1610 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02536653 > -16.9676 > 8.54604e-05 > 1 > ZINC02536653-100 $$$$ ZINC02536655 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3793 -0.2904 0.4958 C 0 0 0 0 0 0 2.3048 1.1260 0.5436 O 0 0 0 0 0 0 1.1182 1.7270 0.1817 C 0 0 0 0 0 0 -0.0306 1.0217 -0.2519 C 0 0 0 0 0 0 -1.1994 1.7224 -0.6009 C 0 0 0 0 0 0 -1.2320 3.1269 -0.5195 C 0 0 0 0 0 0 -0.1012 3.8572 -0.0900 C 0 0 0 0 0 0 1.0641 3.1333 0.2552 C 0 0 0 0 0 0 -0.1436 5.3338 0.0040 C 0 0 0 0 0 0 -1.3245 6.0290 0.2781 C 0 0 0 0 0 0 -1.3366 7.4377 0.3458 C 0 0 0 0 0 0 -0.1050 8.1211 0.1062 C 0 0 0 0 0 0 0.0359 9.5358 0.0946 C 0 0 0 0 0 0 1.2808 10.1422 -0.1468 C 0 0 0 0 0 0 2.4105 9.3467 -0.3854 C 0 0 0 0 0 0 2.2844 7.9471 -0.3895 C 0 0 0 0 0 0 1.0422 7.3230 -0.1528 C 0 0 0 0 0 0 1.0204 5.9781 -0.1977 N 0 0 0 0 0 0 1.3978 11.4905 -0.1544 F 0 0 0 0 0 0 -2.6600 8.0962 0.6677 C 0 0 0 0 0 0 -2.7039 9.2602 1.1186 O 0 0 0 0 0 0 1.6523 -0.7502 1.1666 H 0 0 0 0 0 0 2.2247 -0.6631 -0.5175 H 0 0 0 0 0 0 3.3711 -0.6088 0.8164 H 0 0 0 0 0 0 -0.0423 -0.0542 -0.3258 H 0 0 0 0 0 0 -2.0757 1.1853 -0.9323 H 0 0 0 0 0 0 -2.1347 3.6522 -0.7978 H 0 0 0 0 0 0 1.9371 3.6749 0.5884 H 0 0 0 0 0 0 -2.2554 5.5106 0.4612 H 0 0 0 0 0 0 -0.8042 10.1891 0.2658 H 0 0 0 0 0 0 3.3647 9.8148 -0.5701 H 0 0 0 0 0 0 3.1436 7.3261 -0.5808 H 0 0 0 0 0 0 -3.7016 7.4197 0.5036 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02536655 > -41.6366 > 0.000166609 > 1 > ZINC02536655-101 $$$$ ZINC02536656 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.8241 -3.2517 -0.7359 C 0 0 0 0 0 0 5.5091 -3.2249 -1.2642 O 0 0 0 0 0 0 4.5608 -3.7092 -0.3998 C 0 0 0 0 0 0 4.4850 -5.1023 -0.1810 C 0 0 0 0 0 0 3.5014 -5.6405 0.6687 C 0 0 0 0 0 0 2.5815 -4.7845 1.2993 C 0 0 0 0 0 0 2.6536 -3.3957 1.0788 C 0 0 0 0 0 0 3.6398 -2.8350 0.2364 C 0 0 0 0 0 0 3.6616 -1.3687 0.0561 C 0 0 0 0 0 0 2.5157 -0.6653 -0.3221 C 0 0 0 0 0 0 2.5342 0.7412 -0.4298 C 0 0 0 0 0 0 3.7733 1.4054 -0.1705 C 0 0 0 0 0 0 3.9715 2.8081 -0.2940 C 0 0 0 0 0 0 5.2181 3.3960 -0.0185 C 0 0 0 0 0 0 6.2949 2.5936 0.3843 C 0 0 0 0 0 0 6.1185 1.2045 0.5004 C 0 0 0 0 0 0 4.8758 0.5981 0.2224 C 0 0 0 0 0 0 4.8143 -0.7396 0.3495 N 0 0 0 0 0 0 5.3893 4.7328 -0.1421 F 0 0 0 0 0 0 1.2313 1.4181 -0.7979 C 0 0 0 0 0 0 1.0597 2.6374 -0.5873 O 0 0 0 0 0 0 6.8713 -2.7581 0.2362 H 0 0 0 0 0 0 7.1891 -4.2733 -0.6277 H 0 0 0 0 0 0 7.4969 -2.7231 -1.4107 H 0 0 0 0 0 0 5.1788 -5.7604 -0.6817 H 0 0 0 0 0 0 3.4467 -6.7072 0.8273 H 0 0 0 0 0 0 1.8170 -5.1874 1.9474 H 0 0 0 0 0 0 1.9445 -2.7384 1.5620 H 0 0 0 0 0 0 1.5901 -1.1842 -0.5322 H 0 0 0 0 0 0 3.1779 3.4663 -0.6076 H 0 0 0 0 0 0 7.2501 3.0480 0.5960 H 0 0 0 0 0 0 6.9401 0.5769 0.8016 H 0 0 0 0 0 0 0.3178 0.7065 -1.2754 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02536656 > -19.5489 > 4.32825e-05 > 1 > ZINC02536656-102 $$$$ ZINC02536658 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5623 -9.1462 0.5868 C 0 0 0 0 0 0 2.2709 -7.6640 0.3457 C 0 0 0 0 0 0 3.4484 -6.9247 0.6337 O 0 0 0 0 0 0 3.4052 -5.5539 0.4963 C 0 0 0 0 0 0 4.5771 -4.8413 0.8119 C 0 0 0 0 0 0 4.6195 -3.4376 0.7005 C 0 0 0 0 0 0 3.4917 -2.7025 0.2688 C 0 0 0 0 0 0 2.3190 -3.4248 -0.0480 C 0 0 0 0 0 0 2.2695 -4.8286 0.0617 C 0 0 0 0 0 0 3.5293 -1.2255 0.1595 C 0 0 0 0 0 0 2.3880 -0.4363 0.3259 C 0 0 0 0 0 0 2.4534 0.9670 0.2010 C 0 0 0 0 0 0 3.7207 1.5435 -0.1190 C 0 0 0 0 0 0 3.9388 2.9336 -0.3226 C 0 0 0 0 0 0 5.2152 3.4331 -0.6337 C 0 0 0 0 0 0 6.2999 2.5525 -0.7516 C 0 0 0 0 0 0 6.0977 1.1745 -0.5653 C 0 0 0 0 0 0 4.8228 0.6567 -0.2563 C 0 0 0 0 0 0 4.7277 -0.6787 -0.1166 N 0 0 0 0 0 0 5.4058 4.7593 -0.8246 F 0 0 0 0 0 0 1.1679 1.7341 0.4192 C 0 0 0 0 0 0 1.1880 2.9488 0.7090 O 0 0 0 0 0 0 1.6834 -9.7559 0.3777 H 0 0 0 0 0 0 3.3731 -9.4921 -0.0544 H 0 0 0 0 0 0 2.8553 -9.3208 1.6221 H 0 0 0 0 0 0 1.4514 -7.3415 0.9900 H 0 0 0 0 0 0 1.9712 -7.5130 -0.6925 H 0 0 0 0 0 0 5.4534 -5.3766 1.1450 H 0 0 0 0 0 0 5.5286 -2.9113 0.9518 H 0 0 0 0 0 0 1.4421 -2.8942 -0.3897 H 0 0 0 0 0 0 1.3447 -5.3204 -0.1959 H 0 0 0 0 0 0 1.4297 -0.8728 0.5701 H 0 0 0 0 0 0 3.1354 3.6485 -0.2496 H 0 0 0 0 0 0 7.2785 2.9389 -0.9904 H 0 0 0 0 0 0 6.9220 0.4881 -0.6630 H 0 0 0 0 0 0 0.0909 1.0992 0.3385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02536658 > -41.4071 > 0.000108985 > 1 > ZINC02536658-103 $$$$ ZINC02537757 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.8314 -6.7784 1.6500 C 0 0 0 0 0 0 4.9393 -6.1069 0.2750 C 0 0 0 0 0 0 4.1882 -4.8690 0.2235 N 0 0 0 0 0 0 4.6666 -3.5770 0.1436 C 0 0 0 0 0 0 3.5738 -2.7624 0.1175 C 0 0 0 0 0 0 2.4558 -3.6393 0.1828 C 0 0 0 0 0 0 2.8351 -4.9124 0.2447 N 0 0 0 0 0 0 3.5625 -1.2911 0.0384 C 0 0 0 0 0 0 2.3810 -0.5471 0.0404 C 0 0 0 0 0 0 2.4163 0.8620 -0.0309 C 0 0 0 0 0 0 3.6987 1.4865 -0.1306 C 0 0 0 0 0 0 3.8974 2.8875 -0.2561 C 0 0 0 0 0 0 5.1884 3.4391 -0.3483 C 0 0 0 0 0 0 6.3109 2.5986 -0.3223 C 0 0 0 0 0 0 6.1277 1.2101 -0.2112 C 0 0 0 0 0 0 4.8400 0.6398 -0.1197 C 0 0 0 0 0 0 4.7716 -0.7047 -0.0334 N 0 0 0 0 0 0 1.0850 1.5827 0.0067 C 0 0 0 0 0 0 1.0125 2.7916 0.3148 O 0 0 0 0 0 0 5.4072 -7.7028 1.6806 H 0 0 0 0 0 0 5.2031 -6.1216 2.4368 H 0 0 0 0 0 0 3.7943 -7.0222 1.8836 H 0 0 0 0 0 0 4.5620 -6.7709 -0.5037 H 0 0 0 0 0 0 5.9819 -5.8950 0.0365 H 0 0 0 0 0 0 5.7175 -3.3338 0.1137 H 0 0 0 0 0 0 1.4028 -3.3972 0.1858 H 0 0 0 0 0 0 1.4114 -1.0210 0.1039 H 0 0 0 0 0 0 3.0623 3.5691 -0.2879 H 0 0 0 0 0 0 5.3041 4.5100 -0.4383 H 0 0 0 0 0 0 7.3044 3.0154 -0.3918 H 0 0 0 0 0 0 6.9803 0.5523 -0.1976 H 0 0 0 0 0 0 0.0544 0.9142 -0.2407 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02537757 > -33.7897 > 0.000158104 > 1 > ZINC02537757-104 $$$$ ZINC02537994 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.4449 9.3817 -1.6982 C 0 0 0 0 0 0 -2.9531 9.1457 -0.2653 C 0 0 0 0 0 0 -2.3138 7.8494 -0.1319 N 0 0 0 0 0 0 -0.9730 7.5124 -0.2482 C 0 0 0 0 0 0 -0.9094 6.1630 -0.0202 C 0 0 0 0 0 0 -2.2546 5.7536 0.1888 C 0 0 0 0 0 0 -3.0960 6.7769 0.1249 N 0 0 0 0 0 0 0.2716 5.2754 -0.0061 C 0 0 0 0 0 0 0.1673 3.9038 -0.2495 C 0 0 0 0 0 0 1.3099 3.0758 -0.2247 C 0 0 0 0 0 0 2.5633 3.6887 0.0858 C 0 0 0 0 0 0 3.7919 2.9841 0.1945 C 0 0 0 0 0 0 4.9928 3.6494 0.5027 C 0 0 0 0 0 0 4.9889 5.0359 0.7147 C 0 0 0 0 0 0 3.7778 5.7423 0.6221 C 0 0 0 0 0 0 2.5642 5.0905 0.3159 C 0 0 0 0 0 0 1.4550 5.8556 0.2657 N 0 0 0 0 0 0 1.0993 1.6084 -0.5321 C 0 0 0 0 0 0 2.0467 0.8849 -0.9076 O 0 0 0 0 0 0 0.0910 8.5162 -0.5675 C 0 0 0 0 0 0 -3.9319 10.3520 -1.7903 H 0 0 0 0 0 0 -2.6189 9.3481 -2.4087 H 0 0 0 0 0 0 -4.1648 8.6158 -1.9895 H 0 0 0 0 0 0 -3.7913 9.1929 0.4315 H 0 0 0 0 0 0 -2.2543 9.9240 0.0404 H 0 0 0 0 0 0 -2.6361 4.7632 0.3916 H 0 0 0 0 0 0 -0.7827 3.4401 -0.4772 H 0 0 0 0 0 0 3.8375 1.9167 0.0471 H 0 0 0 0 0 0 5.9111 3.0838 0.5737 H 0 0 0 0 0 0 5.9067 5.5526 0.9517 H 0 0 0 0 0 0 3.7578 6.8057 0.7914 H 0 0 0 0 0 0 0.8780 8.0639 -1.1707 H 0 0 0 0 0 0 -0.3022 9.3591 -1.1336 H 0 0 0 0 0 0 0.5467 8.8932 0.3474 H 0 0 0 0 0 0 -0.0653 1.1556 -0.4383 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02537994 > -29.2344 > 9.95226e-05 > 1 > ZINC02537994-105 $$$$ ZINC02538908 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8851 -0.6126 0.8074 C 0 0 0 0 0 0 -1.0769 0.7215 1.4598 C 0 0 0 0 0 0 -0.2671 1.8838 1.3563 C 0 0 0 0 0 0 -0.8991 2.8117 2.1364 C 0 0 0 0 0 0 -2.0389 2.2019 2.6461 N 0 0 0 0 0 0 -2.1130 0.9065 2.2551 N 0 0 0 0 0 0 -3.0663 2.7045 3.5566 C 0 0 0 0 0 0 -3.4551 4.1578 3.3258 C 0 0 0 0 0 0 -3.9754 4.5831 2.1008 C 0 0 0 0 0 0 -4.2885 5.9439 1.8945 C 0 0 0 0 0 0 -4.0996 6.8395 2.9935 C 0 0 0 0 0 0 -4.4211 8.2226 2.9563 C 0 0 0 0 0 0 -4.2110 9.0538 4.0720 C 0 0 0 0 0 0 -3.6786 8.5164 5.2532 C 0 0 0 0 0 0 -3.3677 7.1473 5.3070 C 0 0 0 0 0 0 -3.5745 6.2993 4.1990 C 0 0 0 0 0 0 -3.2530 4.9987 4.3562 N 0 0 0 0 0 0 -4.7860 6.3358 0.5194 C 0 0 0 0 0 0 -4.6828 7.5128 0.1106 O 0 0 0 0 0 0 -0.4975 4.2221 2.4248 C 0 0 0 0 0 0 -1.7337 -0.8557 0.1678 H 0 0 0 0 0 0 -0.7914 -1.4014 1.5534 H 0 0 0 0 0 0 0.0124 -0.6247 0.1900 H 0 0 0 0 0 0 0.6401 2.0209 0.7885 H 0 0 0 0 0 0 -3.9640 2.0948 3.4489 H 0 0 0 0 0 0 -2.7095 2.5652 4.5771 H 0 0 0 0 0 0 -4.1208 3.8907 1.2806 H 0 0 0 0 0 0 -4.8409 8.6725 2.0703 H 0 0 0 0 0 0 -4.4631 10.1029 4.0087 H 0 0 0 0 0 0 -3.5148 9.1484 6.1130 H 0 0 0 0 0 0 -2.9657 6.7189 6.2099 H 0 0 0 0 0 0 -1.1240 4.9245 1.8736 H 0 0 0 0 0 0 -0.5851 4.4479 3.4875 H 0 0 0 0 0 0 0.5358 4.4012 2.1307 H 0 0 0 0 0 0 -5.2554 5.4329 -0.2107 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02538908 > -24.5052 > 6.42679e-05 > 1 > ZINC02538908-106 $$$$ ZINC02541364 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2183 3.7313 -0.3910 C 0 0 0 0 0 0 0.2042 3.9302 -0.1727 N 0 0 0 0 0 0 0.8501 5.1478 -0.3241 C 0 0 0 0 0 0 2.1680 4.9447 -0.0376 C 0 0 0 0 0 0 2.3661 3.5784 0.3028 C 0 0 0 0 0 0 1.1438 2.9659 0.2176 C 0 0 0 0 0 0 0.8065 1.5385 0.4818 C 0 0 0 0 0 0 1.7312 0.7739 0.8322 O 0 0 0 0 0 0 3.1288 5.9842 -0.0755 N 0 0 0 0 0 0 4.4549 5.9115 0.1195 C 0 0 0 0 0 0 5.1061 4.8770 0.2438 O 0 0 0 0 0 0 5.1586 7.2396 0.0653 C 0 0 0 0 0 0 4.5685 8.4038 0.6133 C 0 0 0 0 0 0 5.2506 9.6365 0.5672 C 0 0 0 0 0 0 6.5294 9.7150 -0.0164 C 0 0 0 0 0 0 7.1302 8.5587 -0.5484 C 0 0 0 0 0 0 6.4494 7.3257 -0.5020 C 0 0 0 0 0 0 7.3610 11.2254 -0.0724 Cl 0 0 0 0 0 0 -1.6834 3.3740 0.5284 H 0 0 0 0 0 0 -1.6966 4.6621 -0.6916 H 0 0 0 0 0 0 -1.3678 2.9870 -1.1739 H 0 0 0 0 0 0 0.3033 6.0298 -0.6197 H 0 0 0 0 0 0 3.2758 3.0680 0.5858 H 0 0 0 0 0 0 2.7734 6.9038 -0.2647 H 0 0 0 0 0 0 3.5983 8.3564 1.0869 H 0 0 0 0 0 0 4.7973 10.5224 0.9869 H 0 0 0 0 0 0 8.1150 8.6153 -0.9880 H 0 0 0 0 0 0 6.9166 6.4364 -0.9032 H 0 0 0 0 0 0 -0.3725 1.1361 0.3549 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC02541364 > 7.8879 > 7.92313e-05 > 1 > ZINC02541364-107 $$$$ ZINC02551024 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3861 4.7477 -2.2296 C 0 0 0 0 0 0 3.5287 3.7780 -1.5263 N 0 0 0 0 0 0 2.4544 4.2845 -0.7113 C 0 0 0 0 0 0 2.2236 5.6779 -0.5690 C 0 0 0 0 0 0 1.1717 6.1554 0.2347 C 0 0 0 0 0 0 0.3358 5.2491 0.9081 C 0 0 0 0 0 0 0.5514 3.8665 0.7749 C 0 0 0 0 0 0 1.6055 3.3761 -0.0323 C 0 0 0 0 0 0 1.8673 1.9358 -0.1962 C 0 0 0 0 0 0 2.9073 1.5270 -0.9515 C 0 0 0 0 0 0 3.7847 2.4435 -1.6735 C 0 0 0 0 0 0 4.7024 2.0223 -2.3831 O 0 0 0 0 0 0 1.0305 1.0832 0.5207 N 0 0 0 0 0 0 0.5428 -0.1530 0.2668 C 0 0 0 0 0 0 0.7097 -0.7662 -0.9997 C 0 0 0 0 0 0 0.2133 -2.0576 -1.2527 C 0 0 0 0 0 0 -0.4735 -2.7529 -0.2444 C 0 0 0 0 0 0 -0.6799 -2.1413 1.0054 C 0 0 0 0 0 0 -0.1977 -0.8395 1.2800 C 0 0 0 0 0 0 -0.5140 -0.2325 2.6358 C 0 0 0 0 0 0 -0.2279 0.9700 2.8566 O 0 0 0 0 0 0 5.1754 4.3064 -2.8390 H 0 0 0 0 0 0 3.7844 5.3601 -2.9011 H 0 0 0 0 0 0 4.8803 5.3991 -1.5090 H 0 0 0 0 0 0 2.8427 6.4086 -1.0644 H 0 0 0 0 0 0 1.0073 7.2175 0.3389 H 0 0 0 0 0 0 -0.4705 5.6044 1.5330 H 0 0 0 0 0 0 -0.1011 3.1880 1.3088 H 0 0 0 0 0 0 3.1348 0.4753 -1.0184 H 0 0 0 0 0 0 0.6532 1.3960 1.4339 H 0 0 0 0 0 0 1.2061 -0.2479 -1.8029 H 0 0 0 0 0 0 0.3563 -2.5096 -2.2222 H 0 0 0 0 0 0 -0.8588 -3.7447 -0.4274 H 0 0 0 0 0 0 -1.2299 -2.6670 1.7731 H 0 0 0 0 0 0 -1.0759 -0.9436 3.4996 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02551024 > 47.8485 > 7.06557e-05 > 1 > ZINC02551024-108 $$$$ ZINC02552538 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.0404 -5.8251 -3.7512 C 0 0 0 0 0 0 4.6400 -4.5116 -3.1538 C 0 0 0 0 0 0 4.3878 -3.2786 -3.8158 C 0 0 0 0 0 0 4.0566 -2.4214 -2.8049 C 0 0 0 0 0 0 4.1309 -3.1311 -1.6212 N 0 0 0 0 0 0 4.4781 -4.4220 -1.8447 N 0 0 0 0 0 0 3.8475 -2.6962 -0.2584 C 0 0 0 0 0 0 3.8486 -1.1828 -0.0974 C 0 0 0 0 0 0 2.7463 -0.4242 -0.4985 C 0 0 0 0 0 0 2.7657 0.9811 -0.3750 C 0 0 0 0 0 0 3.9439 1.5803 0.1713 C 0 0 0 0 0 0 4.1255 2.9806 0.3249 C 0 0 0 0 0 0 5.3096 3.5098 0.8705 C 0 0 0 0 0 0 6.3418 2.6476 1.2693 C 0 0 0 0 0 0 6.1800 1.2610 1.1102 C 0 0 0 0 0 0 5.0007 0.7131 0.5640 C 0 0 0 0 0 0 4.9521 -0.6288 0.4329 N 0 0 0 0 0 0 1.5360 1.7257 -0.8491 C 0 0 0 0 0 0 1.2744 2.8742 -0.4317 O 0 0 0 0 0 0 4.2965 -6.5922 -3.5367 H 0 0 0 0 0 0 5.1429 -5.7514 -4.8334 H 0 0 0 0 0 0 5.9947 -6.1614 -3.3462 H 0 0 0 0 0 0 4.4332 -3.0524 -4.8700 H 0 0 0 0 0 0 3.7755 -1.3767 -2.8334 H 0 0 0 0 0 0 4.5845 -3.1403 0.4117 H 0 0 0 0 0 0 2.8730 -3.0883 0.0318 H 0 0 0 0 0 0 1.8636 -0.8879 -0.9202 H 0 0 0 0 0 0 3.3593 3.6781 0.0253 H 0 0 0 0 0 0 5.4138 4.5802 0.9788 H 0 0 0 0 0 0 7.2529 3.0466 1.6891 H 0 0 0 0 0 0 6.9671 0.5864 1.4032 H 0 0 0 0 0 0 0.7729 1.1322 -1.6465 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02552538 > -23.4902 > 0.000121995 > 1 > ZINC02552538-109 $$$$ ZINC02554027 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.7313 -5.8243 -2.5249 C 0 0 0 0 0 0 5.7081 -4.7755 -2.2113 C 0 0 0 0 0 0 4.8259 -4.0898 -3.0829 C 0 0 0 0 0 0 4.0882 -3.2409 -2.3112 C 0 0 0 0 0 0 4.5628 -3.4214 -1.0146 N 0 0 0 0 0 0 5.5260 -4.3844 -0.9617 N 0 0 0 0 0 0 4.1335 -2.8091 0.2418 C 0 0 0 0 0 0 3.8864 -1.3108 0.1468 C 0 0 0 0 0 0 2.5869 -0.8028 0.2087 C 0 0 0 0 0 0 2.3564 0.5825 0.0763 C 0 0 0 0 0 0 3.4952 1.4271 -0.1115 C 0 0 0 0 0 0 3.4205 2.8337 -0.2932 C 0 0 0 0 0 0 4.5794 3.6110 -0.4733 C 0 0 0 0 0 0 5.8399 2.9954 -0.4814 C 0 0 0 0 0 0 5.9264 1.6028 -0.3160 C 0 0 0 0 0 0 4.7756 0.8080 -0.1355 C 0 0 0 0 0 0 4.9627 -0.5220 -0.0099 N 0 0 0 0 0 0 0.9150 1.0416 0.1277 C 0 0 0 0 0 0 0.6214 2.2205 0.4197 O 0 0 0 0 0 0 2.9908 -2.2994 -2.6946 C 0 0 0 0 0 0 4.7003 -4.3074 -4.7920 Cl 0 0 0 0 0 0 6.3324 -6.8211 -2.3404 H 0 0 0 0 0 0 7.0376 -5.7732 -3.5694 H 0 0 0 0 0 0 7.6228 -5.6991 -1.9106 H 0 0 0 0 0 0 4.8921 -2.9861 1.0052 H 0 0 0 0 0 0 3.2277 -3.3155 0.5745 H 0 0 0 0 0 0 1.7290 -1.4493 0.3397 H 0 0 0 0 0 0 2.4709 3.3452 -0.2993 H 0 0 0 0 0 0 4.4883 4.6801 -0.6036 H 0 0 0 0 0 0 6.7334 3.5856 -0.6187 H 0 0 0 0 0 0 6.8863 1.1135 -0.3292 H 0 0 0 0 0 0 3.3209 -1.2631 -2.6182 H 0 0 0 0 0 0 2.6705 -2.4675 -3.7221 H 0 0 0 0 0 0 2.1181 -2.4275 -2.0542 H 0 0 0 0 0 0 0.0282 0.1851 -0.0982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02554027 > -20.6801 > 8.70867e-05 > 1 > ZINC02554027-110 $$$$ ZINC02561396 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6252 -3.9981 1.6758 C 0 0 0 0 0 0 -1.8389 -3.7286 0.3874 C 0 0 0 0 0 0 -1.3254 -2.2858 0.3047 C 0 0 0 0 0 0 -0.3970 -2.0067 -1.2321 S 0 0 0 0 0 0 0.7731 -0.7064 -0.8796 C 0 0 0 0 0 0 2.0227 -0.8471 -1.3813 C 0 0 0 0 0 0 3.0815 0.1407 -1.1864 C 0 0 0 0 0 0 4.2001 0.0062 -1.6865 O 0 0 0 0 0 0 2.7177 1.2177 -0.4193 N 0 0 0 0 0 0 1.4300 1.4011 0.0628 N 0 0 0 0 0 0 0.4914 0.5313 -0.1369 C 0 0 0 0 0 0 -0.9179 0.8870 0.4462 C 0 0 0 0 0 0 -1.1231 0.5691 1.6417 O 0 0 0 0 0 0 3.6597 2.2515 -0.1312 C 0 0 0 0 0 0 4.9423 1.9640 0.3957 C 0 0 0 0 0 0 5.8389 3.0066 0.7017 C 0 0 0 0 0 0 5.4582 4.3463 0.4992 C 0 0 0 0 0 0 4.1784 4.6441 -0.0045 C 0 0 0 0 0 0 3.2819 3.6022 -0.3125 C 0 0 0 0 0 0 6.5580 5.6217 0.8741 Cl 0 0 0 0 0 0 -2.9824 -5.0271 1.7103 H 0 0 0 0 0 0 -2.0047 -3.8268 2.5560 H 0 0 0 0 0 0 -3.4911 -3.3388 1.7488 H 0 0 0 0 0 0 -2.4739 -3.9342 -0.4749 H 0 0 0 0 0 0 -0.9957 -4.4169 0.3248 H 0 0 0 0 0 0 -0.6803 -2.0700 1.1574 H 0 0 0 0 0 0 -2.1623 -1.5873 0.3481 H 0 0 0 0 0 0 2.2628 -1.7303 -1.9517 H 0 0 0 0 0 0 5.2422 0.9399 0.5635 H 0 0 0 0 0 0 6.8177 2.7775 1.0949 H 0 0 0 0 0 0 3.8797 5.6712 -0.1506 H 0 0 0 0 0 0 2.2965 3.8392 -0.6892 H 0 0 0 0 0 0 -1.7180 1.4631 -0.3263 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02561396 > 92.3933 > 0.000178437 > 1 > ZINC02561396-111 $$$$ ZINC02561397 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6986 -3.9287 1.6690 C 0 0 0 0 0 0 -1.8542 -3.7131 0.4075 C 0 0 0 0 0 0 -1.3376 -2.2741 0.2866 C 0 0 0 0 0 0 -0.3399 -2.0591 -1.2166 S 0 0 0 0 0 0 0.8145 -0.7444 -0.8653 C 0 0 0 0 0 0 2.0861 -0.9059 -1.3011 C 0 0 0 0 0 0 3.1367 0.0892 -1.0988 C 0 0 0 0 0 0 4.2763 -0.0690 -1.5416 O 0 0 0 0 0 0 2.7398 1.1978 -0.3954 N 0 0 0 0 0 0 1.4301 1.4011 0.0169 N 0 0 0 0 0 0 0.5003 0.5237 -0.1901 C 0 0 0 0 0 0 -0.9358 0.9016 0.3097 C 0 0 0 0 0 0 -1.1976 0.6377 1.5074 O 0 0 0 0 0 0 3.6705 2.2424 -0.1056 C 0 0 0 0 0 0 4.9290 1.9767 0.4866 C 0 0 0 0 0 0 5.8126 3.0302 0.7935 C 0 0 0 0 0 0 5.4425 4.3620 0.5257 C 0 0 0 0 0 0 4.1854 4.6391 -0.0444 C 0 0 0 0 0 0 3.3029 3.5854 -0.3529 C 0 0 0 0 0 0 -3.5670 -3.2687 1.6739 H 0 0 0 0 0 0 -3.0568 -4.9560 1.7314 H 0 0 0 0 0 0 -2.1190 -3.7185 2.5685 H 0 0 0 0 0 0 -2.4488 -3.9567 -0.4734 H 0 0 0 0 0 0 -1.0088 -4.4015 0.4132 H 0 0 0 0 0 0 -0.7322 -2.0205 1.1578 H 0 0 0 0 0 0 -2.1756 -1.5760 0.2616 H 0 0 0 0 0 0 2.3512 -1.8125 -1.8213 H 0 0 0 0 0 0 5.2198 0.9595 0.7052 H 0 0 0 0 0 0 6.7721 2.8129 1.2383 H 0 0 0 0 0 0 6.1179 5.1703 0.7641 H 0 0 0 0 0 0 3.8903 5.6590 -0.2416 H 0 0 0 0 0 0 2.3350 3.8070 -0.7805 H 0 0 0 0 0 0 -1.7016 1.4346 -0.5261 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02561397 > 98.2916 > 0.000107609 > 1 > ZINC02561397-112 $$$$ ZINC02561398 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6458 -3.9839 1.6655 C 0 0 0 0 0 0 -1.8428 -3.7263 0.3850 C 0 0 0 0 0 0 -1.3287 -2.2841 0.2954 C 0 0 0 0 0 0 -0.3805 -2.0191 -1.2317 S 0 0 0 0 0 0 0.7844 -0.7148 -0.8763 C 0 0 0 0 0 0 2.0406 -0.8597 -1.3603 C 0 0 0 0 0 0 3.0963 0.1304 -1.1609 C 0 0 0 0 0 0 4.2214 -0.0082 -1.6451 O 0 0 0 0 0 0 2.7221 1.2145 -0.4088 N 0 0 0 0 0 0 1.4281 1.4017 0.0547 N 0 0 0 0 0 0 0.4926 0.5296 -0.1491 C 0 0 0 0 0 0 -0.9244 0.8901 0.4122 C 0 0 0 0 0 0 -1.1450 0.5835 1.6079 O 0 0 0 0 0 0 3.6600 2.2514 -0.1181 C 0 0 0 0 0 0 4.9360 1.9694 0.4278 C 0 0 0 0 0 0 5.8280 3.0156 0.7356 C 0 0 0 0 0 0 5.4493 4.3527 0.5160 C 0 0 0 0 0 0 4.1763 4.6453 -0.0066 C 0 0 0 0 0 0 3.2839 3.6003 -0.3166 C 0 0 0 0 0 0 6.3081 5.3567 0.8121 F 0 0 0 0 0 0 -3.0030 -5.0127 1.7051 H 0 0 0 0 0 0 -2.0369 -3.8041 2.5521 H 0 0 0 0 0 0 -3.5129 -3.3244 1.7209 H 0 0 0 0 0 0 -2.4663 -3.9403 -0.4836 H 0 0 0 0 0 0 -0.9986 -4.4147 0.3399 H 0 0 0 0 0 0 -0.6950 -2.0599 1.1543 H 0 0 0 0 0 0 -2.1664 -1.5856 0.3212 H 0 0 0 0 0 0 2.2885 -1.7482 -1.9191 H 0 0 0 0 0 0 5.2345 0.9472 0.6089 H 0 0 0 0 0 0 6.8022 2.7939 1.1434 H 0 0 0 0 0 0 3.8821 5.6717 -0.1647 H 0 0 0 0 0 0 2.3035 3.8337 -0.7080 H 0 0 0 0 0 0 -1.7146 1.4582 -0.3762 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02561398 > 91.785 > 0.00015692 > 1 > ZINC02561398-113 $$$$ ZINC02571495 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0088 1.4467 0.9010 C 0 0 0 0 0 0 0.9896 2.3468 1.3632 C 0 0 0 0 0 0 0.9174 3.7071 1.0121 C 0 0 0 0 0 0 -0.1357 4.1652 0.1992 C 0 0 0 0 0 0 -1.1158 3.2635 -0.2621 C 0 0 0 0 0 0 -1.0557 1.8938 0.0829 C 0 0 0 0 0 0 -2.0851 0.9598 -0.4045 C 0 0 0 0 0 0 -3.2148 1.2369 -1.2289 C 0 0 0 0 0 0 -3.8334 0.0285 -1.3780 C 0 0 0 0 0 0 -3.0960 -0.9001 -0.6737 N 0 0 0 0 0 0 -2.0281 -0.3258 -0.0803 N 0 0 0 0 0 0 -3.3149 -2.3286 -0.5039 C 0 0 0 0 0 0 -4.5663 -2.8424 -1.2347 C 0 0 0 0 0 0 -4.8002 -4.3545 -1.0565 C 0 0 0 0 0 0 -6.0502 -4.8414 -1.7923 C 0 0 0 0 0 0 -6.7240 -4.0044 -2.4333 O 0 0 0 0 0 0 2.1165 4.8116 1.5762 Cl 0 0 0 0 0 0 0.0746 0.4038 1.1773 H 0 0 0 0 0 0 1.7963 1.9915 1.9868 H 0 0 0 0 0 0 -0.1913 5.2093 -0.0704 H 0 0 0 0 0 0 -1.9165 3.6320 -0.8847 H 0 0 0 0 0 0 -3.5305 2.1770 -1.6510 H 0 0 0 0 0 0 -4.7277 -0.2437 -1.9213 H 0 0 0 0 0 0 -2.4307 -2.8541 -0.8662 H 0 0 0 0 0 0 -3.3960 -2.5363 0.5635 H 0 0 0 0 0 0 -5.4480 -2.3096 -0.8753 H 0 0 0 0 0 0 -4.4853 -2.6266 -2.3011 H 0 0 0 0 0 0 -3.9486 -4.9207 -1.4319 H 0 0 0 0 0 0 -4.9141 -4.6028 -0.0020 H 0 0 0 0 0 0 -6.3060 -6.0590 -1.6944 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02571495 > -14.4335 > 7.23693e-05 > 1 > ZINC02571495-114 $$$$ ZINC02580215 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.5297 5.3985 -1.9437 C 0 0 0 0 0 0 6.6474 6.3172 -0.6533 S 0 0 0 0 0 0 5.0890 5.5039 -0.4996 C 0 0 0 0 0 0 3.9081 6.2671 -0.4615 C 0 0 0 0 0 0 2.6576 5.6243 -0.3663 C 0 0 0 0 0 0 2.5705 4.2133 -0.3015 C 0 0 0 0 0 0 3.7703 3.4598 -0.3185 C 0 0 0 0 0 0 5.0206 4.1000 -0.4211 C 0 0 0 0 0 0 1.2185 3.5673 -0.1999 C 0 0 0 0 0 0 0.2125 4.2345 0.0676 O 0 0 0 0 0 0 1.1447 2.0751 -0.2095 C 0 0 0 0 0 0 0.7271 1.4629 0.9965 C 0 0 0 0 0 0 0.6686 0.0624 1.1174 C 0 0 0 0 0 0 1.0275 -0.7458 0.0260 C 0 0 0 0 0 0 1.4256 -0.1492 -1.1847 C 0 0 0 0 0 0 1.4763 1.2573 -1.3333 C 0 0 0 0 0 0 1.8722 1.8155 -2.6812 C 0 0 0 0 0 0 1.5729 2.9903 -2.9809 O 0 0 0 0 0 0 8.4629 5.9019 -2.1943 H 0 0 0 0 0 0 7.7624 4.3875 -1.6107 H 0 0 0 0 0 0 6.9175 5.3334 -2.8440 H 0 0 0 0 0 0 3.9575 7.3433 -0.5266 H 0 0 0 0 0 0 1.7544 6.2174 -0.3626 H 0 0 0 0 0 0 3.7439 2.3807 -0.2792 H 0 0 0 0 0 0 5.9187 3.5031 -0.4484 H 0 0 0 0 0 0 0.4573 2.0802 1.8415 H 0 0 0 0 0 0 0.3527 -0.3891 2.0458 H 0 0 0 0 0 0 0.9901 -1.8216 0.1064 H 0 0 0 0 0 0 1.6860 -0.7720 -2.0295 H 0 0 0 0 0 0 2.4898 1.0666 -3.4695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02580215 > 10.2188 > 5.38797e-05 > 1 > ZINC02580215-115 $$$$ ZINC02580236 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.7187 -2.5092 -5.1621 C 0 0 0 0 0 0 -0.8779 -1.7787 -5.6127 S 0 0 0 0 0 0 -1.5409 -1.2743 -4.0605 C 0 0 0 0 0 0 -1.7783 -2.2275 -3.0525 C 0 0 0 0 0 0 -2.2575 -1.8133 -1.7949 C 0 0 0 0 0 0 -2.4906 -0.4454 -1.5305 C 0 0 0 0 0 0 -2.2734 0.5017 -2.5605 C 0 0 0 0 0 0 -1.8023 0.0874 -3.8221 C 0 0 0 0 0 0 -2.9499 -0.0376 -0.1676 C 0 0 0 0 0 0 -3.7127 -0.7595 0.4860 O 0 0 0 0 0 0 -2.6341 1.3602 0.2759 C 0 0 0 0 0 0 -3.7938 2.0899 0.6337 C 0 0 0 0 0 0 -3.7459 3.4636 0.8987 C 0 0 0 0 0 0 -2.5268 4.1366 0.7769 C 0 0 0 0 0 0 -1.3496 3.4327 0.4552 C 0 0 0 0 0 0 -1.3437 2.0113 0.2631 C 0 0 0 0 0 0 -0.0516 1.3937 0.0615 C 0 0 0 0 0 0 1.0945 2.2057 -0.1034 C 0 0 0 0 0 0 1.0404 3.5996 0.0150 C 0 0 0 0 0 0 -0.1792 4.2065 0.3278 C 0 0 0 0 0 0 0.2357 -0.0886 0.1036 C 0 0 0 0 0 0 -0.3802 -0.8065 0.9198 O 0 0 0 0 0 0 1.2703 -2.8032 -6.0543 H 0 0 0 0 0 0 1.3161 -1.7876 -4.6029 H 0 0 0 0 0 0 0.5752 -3.3885 -4.5344 H 0 0 0 0 0 0 -1.5661 -3.2710 -3.2258 H 0 0 0 0 0 0 -2.3936 -2.5379 -1.0042 H 0 0 0 0 0 0 -2.4390 1.5534 -2.3803 H 0 0 0 0 0 0 -1.6090 0.8172 -4.5932 H 0 0 0 0 0 0 -4.7525 1.5910 0.6715 H 0 0 0 0 0 0 -4.6458 4.0016 1.1568 H 0 0 0 0 0 0 -2.4972 5.2033 0.9407 H 0 0 0 0 0 0 2.0490 1.7282 -0.2787 H 0 0 0 0 0 0 1.9390 4.1876 -0.0932 H 0 0 0 0 0 0 -0.2122 5.2773 0.4600 H 0 0 0 0 0 0 1.1248 -0.5467 -0.6492 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02580236 > 49.8745 > 6.34515e-05 > 1 > ZINC02580236-116 $$$$ ZINC02597282 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 11.1239 4.0141 0.1977 C 0 0 0 0 0 0 10.1243 3.1424 -0.3072 O 0 0 0 0 0 0 8.8089 3.5435 -0.2195 C 0 0 0 0 0 0 7.8294 2.6335 -0.6588 C 0 0 0 0 0 0 6.4615 2.9645 -0.6043 C 0 0 0 0 0 0 6.0291 4.2179 -0.1128 C 0 0 0 0 0 0 7.0183 5.1250 0.3316 C 0 0 0 0 0 0 8.3887 4.7992 0.2814 C 0 0 0 0 0 0 4.5905 4.5724 -0.0734 C 0 0 0 0 0 0 4.1526 5.9115 -0.2167 C 0 0 0 0 0 0 2.8010 6.1664 -0.1657 C 0 0 0 0 0 0 1.9444 5.1191 0.0163 N 0 0 0 0 0 0 2.4288 3.7887 0.1455 C 0 0 0 0 0 0 3.7588 3.5575 0.0998 N 0 0 0 0 0 0 1.2882 3.0371 0.2937 C 0 0 0 0 0 0 0.2107 3.9430 0.2580 C 0 0 0 0 0 0 0.5726 5.1976 0.0919 N 0 0 0 0 0 0 1.2056 1.5707 0.4548 C 0 0 0 0 0 0 2.2288 0.8574 0.4311 O 0 0 0 0 0 0 2.2420 7.5719 -0.3119 C 0 0 0 0 0 0 1.4512 7.6876 -1.3792 F 0 0 0 0 0 0 1.5960 7.9686 0.7851 F 0 0 0 0 0 0 11.1453 4.9559 -0.3521 H 0 0 0 0 0 0 10.9764 4.2169 1.2594 H 0 0 0 0 0 0 12.1007 3.5441 0.0845 H 0 0 0 0 0 0 8.1251 1.6655 -1.0355 H 0 0 0 0 0 0 5.7268 2.2424 -0.9365 H 0 0 0 0 0 0 6.7248 6.0813 0.7352 H 0 0 0 0 0 0 9.0968 5.5300 0.6385 H 0 0 0 0 0 0 4.8625 6.7118 -0.3799 H 0 0 0 0 0 0 -0.8324 3.6746 0.3495 H 0 0 0 0 0 0 3.0491 8.2855 -0.4592 H 0 0 0 0 0 0 0.0661 1.0785 0.6069 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02597282 > -12.4952 > 0.000149969 > 1 > ZINC02597282-117 $$$$ ZINC02597309 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.6309 8.7443 3.8954 C 0 0 0 0 0 0 1.2208 8.7440 3.7393 C 0 0 0 0 0 0 0.6053 7.9266 2.7622 C 0 0 0 0 0 0 1.4402 7.1263 1.9636 C 0 0 0 0 0 0 2.8087 7.1254 2.1190 C 0 0 0 0 0 0 3.4477 7.9278 3.0788 C 0 0 0 0 0 0 3.3937 6.1742 1.1116 C 0 0 0 0 0 0 2.2039 5.6279 0.4151 N 0 0 0 0 0 0 1.0555 6.1825 0.8853 C 0 0 0 0 0 0 -0.1135 5.9736 0.5557 O 0 0 0 0 0 0 2.3771 4.4671 -0.4917 C 0 0 2 0 0 0 3.1202 3.8306 -0.0090 H 0 0 0 0 0 0 2.9650 4.8547 -1.8799 C 0 0 0 0 0 0 4.4249 5.3095 -1.8473 C 0 0 0 0 0 0 5.1809 4.7831 -1.0014 O 0 0 0 0 0 0 1.1432 3.5679 -0.6333 C 0 0 0 0 0 0 0.9555 2.5013 0.2731 C 0 0 0 0 0 0 -0.1746 1.6670 0.1703 C 0 0 0 0 0 0 -1.1278 1.8965 -0.8404 C 0 0 0 0 0 0 -0.9520 2.9597 -1.7454 C 0 0 0 0 0 0 0.1784 3.7920 -1.6432 C 0 0 0 0 0 0 -1.8731 3.1764 -2.7148 F 0 0 0 0 0 0 3.0877 9.3765 4.6423 H 0 0 0 0 0 0 0.6109 9.3744 4.3691 H 0 0 0 0 0 0 -0.4663 7.9104 2.6245 H 0 0 0 0 0 0 4.5235 7.9215 3.1809 H 0 0 0 0 0 0 3.9775 5.3887 1.5922 H 0 0 0 0 0 0 4.0381 6.7294 0.4303 H 0 0 0 0 0 0 2.9476 3.9891 -2.5411 H 0 0 0 0 0 0 2.3634 5.6287 -2.3553 H 0 0 0 0 0 0 1.6829 2.3233 1.0523 H 0 0 0 0 0 0 -0.3097 0.8540 0.8675 H 0 0 0 0 0 0 -1.9971 1.2628 -0.9245 H 0 0 0 0 0 0 0.2913 4.6120 -2.3357 H 0 0 0 0 0 0 4.7553 6.1959 -2.6609 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02597309 > 11_R_8_16_13_12 > -1.71227 > 0.000106826 > 1 > 11_R_8_16_13_12 > 11_R_8_16_13_12 > ZINC02597309-118 $$$$ ZINC02608271 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.0859 1.9238 -7.1828 C 0 0 0 0 0 0 -2.6780 2.2765 -5.9558 C 0 0 0 0 0 0 -1.8708 2.3785 -4.8069 C 0 0 0 0 0 0 -0.4869 2.1335 -4.9494 C 0 0 0 0 0 0 0.0886 1.8088 -6.1301 N 0 0 0 0 0 0 -0.7002 1.6986 -7.2132 C 0 0 0 0 0 0 -2.4771 2.7900 -3.4953 C 0 0 0 0 0 0 -3.4955 3.4847 -3.4950 O 0 0 0 0 0 0 -1.8853 2.2963 -2.3979 N 0 0 0 0 0 0 -2.1547 2.4883 -1.0817 C 0 0 0 0 0 0 -1.3911 1.9487 -0.0545 C 0 0 0 0 0 0 -1.9070 2.3111 1.2271 C 0 0 0 0 0 0 -3.0072 3.0841 1.1761 C 0 0 0 0 0 0 -3.5013 3.4418 -0.4433 S 0 0 0 0 0 0 -3.5587 3.4761 2.4849 C 0 0 0 0 0 0 -2.5094 2.8948 3.4705 C 0 0 0 0 0 0 -1.5131 2.0374 2.6351 C 0 0 0 0 0 0 -0.1725 1.0934 -0.2680 C 0 0 0 0 0 0 0.1983 0.8485 -1.4433 O 0 0 0 0 0 0 -2.6797 1.8316 -8.0790 H 0 0 0 0 0 0 -3.7406 2.4652 -5.8998 H 0 0 0 0 0 0 0.1863 2.2152 -4.1080 H 0 0 0 0 0 0 -0.2099 1.4302 -8.1373 H 0 0 0 0 0 0 -1.0643 1.6929 -2.5034 H 0 0 0 0 0 0 -3.6497 4.5590 2.5711 H 0 0 0 0 0 0 -4.5408 3.0267 2.6330 H 0 0 0 0 0 0 -1.9626 3.7157 3.9350 H 0 0 0 0 0 0 -2.9706 2.3184 4.2724 H 0 0 0 0 0 0 -1.6117 0.9745 2.8571 H 0 0 0 0 0 0 -0.4748 2.3162 2.8192 H 0 0 0 0 0 0 0.4498 0.6423 0.7189 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02608271 > 2.9764 > 0.000115122 > 1 > ZINC02608271-119 $$$$ ZINC02634468 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7496 3.5591 0.2127 C 0 0 0 0 0 0 -3.5125 2.7022 -0.8797 C 0 0 0 0 0 0 -2.2853 2.0175 -0.9838 C 0 0 0 0 0 0 -1.2852 2.1871 -0.0025 C 0 0 0 0 0 0 -1.5338 3.0404 1.0928 C 0 0 0 0 0 0 -2.7579 3.7296 1.1981 C 0 0 0 0 0 0 -0.0385 1.4195 -0.0961 C 0 0 0 0 0 0 -0.0333 0.0484 -0.1330 C 0 0 0 0 0 0 1.5648 -0.6087 -0.2059 S 0 0 0 0 0 0 2.2750 0.9906 -0.1988 C 0 0 0 0 0 0 1.2983 1.9780 -0.1512 C 0 0 0 0 0 0 1.6647 3.4532 -0.1705 C 0 0 0 0 0 0 2.8762 3.7853 -0.1051 O 0 0 0 0 0 0 3.6106 1.2315 -0.2391 N 0 0 0 0 0 0 4.6652 0.4077 -0.3015 C 0 0 0 0 0 0 4.6007 -0.8234 -0.3402 O 0 0 0 0 0 0 5.9710 1.1336 -0.3220 C 0 0 0 0 0 0 7.0976 0.5288 -1.1357 C 0 0 0 0 0 0 7.1490 0.4787 0.3712 C 0 0 0 0 0 0 -4.6828 4.0964 0.2884 H 0 0 0 0 0 0 -4.2648 2.5770 -1.6435 H 0 0 0 0 0 0 -2.0991 1.3669 -1.8250 H 0 0 0 0 0 0 -0.7619 3.1891 1.8340 H 0 0 0 0 0 0 -2.9215 4.4005 2.0277 H 0 0 0 0 0 0 -0.8852 -0.6098 -0.1036 H 0 0 0 0 0 0 3.7868 2.2422 -0.2104 H 0 0 0 0 0 0 5.9214 2.2214 -0.2842 H 0 0 0 0 0 0 6.9028 -0.4037 -1.6632 H 0 0 0 0 0 0 7.7549 1.2236 -1.6532 H 0 0 0 0 0 0 7.8417 1.1392 0.8876 H 0 0 0 0 0 0 6.9885 -0.4871 0.8478 H 0 0 0 0 0 0 0.7884 4.3377 -0.2624 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02634468 > 21.5481 > 6.24829e-05 > 1 > ZINC02634468-120 $$$$ ZINC02635971 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7315 2.0461 -6.5444 C 0 0 0 0 0 0 -3.0817 2.1558 -5.0724 C 0 0 0 0 0 0 -3.1833 3.4324 -4.4754 C 0 0 0 0 0 0 -3.4773 3.5543 -3.1027 C 0 0 0 0 0 0 -3.6871 2.3963 -2.3312 C 0 0 0 0 0 0 -3.6047 1.1229 -2.9197 C 0 0 0 0 0 0 -3.2847 0.9939 -4.2873 C 0 0 0 0 0 0 -3.1293 -0.3973 -4.8737 C 0 0 0 0 0 0 -4.0174 2.5334 -0.5762 S 0 0 0 0 0 0 -5.1567 1.6732 -0.2222 O 0 0 0 0 0 0 -3.9976 3.9524 -0.1807 O 0 0 0 0 0 0 -2.6264 1.8089 0.1311 N 0 0 0 0 0 0 -1.3451 2.1280 -0.1302 C 0 0 0 0 0 0 -0.8999 3.4389 0.1512 C 0 0 0 0 0 0 0.4268 3.8218 -0.1159 C 0 0 0 0 0 0 1.3254 2.8918 -0.6664 C 0 0 0 0 0 0 0.8930 1.5809 -0.9434 C 0 0 0 0 0 0 -0.4358 1.1738 -0.6807 C 0 0 0 0 0 0 -0.8339 -0.2506 -1.0089 C 0 0 0 0 0 0 -1.9945 -0.6325 -0.7251 O 0 0 0 0 0 0 -3.4827 1.4593 -7.0729 H 0 0 0 0 0 0 -2.6772 3.0272 -7.0159 H 0 0 0 0 0 0 -1.7630 1.5600 -6.6647 H 0 0 0 0 0 0 -3.0176 4.3245 -5.0605 H 0 0 0 0 0 0 -3.5335 4.5245 -2.6326 H 0 0 0 0 0 0 -3.7468 0.2502 -2.2967 H 0 0 0 0 0 0 -3.8903 -0.5863 -5.6300 H 0 0 0 0 0 0 -2.1436 -0.5127 -5.3244 H 0 0 0 0 0 0 -3.2204 -1.1607 -4.0991 H 0 0 0 0 0 0 -2.6786 0.7898 -0.0322 H 0 0 0 0 0 0 -1.5820 4.1584 0.5798 H 0 0 0 0 0 0 0.7514 4.8273 0.1038 H 0 0 0 0 0 0 2.3459 3.1756 -0.8756 H 0 0 0 0 0 0 1.5843 0.8651 -1.3652 H 0 0 0 0 0 0 -0.0038 -1.0038 -1.5647 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02635971 > -0.126692 > 0.000194785 > 1 > ZINC02635971-121 $$$$ ZINC02650287 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0908 1.9362 -1.1684 C 0 0 0 0 0 0 -2.0670 2.8489 -0.5332 C 0 0 0 0 0 0 -0.7154 2.7995 -0.9704 C 0 0 0 0 0 0 0.2144 3.6576 -0.4276 C 0 0 0 0 0 0 -0.2001 4.5128 0.5391 N 0 0 0 0 0 0 -1.5524 4.5562 0.9278 C 0 0 0 0 0 0 -2.4507 3.6840 0.4297 N 0 0 0 0 0 0 -1.7028 5.4811 1.8754 N 0 0 0 0 0 0 -0.4589 6.0234 1.8688 C 0 0 0 0 0 0 0.5329 5.4051 1.2565 N 0 0 0 0 0 0 -0.1683 7.5594 2.6589 S 0 0 0 0 0 0 -0.5690 8.7248 1.3207 C 0 0 0 0 0 0 0.6529 8.9775 0.4354 C 0 0 0 0 0 0 1.5881 9.9122 0.9400 C 0 0 0 0 0 0 2.7612 10.2305 0.2351 C 0 0 0 0 0 0 3.0200 9.6079 -0.9948 C 0 0 0 0 0 0 2.1050 8.6707 -1.5069 C 0 0 0 0 0 0 0.9126 8.3323 -0.8201 C 0 0 0 0 0 0 0.0139 7.2949 -1.4704 C 0 0 0 0 0 0 -1.1272 7.0533 -1.0233 O 0 0 0 0 0 0 1.6605 3.7149 -0.8789 C 0 0 0 0 0 0 -2.7739 0.8966 -1.0935 H 0 0 0 0 0 0 -4.0596 2.0375 -0.6782 H 0 0 0 0 0 0 -3.2137 2.1918 -2.2208 H 0 0 0 0 0 0 -0.4216 2.1354 -1.7749 H 0 0 0 0 0 0 -1.4679 8.4175 0.7951 H 0 0 0 0 0 0 -0.8466 9.6678 1.7889 H 0 0 0 0 0 0 1.4047 10.3853 1.8929 H 0 0 0 0 0 0 3.4616 10.9441 0.6412 H 0 0 0 0 0 0 3.9186 9.8376 -1.5465 H 0 0 0 0 0 0 2.3186 8.1919 -2.4520 H 0 0 0 0 0 0 1.8750 4.7067 -1.2806 H 0 0 0 0 0 0 2.3290 3.5390 -0.0367 H 0 0 0 0 0 0 1.8683 2.9816 -1.6562 H 0 0 0 0 0 0 0.4463 6.6687 -2.4658 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02650287 > -24.2337 > 0.000101868 > 1 > ZINC02650287-122 $$$$ ZINC02654628 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.1381 4.3820 -0.0978 C 0 0 0 0 0 0 -3.8293 3.6226 -0.0540 C 0 0 0 0 0 0 -2.7809 4.0586 0.7818 C 0 0 0 0 0 0 -1.5642 3.3485 0.8164 C 0 0 0 0 0 0 -1.3805 2.1966 0.0206 C 0 0 0 0 0 0 -2.4305 1.7732 -0.8208 C 0 0 0 0 0 0 -3.6486 2.4790 -0.8584 C 0 0 0 0 0 0 -0.1119 1.4596 0.0696 C 0 0 0 0 0 0 0.1069 0.0993 0.1393 C 0 0 0 0 0 0 1.8083 -0.2851 0.1440 S 0 0 0 0 0 0 2.1769 1.4315 0.0862 C 0 0 0 0 0 0 1.0816 2.1960 0.0801 N 0 0 0 0 0 0 3.5614 1.9070 0.0261 C 0 0 0 0 0 0 4.5637 1.1306 -0.5940 C 0 0 0 0 0 0 5.8779 1.6201 -0.6377 C 0 0 0 0 0 0 6.1515 2.8690 -0.0574 C 0 0 0 0 0 0 5.0926 3.5741 0.5381 C 0 0 0 0 0 0 3.8332 3.1097 0.5854 N 0 0 0 0 0 0 -0.9008 -1.0138 0.2017 C 0 0 0 0 0 0 -1.0887 -1.7364 -1.1347 C 0 0 0 0 0 0 -0.9151 -1.0870 -2.1898 O 0 0 0 0 0 0 -5.1092 5.1311 -0.8891 H 0 0 0 0 0 0 -5.9701 3.7050 -0.2936 H 0 0 0 0 0 0 -5.3284 4.8856 0.8500 H 0 0 0 0 0 0 -2.9004 4.9369 1.3980 H 0 0 0 0 0 0 -0.7601 3.6833 1.4551 H 0 0 0 0 0 0 -2.2942 0.9041 -1.4503 H 0 0 0 0 0 0 -4.4352 2.1323 -1.5124 H 0 0 0 0 0 0 4.3201 0.1791 -1.0445 H 0 0 0 0 0 0 6.6616 1.0476 -1.1117 H 0 0 0 0 0 0 7.1480 3.2829 -0.0711 H 0 0 0 0 0 0 5.2646 4.5385 0.9928 H 0 0 0 0 0 0 -0.5922 -1.7475 0.9453 H 0 0 0 0 0 0 -1.8712 -0.6405 0.5241 H 0 0 0 0 0 0 -1.4273 -2.9376 -1.0735 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02654628 > -19.9061 > 7.36613e-05 > 1 > ZINC02654628-123 $$$$ ZINC02656410 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.1399 3.1795 0.3735 C 0 0 0 0 0 0 4.1470 1.8586 -0.3192 C 0 0 0 0 0 0 3.2167 0.8719 -0.5021 C 0 0 0 0 0 0 3.8317 -0.1547 -1.2713 C 0 0 0 0 0 0 5.1071 0.2796 -1.4991 C 0 0 0 0 0 0 5.3169 1.4998 -0.9245 O 0 0 0 0 0 0 1.8386 0.8591 -0.0068 C 0 0 0 0 0 0 1.1258 1.9806 0.1761 N 0 0 0 0 0 0 -0.1193 1.5846 0.6507 N 0 0 0 0 0 0 -0.0785 0.2479 0.7231 C 0 0 0 0 0 0 1.1283 -0.2204 0.3690 N 0 0 0 0 0 0 1.5785 -1.5568 0.4531 C 0 0 0 0 0 0 2.4977 -1.9177 1.4623 C 0 0 0 0 0 0 2.9706 -3.2418 1.5494 C 0 0 0 0 0 0 2.5257 -4.2107 0.6287 C 0 0 0 0 0 0 1.6083 -3.8537 -0.3789 C 0 0 0 0 0 0 1.1371 -2.5298 -0.4679 C 0 0 0 0 0 0 -1.3774 -0.7583 1.3606 S 0 0 0 0 0 0 -2.6861 -0.2005 0.2206 C 0 0 0 0 0 0 -2.5145 -0.4521 -1.2779 C 0 0 0 0 0 0 -1.3877 -0.7963 -1.6969 O 0 0 0 0 0 0 3.7421 3.0817 1.3835 H 0 0 0 0 0 0 5.1440 3.5975 0.4402 H 0 0 0 0 0 0 3.5098 3.8877 -0.1650 H 0 0 0 0 0 0 3.3937 -1.0798 -1.6172 H 0 0 0 0 0 0 5.9533 -0.1319 -2.0292 H 0 0 0 0 0 0 2.8389 -1.1764 2.1700 H 0 0 0 0 0 0 3.6711 -3.5134 2.3250 H 0 0 0 0 0 0 2.8819 -5.2281 0.6964 H 0 0 0 0 0 0 1.2552 -4.5903 -1.0855 H 0 0 0 0 0 0 0.4327 -2.2645 -1.2436 H 0 0 0 0 0 0 -3.6170 -0.6758 0.5252 H 0 0 0 0 0 0 -2.8297 0.8709 0.3543 H 0 0 0 0 0 0 -3.5333 -0.3114 -1.9868 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02656410 > 2.99708 > 9.65648e-05 > 1 > ZINC02656410-124 $$$$ ZINC02661570 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.1858 4.1306 6.5492 C 0 0 0 0 0 0 2.2024 4.5403 5.0918 C 0 0 0 0 0 0 3.3265 4.2390 4.2930 C 0 0 0 0 0 0 3.3449 4.6036 2.9326 C 0 0 0 0 0 0 2.2355 5.2622 2.3721 C 0 0 0 0 0 0 1.1089 5.5652 3.1617 C 0 0 0 0 0 0 1.0947 5.2078 4.5252 C 0 0 0 0 0 0 2.2457 5.6870 0.6319 S 0 0 0 0 0 0 3.5685 6.2112 0.2598 O 0 0 0 0 0 0 1.0204 6.4341 0.3005 O 0 0 0 0 0 0 2.1014 4.1549 -0.1335 N 0 0 0 0 0 0 1.1321 3.2458 0.0846 C 0 0 0 0 0 0 -0.2059 3.5868 -0.2162 C 0 0 0 0 0 0 -1.2487 2.6688 0.0034 C 0 0 0 0 0 0 -0.9621 1.3954 0.5230 C 0 0 0 0 0 0 0.3682 1.0435 0.8192 C 0 0 0 0 0 0 1.4323 1.9506 0.6065 C 0 0 0 0 0 0 2.8386 1.5096 0.9554 C 0 0 0 0 0 0 3.7868 2.3024 0.7434 O 0 0 0 0 0 0 -2.8791 3.1031 -0.3625 Cl 0 0 0 0 0 0 2.7825 4.8239 7.1420 H 0 0 0 0 0 0 1.1704 4.1207 6.9455 H 0 0 0 0 0 0 2.6022 3.1294 6.6664 H 0 0 0 0 0 0 4.1721 3.7082 4.7061 H 0 0 0 0 0 0 4.1876 4.3497 2.3035 H 0 0 0 0 0 0 0.2615 6.0608 2.7120 H 0 0 0 0 0 0 0.2266 5.4359 5.1257 H 0 0 0 0 0 0 2.9824 3.6408 0.0378 H 0 0 0 0 0 0 -0.4372 4.5604 -0.6219 H 0 0 0 0 0 0 -1.7579 0.6865 0.6938 H 0 0 0 0 0 0 0.5878 0.0632 1.2181 H 0 0 0 0 0 0 3.0132 0.3766 1.4546 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02661570 > -0.282933 > 7.64878e-05 > 1 > ZINC02661570-125 $$$$ ZINC02679576 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.8218 4.3351 0.0552 C 0 0 0 0 0 0 3.9665 3.0880 0.3220 C 0 0 2 0 0 0 4.0323 2.8533 1.3858 H 0 0 0 0 0 0 4.4962 1.8571 -0.4437 C 0 0 0 0 0 0 3.6963 0.5712 -0.1452 C 0 0 0 0 0 0 2.2063 0.7966 -0.0860 C 0 0 0 0 0 0 1.6925 2.0667 -0.0257 C 0 0 0 0 0 0 -0.0395 2.0605 0.0485 S 0 0 0 0 0 0 -0.0943 0.3091 0.0024 C 0 0 0 0 0 0 1.1858 -0.2221 -0.0555 C 0 0 0 0 0 0 1.4533 -1.7116 -0.0745 C 0 0 0 0 0 0 2.6268 -2.1449 -0.0599 O 0 0 0 0 0 0 -1.2394 -0.4224 0.0292 N 0 0 0 0 0 0 -2.5254 -0.0479 0.0870 C 0 0 0 0 0 0 -2.9303 1.1168 0.1301 O 0 0 0 0 0 0 -3.4983 -1.1605 0.0974 C 0 0 0 0 0 0 -4.8664 -1.1438 0.1497 C 0 0 0 0 0 0 -5.2954 -2.5015 0.1337 C 0 0 0 0 0 0 -4.1552 -3.2516 0.0727 C 0 0 0 0 0 0 -3.0563 -2.4515 0.0499 O 0 0 0 0 0 0 2.4802 3.3336 -0.0078 C 0 0 0 0 0 0 4.4579 5.1886 0.6277 H 0 0 0 0 0 0 5.8606 4.1656 0.3394 H 0 0 0 0 0 0 4.8049 4.6086 -1.0002 H 0 0 0 0 0 0 4.4276 2.0606 -1.5130 H 0 0 0 0 0 0 5.5515 1.6853 -0.2316 H 0 0 0 0 0 0 4.0265 0.1471 0.8035 H 0 0 0 0 0 0 3.9398 -0.1747 -0.9025 H 0 0 0 0 0 0 -1.0478 -1.4287 -0.0037 H 0 0 0 0 0 0 -5.4699 -0.2493 0.1939 H 0 0 0 0 0 0 -6.3059 -2.8804 0.1631 H 0 0 0 0 0 0 -3.9441 -4.3108 0.0396 H 0 0 0 0 0 0 2.3917 3.8044 -0.9873 H 0 0 0 0 0 0 2.0468 4.0304 0.7102 H 0 0 0 0 0 0 0.4843 -2.5094 -0.0968 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02679576 > 2_R_21_4_1_3 > 22.9064 > 9.63046e-05 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC02679576-126 $$$$ ZINC02755349 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7883 -1.9896 3.2068 C 0 0 0 0 0 0 7.0953 -2.4207 3.5083 C 0 0 0 0 0 0 8.2043 -1.6718 3.0720 C 0 0 0 0 0 0 8.0084 -0.4886 2.3359 C 0 0 0 0 0 0 6.7028 -0.0557 2.0339 C 0 0 0 0 0 0 5.5873 -0.8072 2.4565 C 0 0 0 0 0 0 4.3057 -0.2963 2.1380 N 0 0 0 0 0 0 3.1681 -0.9572 1.8757 C 0 0 0 0 0 0 3.0701 -2.1802 2.0127 O 0 0 0 0 0 0 1.8933 -0.1346 1.5231 C 0 0 2 0 0 0 1.4975 0.1862 2.4863 H 0 0 0 0 0 0 0.8209 -1.0074 0.7958 C 0 0 2 0 0 0 0.7592 -2.0598 1.0750 H 0 0 0 0 0 0 1.1976 -0.7572 -0.6704 C 0 0 0 0 0 0 0.9672 0.7561 -0.5723 C 0 0 2 0 0 0 1.0678 1.3012 -1.5122 H 0 0 0 0 0 0 1.9660 1.1333 0.5606 C 0 0 2 0 0 0 1.5953 2.0121 1.0885 H 0 0 0 0 0 0 3.3532 1.5405 0.0295 C 0 0 0 0 0 0 3.6306 1.3635 -1.1736 O 0 0 0 0 0 0 -0.4225 0.7663 0.0271 C 0 0 0 0 0 0 -0.5072 -0.2801 0.8483 C 0 0 0 0 0 0 9.4592 -2.0881 3.3662 F 0 0 0 0 0 0 4.9478 -2.5701 3.5562 H 0 0 0 0 0 0 7.2476 -3.3257 4.0754 H 0 0 0 0 0 0 8.8570 0.0875 2.0009 H 0 0 0 0 0 0 6.5508 0.8528 1.4641 H 0 0 0 0 0 0 4.2863 0.6800 1.7937 H 0 0 0 0 0 0 2.2252 -1.0296 -0.9220 H 0 0 0 0 0 0 0.5252 -1.2454 -1.3776 H 0 0 0 0 0 0 -1.1651 1.5265 -0.1625 H 0 0 0 0 0 0 -1.3379 -0.5644 1.4760 H 0 0 0 0 0 0 4.1355 2.0151 0.8845 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02755349 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 27.9752 > 0.0001273 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC02755349-127 $$$$ ZINC02771827 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.9782 5.2119 -0.8613 C 0 0 0 0 0 0 5.7504 4.5700 -0.6064 C 0 0 0 0 0 0 5.2495 3.6027 -1.5115 C 0 0 0 0 0 0 5.9896 3.3005 -2.6748 C 0 0 0 0 0 0 7.2168 3.9430 -2.9287 C 0 0 0 0 0 0 7.7118 4.8976 -2.0212 C 0 0 0 0 0 0 7.9257 3.6484 -4.0448 F 0 0 0 0 0 0 4.0195 2.9162 -1.3372 N 0 0 0 0 0 0 3.2032 2.8191 -0.2766 C 0 0 0 0 0 0 3.3752 3.3993 0.7988 O 0 0 0 0 0 0 1.9635 1.9391 -0.5106 C 0 0 2 0 0 0 1.4610 2.3924 -1.3675 H 0 0 0 0 0 0 0.9258 1.9267 0.6589 C 0 0 1 0 0 0 0.7262 2.9289 1.0401 H 0 0 0 0 0 0 -0.3597 1.2614 0.0978 C 0 0 0 0 0 0 -0.0426 -0.1880 -0.3806 C 0 0 0 0 0 0 1.4454 -0.5366 -0.0915 C 0 0 1 0 0 0 1.6753 -1.5741 -0.3382 H 0 0 0 0 0 0 2.3682 0.4579 -0.8661 C 0 0 1 0 0 0 3.3877 0.2648 -0.5285 H 0 0 0 0 0 0 2.4333 0.2393 -2.3890 C 0 0 0 0 0 0 3.0005 1.1415 -3.0499 O 0 0 0 0 0 0 1.6859 -0.2509 1.3852 C 0 0 0 0 0 0 1.4398 1.0130 1.7650 C 0 0 0 0 0 0 7.3534 5.9462 -0.1647 H 0 0 0 0 0 0 5.2061 4.8366 0.2866 H 0 0 0 0 0 0 5.6141 2.5677 -3.3769 H 0 0 0 0 0 0 8.6530 5.3866 -2.2212 H 0 0 0 0 0 0 3.7116 2.3042 -2.1143 H 0 0 0 0 0 0 -0.7653 1.8472 -0.7278 H 0 0 0 0 0 0 -1.1324 1.2376 0.8665 H 0 0 0 0 0 0 -0.6954 -0.8998 0.1243 H 0 0 0 0 0 0 -0.2529 -0.2904 -1.4464 H 0 0 0 0 0 0 2.0619 -1.0198 2.0426 H 0 0 0 0 0 0 1.5907 1.3872 2.7661 H 0 0 0 0 0 0 1.9741 -0.8191 -2.8653 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02771827 > 11_R_9_19_13_12 > 13_S_11_24_15_14 > 17_R_19_23_16_18 > 19_R_21_11_17_20 > 8.72639 > 0.000124789 > 1 > 11_R_9_19_13_12 > 13_S_11_24_15_14 > 17_R_19_23_16_18 > 19_R_21_11_17_20 > 11_R_9_19_13_12 > 13_S_11_24_15_14 > 17_R_19_23_16_18 > 19_R_21_11_17_20 > ZINC02771827-128 $$$$ ZINC02782794 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2025 6.0948 -1.7238 C 0 0 0 0 0 0 3.9588 4.8552 -1.2705 C 0 0 0 0 0 0 3.5452 4.5415 0.1524 C 0 0 0 0 0 0 2.1028 4.4583 0.2735 N 0 0 0 0 0 0 1.2831 3.3619 -0.0186 C 0 0 0 0 0 0 1.6264 2.0619 -0.4451 C 0 0 0 0 0 0 0.6199 1.1086 -0.6869 C 0 0 0 0 0 0 -0.7326 1.4534 -0.5078 C 0 0 0 0 0 0 -1.0796 2.7525 -0.0891 C 0 0 0 0 0 0 -0.0868 3.7277 0.1622 C 0 0 0 0 0 0 -0.0961 5.1057 0.5747 C 0 0 0 0 0 0 1.2647 5.5023 0.6620 C 0 0 0 0 0 0 1.6715 6.7382 1.0652 N 0 0 0 0 0 0 0.6147 7.5458 1.1896 C 0 0 0 0 0 0 -0.6963 7.2318 1.1856 N 0 0 0 0 0 0 -1.0707 5.9760 0.8774 N 0 0 0 0 0 0 0.9929 9.2031 1.6899 S 0 0 0 0 0 0 1.0116 9.9760 0.0451 C 0 0 0 0 0 0 1.6950 9.2024 -1.0786 C 0 0 0 0 0 0 1.0068 8.3469 -1.6747 O 0 0 0 0 0 0 4.1022 6.9620 -1.0808 H 0 0 0 0 0 0 4.4842 6.2805 -2.7488 H 0 0 0 0 0 0 4.0350 4.0189 -1.9482 H 0 0 0 0 0 0 3.9098 5.3232 0.8207 H 0 0 0 0 0 0 3.9958 3.6056 0.4803 H 0 0 0 0 0 0 2.6629 1.7970 -0.5902 H 0 0 0 0 0 0 0.8858 0.1147 -1.0152 H 0 0 0 0 0 0 -1.5072 0.7253 -0.6984 H 0 0 0 0 0 0 -2.1182 3.0210 0.0381 H 0 0 0 0 0 0 -0.0223 10.1383 -0.2567 H 0 0 0 0 0 0 1.4736 10.9584 0.1247 H 0 0 0 0 0 0 2.8908 9.4742 -1.3180 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02782794 > -7.5623 > 0.000133719 > 1 > ZINC02782794-129 $$$$ ZINC02784310 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4538 1.3591 0.2103 C 0 0 0 0 0 0 2.4749 -0.0412 0.3651 C 0 0 0 0 0 0 1.2987 -0.7368 0.7351 C 0 0 0 0 0 0 0.1127 -0.0081 0.9730 C 0 0 0 0 0 0 0.0923 1.3908 0.8196 C 0 0 0 0 0 0 1.2615 2.0740 0.4345 C 0 0 0 0 0 0 -1.3627 2.2725 1.1060 Cl 0 0 0 0 0 0 1.3048 -2.2264 0.9249 C 0 0 0 0 0 0 0.5742 -2.7547 1.7632 O 0 0 0 0 0 0 2.1104 -2.9001 0.1000 N 0 0 0 0 0 0 2.3216 -4.2789 0.2344 N 0 0 0 0 0 0 3.5688 -4.7479 0.1668 C 0 0 0 0 0 0 4.5506 -4.0066 0.2861 O 0 0 0 0 0 0 3.7201 -6.2724 -0.0414 C 0 0 2 0 0 0 2.9282 -6.7305 0.5536 H 0 0 0 0 0 0 5.0642 -6.8253 0.5041 C 0 0 0 0 0 0 6.2163 -6.6813 -0.4783 C 0 0 0 0 0 0 6.0473 -6.4162 -1.7851 C 0 0 0 0 0 0 4.6857 -6.2304 -2.4324 C 0 0 0 0 0 0 3.5259 -6.7152 -1.5249 C 0 0 2 0 0 0 3.5328 -7.8046 -1.5379 H 0 0 0 0 0 0 2.1496 -6.3259 -2.1073 C 0 0 0 0 0 0 1.1991 -6.2020 -1.3004 O 0 0 0 0 0 0 3.3538 1.8836 -0.0757 H 0 0 0 0 0 0 3.4019 -0.5759 0.2076 H 0 0 0 0 0 0 -0.7858 -0.5291 1.2731 H 0 0 0 0 0 0 1.2424 3.1472 0.3178 H 0 0 0 0 0 0 2.7424 -2.5042 -0.5776 H 0 0 0 0 0 0 1.5556 -4.8553 -0.1389 H 0 0 0 0 0 0 5.3305 -6.3190 1.4329 H 0 0 0 0 0 0 4.9569 -7.8817 0.7488 H 0 0 0 0 0 0 7.2118 -6.8094 -0.0810 H 0 0 0 0 0 0 6.9061 -6.3063 -2.4300 H 0 0 0 0 0 0 4.6603 -6.7770 -3.3757 H 0 0 0 0 0 0 4.5600 -5.1761 -2.6826 H 0 0 0 0 0 0 2.0690 -6.1200 -3.3355 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02784310 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -42.6836 > 0.000108428 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC02784310-130 $$$$ ZINC02785158 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6967 1.6575 -0.6388 C 0 0 0 0 0 0 -4.9291 0.9866 -0.5124 C 0 0 0 0 0 0 -5.0232 -0.2039 0.2490 C 0 0 0 0 0 0 -3.8598 -0.6941 0.8738 C 0 0 0 0 0 0 -2.6302 -0.0195 0.7444 C 0 0 0 0 0 0 -2.5302 1.1684 -0.0113 C 0 0 0 0 0 0 -1.2265 1.8516 -0.1554 C 0 0 0 0 0 0 -0.1075 1.1506 -0.5439 C 0 0 0 0 0 0 1.1110 1.8467 -0.6685 C 0 0 0 0 0 0 1.2588 3.1353 -0.4313 N 0 0 0 0 0 0 0.1770 3.8454 -0.0414 C 0 0 0 0 0 0 -1.0830 3.1925 0.0980 N 0 0 0 0 0 0 -2.0799 4.0527 0.5117 N 0 0 0 0 0 0 -1.4574 5.2070 0.6184 C 0 0 0 0 0 0 -0.0888 5.1511 0.2953 C 0 0 0 0 0 0 0.8673 6.2774 0.3186 C 0 0 0 0 0 0 2.0658 6.1177 0.0127 O 0 0 0 0 0 0 -6.1785 -0.9350 0.4307 O 0 0 0 0 0 0 -7.3489 -0.5552 -0.1488 C 0 0 0 0 0 0 -7.7550 0.6637 0.2851 F 0 0 0 0 0 0 -7.2590 -0.5439 -1.5024 F 0 0 0 0 0 0 -3.6446 2.5694 -1.2171 H 0 0 0 0 0 0 -5.7885 1.4114 -1.0081 H 0 0 0 0 0 0 -3.9128 -1.5979 1.4620 H 0 0 0 0 0 0 -1.7535 -0.4118 1.2384 H 0 0 0 0 0 0 -0.1642 0.0911 -0.7635 H 0 0 0 0 0 0 2.0066 1.3184 -0.9801 H 0 0 0 0 0 0 -1.9879 6.0960 0.9299 H 0 0 0 0 0 0 -8.1197 -1.2745 0.1236 H 0 0 0 0 0 0 0.4198 7.3949 0.6572 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02785158 > -12.3717 > 0.000117467 > 1 > ZINC02785158-131 $$$$ ZINC02797974 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5241 -1.5315 0.3375 C 0 0 0 0 0 0 -2.4767 -0.3946 0.1129 C 0 0 0 0 0 0 -2.2467 1.0045 -0.0387 C 0 0 0 0 0 0 -3.4628 1.5731 -0.2746 C 0 0 0 0 0 0 -4.3717 0.5303 -0.2400 N 0 0 0 0 0 0 -3.7715 -0.6620 -0.0068 N 0 0 0 0 0 0 -5.8129 0.5663 -0.4279 C 0 0 0 0 0 0 -6.5236 1.2577 0.7265 C 0 0 0 0 0 0 -6.3062 0.8270 2.0534 C 0 0 0 0 0 0 -6.9638 1.4649 3.1234 C 0 0 0 0 0 0 -7.8448 2.5332 2.8720 C 0 0 0 0 0 0 -8.0658 2.9657 1.5509 C 0 0 0 0 0 0 -7.4079 2.3301 0.4791 C 0 0 0 0 0 0 -8.4822 3.1436 3.8987 F 0 0 0 0 0 0 -3.8487 2.9958 -0.5183 C 0 0 0 0 0 0 -1.0316 1.7328 -0.0171 N 0 0 0 0 0 0 0.1435 1.4886 0.5667 C 0 0 0 0 0 0 0.4375 0.4806 1.2178 O 0 0 0 0 0 0 1.0906 2.6802 0.3338 C 0 0 0 0 0 0 0.5656 3.6650 -0.2535 O 0 0 0 0 0 0 -1.2024 -1.5666 1.3779 H 0 0 0 0 0 0 -1.9790 -2.4914 0.0963 H 0 0 0 0 0 0 -0.6352 -1.4224 -0.2834 H 0 0 0 0 0 0 -6.0230 1.0700 -1.3714 H 0 0 0 0 0 0 -6.1912 -0.4527 -0.5216 H 0 0 0 0 0 0 -5.6237 0.0109 2.2501 H 0 0 0 0 0 0 -6.7908 1.1380 4.1378 H 0 0 0 0 0 0 -8.7409 3.7873 1.3648 H 0 0 0 0 0 0 -7.5836 2.6715 -0.5305 H 0 0 0 0 0 0 -4.4311 3.0916 -1.4336 H 0 0 0 0 0 0 -4.4420 3.3796 0.3112 H 0 0 0 0 0 0 -2.9667 3.6296 -0.6158 H 0 0 0 0 0 0 -0.9556 2.6798 -0.3922 H 0 0 0 0 0 0 2.2743 2.5752 0.7253 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02797974 > 23.2218 > 7.16072e-05 > 1 > ZINC02797974-132 $$$$ ZINC02836224 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3147 8.5230 0.0441 C 0 0 0 0 0 0 1.5459 7.6839 0.0289 C 0 0 0 0 0 0 2.8814 7.9708 0.0185 C 0 0 0 0 0 0 3.5552 6.7177 0.0062 C 0 0 0 0 0 0 2.5887 5.7486 0.0099 C 0 0 0 0 0 0 1.3543 6.3357 0.0239 O 0 0 0 0 0 0 2.7168 4.2894 0.0015 C 0 0 0 0 0 0 3.8337 3.7678 -0.0109 O 0 0 0 0 0 0 1.4631 3.5055 0.0086 C 0 0 0 0 0 0 1.4617 2.1595 0.0020 C 0 0 0 0 0 0 0.3155 1.3719 0.0082 N 0 0 0 0 0 0 0.2179 0.0235 0.0006 C 0 0 0 0 0 0 1.3376 -0.8417 -0.0169 C 0 0 0 0 0 0 1.1560 -2.2400 -0.0239 C 0 0 0 0 0 0 -0.1394 -2.8000 -0.0137 C 0 0 0 0 0 0 -1.2535 -1.9352 0.0037 C 0 0 0 0 0 0 -1.0765 -0.5378 0.0108 C 0 0 0 0 0 0 -0.3313 -4.2930 -0.0213 C 0 0 0 0 0 0 -1.4980 -4.7462 -0.0118 O 0 0 0 0 0 0 -0.5827 7.9038 0.0502 H 0 0 0 0 0 0 0.2919 9.1577 0.9298 H 0 0 0 0 0 0 0.2749 9.1648 -0.8358 H 0 0 0 0 0 0 3.3208 8.9577 0.0195 H 0 0 0 0 0 0 4.6197 6.5319 -0.0043 H 0 0 0 0 0 0 0.5303 4.0471 0.0194 H 0 0 0 0 0 0 2.3943 1.6143 -0.0088 H 0 0 0 0 0 0 -0.5760 1.8430 0.0195 H 0 0 0 0 0 0 2.3479 -0.4680 -0.0253 H 0 0 0 0 0 0 2.0100 -2.9020 -0.0373 H 0 0 0 0 0 0 -2.2460 -2.3627 0.0115 H 0 0 0 0 0 0 -1.9523 0.0919 0.0242 H 0 0 0 0 0 0 0.6810 -5.0283 -0.0368 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02836224 > 21.4502 > 6.23559e-05 > 1 > ZINC02836224-133 $$$$ ZINC02843358 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 7.3894 3.8317 -0.9602 C 0 0 0 0 0 0 8.7152 4.1658 -1.2972 C 0 0 0 0 0 0 9.3782 3.4644 -2.3213 C 0 0 0 0 0 0 8.7140 2.4306 -3.0079 C 0 0 0 0 0 0 7.3876 2.0950 -2.6719 C 0 0 0 0 0 0 6.7172 2.7950 -1.6400 C 0 0 0 0 0 0 5.3850 2.5335 -1.2350 N 0 0 0 0 0 0 4.5289 1.5582 -1.5771 C 0 0 0 0 0 0 4.7443 0.6793 -2.4154 O 0 0 0 0 0 0 3.1828 1.6547 -0.8554 C 0 0 1 0 0 0 2.7434 2.6038 -1.1714 H 0 0 0 0 0 0 2.1157 0.5542 -1.1049 C 0 0 1 0 0 0 1.6291 0.5546 -2.0800 H 0 0 0 0 0 0 2.6216 -0.7893 -0.6154 C 0 0 0 0 0 0 2.6568 -0.7375 0.7190 C 0 0 0 0 0 0 2.2045 0.6497 1.1295 C 0 0 1 0 0 0 1.8078 0.7495 2.1408 H 0 0 0 0 0 0 3.3418 1.6223 0.7061 C 0 0 2 0 0 0 4.3051 1.2152 1.0169 H 0 0 0 0 0 0 3.2726 3.0434 1.2754 C 0 0 0 0 0 0 2.4830 3.2868 2.2106 O 0 0 0 0 0 0 1.1846 0.8820 0.0390 C 0 0 0 0 0 0 0.1493 1.9733 0.0328 C 0 0 0 0 0 0 -0.2714 0.5101 0.1162 C 0 0 0 0 0 0 11.0026 3.8718 -2.7370 Cl 0 0 0 0 0 0 6.8813 4.3726 -0.1717 H 0 0 0 0 0 0 9.2198 4.9599 -0.7683 H 0 0 0 0 0 0 9.2206 1.8929 -3.7946 H 0 0 0 0 0 0 6.9034 1.3009 -3.2185 H 0 0 0 0 0 0 4.9948 3.1482 -0.5014 H 0 0 0 0 0 0 2.9325 -1.5978 -1.2593 H 0 0 0 0 0 0 3.0039 -1.4957 1.4040 H 0 0 0 0 0 0 -0.0112 2.5021 -0.9037 H 0 0 0 0 0 0 0.0782 2.5831 0.9323 H 0 0 0 0 0 0 -0.6465 0.1506 1.0719 H 0 0 0 0 0 0 -0.7240 0.0639 -0.7663 H 0 0 0 0 0 0 4.0680 3.8605 0.7527 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC02843358 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > 30.0211 > 0.000101731 > 1 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > ZINC02843358-134 $$$$ ZINC02853036 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1845 -0.8942 0.0795 C 0 0 0 0 0 0 0.0757 -0.0478 0.0309 C 0 0 0 0 0 0 -0.0520 1.3577 -0.0007 C 0 0 0 0 0 0 1.0853 2.1900 -0.0457 C 0 0 0 0 0 0 2.3631 1.5941 -0.0593 C 0 0 0 0 0 0 2.5032 0.1925 -0.0281 C 0 0 0 0 0 0 1.3619 -0.6426 0.0200 C 0 0 0 0 0 0 1.4460 -1.9926 0.0418 N 0 0 0 0 0 0 2.5804 -2.7921 0.1283 C 0 0 0 0 0 0 2.5896 -4.1268 -0.0449 C 0 0 0 0 0 0 3.8347 -4.9225 0.0685 C 0 0 0 0 0 0 4.9377 -4.3936 0.2186 O 0 0 0 0 0 0 3.7560 -6.3864 -0.0335 C 0 0 0 0 0 0 4.7949 -7.2727 -0.1696 C 0 0 0 0 0 0 4.3700 -8.6335 -0.2303 C 0 0 0 0 0 0 3.0094 -8.7705 -0.1346 C 0 0 0 0 0 0 2.2201 -7.2252 0.0360 S 0 0 0 0 0 0 0.9357 3.6879 -0.0813 C 0 0 0 0 0 0 -0.2170 4.1758 -0.0697 O 0 0 0 0 0 0 -1.2528 -1.5240 -0.8072 H 0 0 0 0 0 0 -1.1833 -1.5262 0.9676 H 0 0 0 0 0 0 -2.0764 -0.2679 0.1160 H 0 0 0 0 0 0 -1.0262 1.8255 0.0084 H 0 0 0 0 0 0 3.2357 2.2305 -0.0975 H 0 0 0 0 0 0 3.5019 -0.2110 -0.0525 H 0 0 0 0 0 0 0.5508 -2.4460 -0.0466 H 0 0 0 0 0 0 3.4940 -2.2644 0.3628 H 0 0 0 0 0 0 1.6678 -4.6336 -0.2766 H 0 0 0 0 0 0 5.8349 -6.9830 -0.2262 H 0 0 0 0 0 0 5.0701 -9.4495 -0.3388 H 0 0 0 0 0 0 2.4224 -9.6776 -0.1500 H 0 0 0 0 0 0 1.9682 4.3938 -0.1224 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02853036 > 21.0572 > 5.50173e-05 > 1 > ZINC02853036-135 $$$$ ZINC02859337 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2193 3.0426 0.4191 C 0 0 0 0 0 0 -1.1394 1.6406 0.3171 C 0 0 0 0 0 0 0.1067 1.0294 0.0903 C 0 0 0 0 0 0 1.2632 1.8191 -0.0376 C 0 0 0 0 0 0 1.2114 3.2425 0.0491 C 0 0 0 0 0 0 -0.0574 3.8306 0.2831 C 0 0 0 0 0 0 2.5449 3.7487 -0.1370 C 0 0 0 0 0 0 3.3402 2.6464 -0.3418 C 0 0 0 0 0 0 2.5905 1.4843 -0.2407 N 0 0 0 0 0 0 3.1207 0.1344 -0.3572 C 0 0 0 0 0 0 2.8617 -0.4890 -1.7254 C 0 0 0 0 0 0 3.6212 -0.1425 -2.6563 O 0 0 0 0 0 0 3.0044 5.1331 -0.1670 C 0 0 0 0 0 0 2.2565 6.0886 -0.3801 O 0 0 0 0 0 0 4.4318 5.3931 0.0467 C 0 0 0 0 0 0 5.2551 6.2447 -0.6442 C 0 0 0 0 0 0 6.5873 6.2693 -0.1326 C 0 0 0 0 0 0 6.7543 5.4532 0.9570 C 0 0 0 0 0 0 5.2704 4.6422 1.3860 S 0 0 0 0 0 0 -2.1761 3.5155 0.5858 H 0 0 0 0 0 0 -2.0282 1.0319 0.3983 H 0 0 0 0 0 0 0.1958 -0.0430 -0.0268 H 0 0 0 0 0 0 -0.1287 4.9060 0.3447 H 0 0 0 0 0 0 4.3970 2.5824 -0.5597 H 0 0 0 0 0 0 4.1945 0.1481 -0.1751 H 0 0 0 0 0 0 2.6724 -0.4903 0.4150 H 0 0 0 0 0 0 4.9431 6.8345 -1.4942 H 0 0 0 0 0 0 7.3623 6.8775 -0.5764 H 0 0 0 0 0 0 7.6492 5.2770 1.5361 H 0 0 0 0 0 0 1.9251 -1.3135 -1.8040 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02859337 > 14.0021 > 6.24548e-05 > 1 > ZINC02859337-136 $$$$ ZINC02875462 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.8318 4.7090 -0.3199 C 0 0 0 0 0 0 -0.9075 3.5795 -0.0131 C 0 0 0 0 0 0 -1.2031 2.2382 -0.0823 C 0 0 0 0 0 0 -0.0627 1.4191 0.2790 C 0 0 0 0 0 0 0.1374 0.0219 0.3623 C 0 0 0 0 0 0 1.3356 -0.4558 0.7396 N 0 0 0 0 0 0 2.3250 0.3906 1.0041 C 0 0 0 0 0 0 2.3038 1.7226 0.9845 N 0 0 0 0 0 0 1.0848 2.1983 0.6099 C 0 0 0 0 0 0 0.7310 3.9141 0.4818 S 0 0 0 0 0 0 -0.8585 -0.8401 0.0907 N 0 0 0 0 0 0 -0.9432 -2.1763 -0.0581 C 0 0 0 0 0 0 -2.0041 -2.8670 0.5637 C 0 0 0 0 0 0 -2.1432 -4.2569 0.3897 C 0 0 0 0 0 0 -1.2295 -4.9581 -0.4204 C 0 0 0 0 0 0 -0.1691 -4.2780 -1.0585 C 0 0 0 0 0 0 -0.0282 -2.8861 -0.8648 C 0 0 0 0 0 0 0.7896 -5.0265 -1.9427 C 0 0 0 0 0 0 1.6945 -4.3914 -2.5287 O 0 0 0 0 0 0 -1.4720 5.2792 -1.1767 H 0 0 0 0 0 0 -2.8341 4.3493 -0.5529 H 0 0 0 0 0 0 -1.9076 5.3884 0.5294 H 0 0 0 0 0 0 -2.1549 1.8242 -0.3785 H 0 0 0 0 0 0 3.2628 -0.0619 1.2913 H 0 0 0 0 0 0 -1.7496 -0.3827 0.0335 H 0 0 0 0 0 0 -2.7129 -2.3410 1.1843 H 0 0 0 0 0 0 -2.9495 -4.7888 0.8703 H 0 0 0 0 0 0 -1.3309 -6.0243 -0.5679 H 0 0 0 0 0 0 0.7877 -2.3750 -1.3562 H 0 0 0 0 0 0 0.6410 -6.2628 -2.0739 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02875462 > -49.8566 > 8.62156e-05 > 1 > ZINC02875462-137 $$$$ ZINC02881285 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2610 5.8130 0.0528 C 0 0 0 0 0 0 -2.3305 4.4060 -0.1186 O 0 0 0 0 0 0 -1.1527 3.6905 -0.0872 C 0 0 0 0 0 0 0.1281 4.2722 0.0818 C 0 0 0 0 0 0 1.2794 3.4626 0.0959 C 0 0 0 0 0 0 1.1679 2.0683 -0.0544 C 0 0 0 0 0 0 -0.1031 1.4675 -0.2094 C 0 0 0 0 0 0 -1.2499 2.2924 -0.2347 C 0 0 0 0 0 0 -0.2500 -0.0200 -0.3849 C 0 0 0 0 0 0 -1.2362 -0.4750 -0.9683 O 0 0 0 0 0 0 0.7112 -0.7589 0.1897 N 0 0 0 0 0 0 0.9635 -2.1603 0.2029 C 0 0 0 0 0 0 0.0111 -3.1064 -0.2568 C 0 0 0 0 0 0 0.2912 -4.4843 -0.2253 C 0 0 0 0 0 0 1.5241 -4.9384 0.2686 C 0 0 0 0 0 0 2.4739 -4.0116 0.7345 C 0 0 0 0 0 0 2.2179 -2.6203 0.7157 C 0 0 0 0 0 0 3.2960 -1.6881 1.2421 C 0 0 0 0 0 0 3.0891 -0.4505 1.2605 O 0 0 0 0 0 0 -0.8798 -5.6204 -0.7901 Cl 0 0 0 0 0 0 -1.8317 6.0754 1.0207 H 0 0 0 0 0 0 -1.6792 6.2824 -0.7415 H 0 0 0 0 0 0 -3.2673 6.2296 0.0147 H 0 0 0 0 0 0 0.2575 5.3360 0.2015 H 0 0 0 0 0 0 2.2561 3.9056 0.2250 H 0 0 0 0 0 0 2.0697 1.4695 -0.0434 H 0 0 0 0 0 0 -2.2237 1.8427 -0.3667 H 0 0 0 0 0 0 1.4858 -0.2495 0.6339 H 0 0 0 0 0 0 -0.9504 -2.8016 -0.6364 H 0 0 0 0 0 0 1.7435 -5.9948 0.2947 H 0 0 0 0 0 0 3.4207 -4.3658 1.1174 H 0 0 0 0 0 0 4.3713 -2.1807 1.6473 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02881285 > 9.3254 > 9.35044e-05 > 1 > ZINC02881285-138 $$$$ ZINC02883348 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.2370 0.5811 0.5095 C 0 0 0 0 0 0 6.4388 -0.1345 0.3421 C 0 0 0 0 0 0 7.3958 0.2794 -0.6073 C 0 0 0 0 0 0 7.1295 1.4244 -1.3868 C 0 0 0 0 0 0 5.9286 2.1429 -1.2213 C 0 0 0 0 0 0 4.9666 1.7318 -0.2697 C 0 0 0 0 0 0 3.7049 2.4874 -0.1182 C 0 0 0 0 0 0 2.5548 1.8820 0.2575 C 0 0 0 0 0 0 1.2406 2.5020 0.5288 C 0 0 0 0 0 0 1.1421 3.7536 1.1922 C 0 0 0 0 0 0 -0.1319 4.2983 1.4129 C 0 0 0 0 0 0 -1.2765 3.6526 1.0016 C 0 0 0 0 0 0 -1.2222 2.4161 0.3438 C 0 0 0 0 0 0 0.0480 1.8420 0.1085 C 0 0 0 0 0 0 0.1138 0.3211 -0.7112 Cl 0 0 0 0 0 0 -2.3640 4.3919 1.3379 O 0 0 0 0 0 0 -1.8639 5.5402 1.9742 C 0 0 0 0 0 0 -0.4629 5.4628 2.0254 O 0 0 0 0 0 0 3.7356 3.8953 -0.3598 C 0 0 0 0 0 0 3.7257 5.0379 -0.5549 N 0 0 0 0 0 0 8.6786 -0.4880 -0.7846 C 0 0 0 0 0 0 9.5015 -0.0909 -1.6395 O 0 0 0 0 0 0 4.5398 0.2346 1.2565 H 0 0 0 0 0 0 6.6444 -1.0105 0.9414 H 0 0 0 0 0 0 7.8628 1.7409 -2.1155 H 0 0 0 0 0 0 5.7610 3.0102 -1.8427 H 0 0 0 0 0 0 2.5767 0.8126 0.4049 H 0 0 0 0 0 0 2.0131 4.2858 1.5442 H 0 0 0 0 0 0 -2.1250 1.9182 0.0246 H 0 0 0 0 0 0 -2.2639 5.6032 2.9868 H 0 0 0 0 0 0 -2.1589 6.4278 1.4131 H 0 0 0 0 0 0 8.8764 -1.4964 -0.0703 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02883348 > 29.7196 > 7.28858e-05 > 1 > ZINC02883348-139 $$$$ ZINC02909357 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5281 2.7009 -1.8097 C 0 0 0 0 0 0 0.1887 1.3809 -1.6202 C 0 0 0 0 0 0 0.7989 0.7403 -2.7173 C 0 0 0 0 0 0 1.4597 -0.4911 -2.5384 C 0 0 0 0 0 0 1.5130 -1.1028 -1.2659 C 0 0 0 0 0 0 0.9069 -0.4471 -0.1667 C 0 0 0 0 0 0 0.2448 0.7834 -0.3449 C 0 0 0 0 0 0 2.2392 -2.4113 -1.0938 C 0 0 0 0 0 0 3.1292 -2.7289 -1.8861 O 0 0 0 0 0 0 1.7944 -3.1636 -0.0787 N 0 0 0 0 0 0 2.1907 -4.3947 0.4512 C 0 0 0 0 0 0 3.1861 -5.1630 -0.0624 C 0 0 0 0 0 0 3.7629 -6.4247 0.4350 C 0 0 0 0 0 0 3.9915 -6.6717 1.8063 C 0 0 0 0 0 0 4.5514 -7.8917 2.2333 C 0 0 0 0 0 0 4.8945 -8.8762 1.2893 C 0 0 0 0 0 0 4.6759 -8.6397 -0.0802 C 0 0 0 0 0 0 4.1127 -7.4193 -0.5030 C 0 0 0 0 0 0 5.4392 -10.0485 1.6952 F 0 0 0 0 0 0 1.2562 -4.6298 1.6955 C 0 0 0 0 0 0 0.5542 -3.6357 2.0133 O 0 0 0 0 0 0 -0.4556 3.3131 -0.9105 H 0 0 0 0 0 0 -0.0956 3.2638 -2.6370 H 0 0 0 0 0 0 -1.5826 2.5261 -2.0239 H 0 0 0 0 0 0 0.7648 1.1864 -3.7002 H 0 0 0 0 0 0 1.9294 -0.9763 -3.3824 H 0 0 0 0 0 0 0.9421 -0.8831 0.8233 H 0 0 0 0 0 0 -0.2187 1.2611 0.5060 H 0 0 0 0 0 0 1.0418 -2.8130 0.5174 H 0 0 0 0 0 0 3.6843 -4.8187 -0.9520 H 0 0 0 0 0 0 3.7244 -5.9239 2.5386 H 0 0 0 0 0 0 4.7076 -8.0710 3.2855 H 0 0 0 0 0 0 4.9361 -9.3964 -0.8036 H 0 0 0 0 0 0 3.9392 -7.2446 -1.5543 H 0 0 0 0 0 0 1.2459 -5.7550 2.2291 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02909357 > -17.0916 > 0.000146955 > 1 > ZINC02909357-140 $$$$ ZINC02953857 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.6090 2.7298 -1.0601 C 0 0 0 0 0 0 -1.0829 1.7609 0.0054 C 0 0 1 0 0 0 -0.3456 1.1132 -0.4713 H 0 0 0 0 0 0 -0.4079 2.4842 1.1353 C 0 0 0 0 0 0 -0.9925 2.9833 2.2731 C 0 0 0 0 0 0 -0.0682 3.6318 3.1423 C 0 0 0 0 0 0 1.2119 3.6296 2.6522 C 0 0 0 0 0 0 1.3032 2.8274 1.1068 S 0 0 0 0 0 0 -2.1646 0.8960 0.4525 N 0 0 0 0 0 0 -2.0647 -0.1454 1.2814 C 0 0 0 0 0 0 -0.9774 -0.6753 1.5289 O 0 0 0 0 0 0 -3.3403 -0.7621 1.8173 C 0 0 0 0 0 0 -3.3316 -2.1655 2.0163 C 0 0 0 0 0 0 -4.4213 -2.8377 2.5992 C 0 0 0 0 0 0 -5.5456 -2.1089 3.0169 C 0 0 0 0 0 0 -5.5749 -0.7151 2.8353 C 0 0 0 0 0 0 -4.5011 -0.0253 2.2278 C 0 0 0 0 0 0 -4.6691 1.4616 2.0666 C 0 0 0 0 0 0 -4.4609 1.9754 0.9444 O 0 0 0 0 0 0 -2.0665 2.1922 -1.8905 H 0 0 0 0 0 0 -0.8062 3.3486 -1.4599 H 0 0 0 0 0 0 -2.3664 3.3931 -0.6384 H 0 0 0 0 0 0 -2.0484 2.9005 2.5025 H 0 0 0 0 0 0 -0.3811 4.0675 4.0799 H 0 0 0 0 0 0 2.1011 4.0436 3.1007 H 0 0 0 0 0 0 -3.1120 1.3161 0.4496 H 0 0 0 0 0 0 -2.4595 -2.7353 1.7289 H 0 0 0 0 0 0 -4.3842 -3.9071 2.7405 H 0 0 0 0 0 0 -6.3828 -2.6096 3.4787 H 0 0 0 0 0 0 -6.4354 -0.1454 3.1579 H 0 0 0 0 0 0 -5.0586 2.1281 3.0476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02953857 > 2_S_9_4_1_3 > -32.8006 > 0.000163507 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC02953857-141 $$$$ ZINC02982061 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0054 3.7237 -0.4411 C 0 0 0 0 0 0 2.2693 2.2329 -0.4531 C 0 0 0 0 0 0 3.0240 1.6536 -1.4929 C 0 0 0 0 0 0 3.2621 0.2651 -1.5041 C 0 0 0 0 0 0 2.7441 -0.5638 -0.4839 C 0 0 0 0 0 0 1.9962 0.0278 0.5631 C 0 0 0 0 0 0 1.7563 1.4158 0.5744 C 0 0 0 0 0 0 3.0250 -2.0436 -0.5063 C 0 0 0 0 0 0 4.0167 -2.4715 -1.1012 O 0 0 0 0 0 0 2.1007 -2.7930 0.1088 N 0 0 0 0 0 0 1.9830 -4.1633 0.3574 C 0 0 0 0 0 0 2.8646 -5.0981 -0.0834 C 0 0 0 0 0 0 2.9187 -6.5494 0.1710 C 0 0 0 0 0 0 2.6193 -7.1139 1.4396 C 0 0 0 0 0 0 2.6896 -8.5089 1.6572 C 0 0 0 0 0 0 3.0706 -9.3196 0.5779 C 0 0 0 0 0 0 3.3669 -8.7828 -0.6574 C 0 0 0 0 0 0 3.3015 -7.4004 -0.8944 C 0 0 0 0 0 0 3.7043 -9.7789 -1.5169 O 0 0 0 0 0 0 3.5903 -10.9702 -0.7834 C 0 0 0 0 0 0 3.2117 -10.6694 0.5344 O 0 0 0 0 0 0 0.6701 -4.3162 1.2120 C 0 0 0 0 0 0 0.1782 -3.2281 1.6079 O 0 0 0 0 0 0 1.9308 4.0952 0.5811 H 0 0 0 0 0 0 2.8096 4.2656 -0.9393 H 0 0 0 0 0 0 1.0701 3.9417 -0.9566 H 0 0 0 0 0 0 3.4241 2.2671 -2.2866 H 0 0 0 0 0 0 3.8449 -0.1738 -2.3017 H 0 0 0 0 0 0 1.5974 -0.5782 1.3664 H 0 0 0 0 0 0 1.1751 1.8442 1.3780 H 0 0 0 0 0 0 1.3085 -2.3400 0.5691 H 0 0 0 0 0 0 3.6911 -4.7684 -0.6887 H 0 0 0 0 0 0 2.3221 -6.4685 2.2531 H 0 0 0 0 0 0 2.4481 -8.9318 2.6197 H 0 0 0 0 0 0 3.5316 -6.9971 -1.8686 H 0 0 0 0 0 0 2.8327 -11.6064 -1.2417 H 0 0 0 0 0 0 4.5487 -11.4895 -0.7790 H 0 0 0 0 0 0 0.2029 -5.4566 1.3902 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02982061 > -1.27774 > 0.000154119 > 1 > ZINC02982061-142 $$$$ ZINC02989007 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.0724 2.3451 1.3835 C 0 0 0 0 0 0 2.9488 3.2011 0.8382 C 0 0 0 0 0 0 3.2004 4.5190 0.4067 C 0 0 0 0 0 0 2.1480 5.3076 -0.0956 C 0 0 0 0 0 0 0.8444 4.7790 -0.1716 C 0 0 0 0 0 0 0.5790 3.4564 0.2485 C 0 0 0 0 0 0 1.6419 2.6763 0.7659 C 0 0 0 0 0 0 -0.8246 2.9142 0.1750 C 0 0 0 0 0 0 -1.7841 3.6888 0.1803 O 0 0 0 0 0 0 -0.8991 1.5818 0.0595 N 0 0 0 0 0 0 -1.9653 0.6808 0.0001 C 0 0 0 0 0 0 -3.2655 1.0482 -0.1396 C 0 0 0 0 0 0 -4.4763 0.2221 -0.2961 C 0 0 0 0 0 0 -4.5022 -0.9500 -1.0981 C 0 0 0 0 0 0 -5.6813 -1.7168 -1.2390 C 0 0 0 0 0 0 -6.8298 -1.2784 -0.5635 C 0 0 0 0 0 0 -6.8178 -0.1401 0.2149 C 0 0 0 0 0 0 -5.6567 0.6343 0.3691 C 0 0 0 0 0 0 -8.0500 0.0570 0.7511 O 0 0 0 0 0 0 -8.8382 -1.0127 0.2987 C 0 0 0 0 0 0 -8.0689 -1.8332 -0.5412 O 0 0 0 0 0 0 -1.3089 -0.7445 0.1297 C 0 0 0 0 0 0 -0.0511 -0.7425 0.0979 O 0 0 0 0 0 0 3.9218 1.2986 1.1146 H 0 0 0 0 0 0 5.0363 2.6601 0.9838 H 0 0 0 0 0 0 4.1058 2.4178 2.4705 H 0 0 0 0 0 0 4.1976 4.9298 0.4614 H 0 0 0 0 0 0 2.3376 6.3188 -0.4233 H 0 0 0 0 0 0 0.0379 5.3880 -0.5553 H 0 0 0 0 0 0 1.4601 1.6661 1.1097 H 0 0 0 0 0 0 -0.0421 1.0247 0.0765 H 0 0 0 0 0 0 -3.4911 2.0996 -0.1865 H 0 0 0 0 0 0 -3.6023 -1.2697 -1.6029 H 0 0 0 0 0 0 -5.6902 -2.6132 -1.8389 H 0 0 0 0 0 0 -5.6626 1.5197 0.9862 H 0 0 0 0 0 0 -9.1850 -1.5936 1.1537 H 0 0 0 0 0 0 -9.6959 -0.6270 -0.2524 H 0 0 0 0 0 0 -2.0498 -1.7311 0.2973 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02989007 > -1.59881 > 0.000133555 > 1 > ZINC02989007-143 $$$$ ZINC03002777 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8716 9.3277 -1.7694 C 0 0 0 0 0 0 1.4105 7.8966 -1.5695 C 0 0 0 0 0 0 0.2839 7.6285 -0.7644 C 0 0 0 0 0 0 -0.1548 6.3045 -0.5724 C 0 0 0 0 0 0 0.5257 5.2315 -1.1931 C 0 0 0 0 0 0 1.6579 5.5019 -1.9889 C 0 0 0 0 0 0 2.1003 6.8253 -2.1820 C 0 0 0 0 0 0 3.4906 7.1218 -3.1664 Cl 0 0 0 0 0 0 0.1562 3.8720 -1.0307 N 0 0 0 0 0 0 -1.0262 3.3220 -0.7197 C 0 0 0 0 0 0 -2.0255 3.9793 -0.4134 O 0 0 0 0 0 0 -1.0576 1.7715 -0.6753 C 0 0 1 0 0 0 -0.2182 1.4828 -0.0410 H 0 0 0 0 0 0 -2.3439 1.2150 -0.0047 C 0 0 0 0 0 0 -3.5320 1.1697 -0.9549 C 0 0 0 0 0 0 -3.4110 1.2385 -2.2926 C 0 0 0 0 0 0 -2.0744 1.3605 -3.0068 C 0 0 0 0 0 0 -0.8793 1.0767 -2.0631 C 0 0 1 0 0 0 -0.8637 0.0030 -1.8783 H 0 0 0 0 0 0 0.4726 1.3532 -2.7531 C 0 0 0 0 0 0 1.4127 1.7737 -2.0392 O 0 0 0 0 0 0 1.8515 9.5846 -2.8289 H 0 0 0 0 0 0 1.2330 10.0322 -1.2368 H 0 0 0 0 0 0 2.8917 9.4493 -1.4047 H 0 0 0 0 0 0 -0.2532 8.4336 -0.2861 H 0 0 0 0 0 0 -1.0135 6.1261 0.0573 H 0 0 0 0 0 0 2.1865 4.6843 -2.4617 H 0 0 0 0 0 0 0.8216 3.1590 -1.3775 H 0 0 0 0 0 0 -2.1634 0.2054 0.3633 H 0 0 0 0 0 0 -2.6104 1.8149 0.8663 H 0 0 0 0 0 0 -4.5094 1.0732 -0.5073 H 0 0 0 0 0 0 -4.2913 1.2218 -2.9172 H 0 0 0 0 0 0 -1.9924 2.3608 -3.4343 H 0 0 0 0 0 0 -2.0515 0.6624 -3.8444 H 0 0 0 0 0 0 0.5497 1.1570 -3.9827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03002777 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -21.5695 > 8.12373e-05 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC03002777-144 $$$$ ZINC03002778 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.9399 3.6074 -8.6198 C 0 0 0 0 0 0 0.9139 3.4715 -7.1094 C 0 0 0 0 0 0 2.1249 3.4604 -6.3861 C 0 0 0 0 0 0 2.1121 3.3363 -4.9842 C 0 0 0 0 0 0 0.8922 3.2317 -4.2878 C 0 0 0 0 0 0 -0.3223 3.2322 -5.0128 C 0 0 0 0 0 0 -0.3130 3.3543 -6.4163 C 0 0 0 0 0 0 -1.8141 3.3512 -7.2752 Cl 0 0 0 0 0 0 0.9675 3.0924 -2.8799 N 0 0 0 0 0 0 0.0847 3.4244 -1.9284 C 0 0 0 0 0 0 -1.0613 3.8153 -2.1692 O 0 0 0 0 0 0 0.5550 3.2011 -0.4670 C 0 0 2 0 0 0 0.9199 2.1735 -0.4338 H 0 0 0 0 0 0 -0.6059 3.3028 0.5604 C 0 0 0 0 0 0 -0.9407 4.7403 0.9314 C 0 0 0 0 0 0 -0.1104 5.7739 0.7057 C 0 0 0 0 0 0 1.2588 5.6228 0.0625 C 0 0 0 0 0 0 1.7133 4.1434 -0.0057 C 0 0 2 0 0 0 1.9801 3.8422 1.0069 H 0 0 0 0 0 0 3.0281 3.9855 -0.7980 C 0 0 0 0 0 0 3.1891 2.9274 -1.4498 O 0 0 0 0 0 0 0.3887 4.4964 -8.9272 H 0 0 0 0 0 0 1.9594 3.6934 -8.9955 H 0 0 0 0 0 0 0.4779 2.7364 -9.0850 H 0 0 0 0 0 0 3.0730 3.5485 -6.8951 H 0 0 0 0 0 0 3.0442 3.3320 -4.4323 H 0 0 0 0 0 0 -1.2692 3.1349 -4.5045 H 0 0 0 0 0 0 1.9024 2.9073 -2.4765 H 0 0 0 0 0 0 -0.3424 2.7680 1.4724 H 0 0 0 0 0 0 -1.5033 2.8200 0.1713 H 0 0 0 0 0 0 -1.8972 4.9111 1.4015 H 0 0 0 0 0 0 -0.4098 6.7764 0.9719 H 0 0 0 0 0 0 1.9870 6.2022 0.6312 H 0 0 0 0 0 0 1.2288 6.0579 -0.9374 H 0 0 0 0 0 0 3.8489 4.9243 -0.7603 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03002778 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > -22.4283 > 0.000109434 > 1 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > ZINC03002778-145 $$$$ ZINC03029536 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.1083 1.6157 6.2200 C 0 0 0 0 0 0 -3.0555 1.7525 4.6826 C 0 0 1 0 0 0 -2.0855 1.3766 4.3584 H 0 0 0 0 0 0 -4.1774 0.9294 3.9753 C 0 0 1 0 0 0 -5.1173 1.1408 4.4856 H 0 0 0 0 0 0 -4.3871 1.2717 2.4910 C 0 0 0 0 0 0 -5.4721 1.7509 2.1424 O 0 0 0 0 0 0 -3.4137 0.9310 1.6033 N 0 0 0 0 0 0 -2.4376 -0.1117 1.8599 C 0 0 0 0 0 0 -1.3325 -0.2975 0.9867 C 0 0 0 0 0 0 -0.3991 -1.3315 1.1922 C 0 0 0 0 0 0 -0.5472 -2.2123 2.2765 C 0 0 0 0 0 0 -1.6291 -2.0496 3.1578 C 0 0 0 0 0 0 -2.5595 -1.0122 2.9575 C 0 0 0 0 0 0 -3.8679 -0.8478 4.1186 S 0 0 0 0 0 0 -3.4262 1.6127 0.2930 C 0 0 0 0 0 0 -3.8997 0.7346 -0.8638 C 0 0 0 0 0 0 -5.0941 -0.0123 -0.7522 C 0 0 0 0 0 0 -5.5329 -0.8218 -1.8176 C 0 0 0 0 0 0 -4.7818 -0.8882 -3.0063 C 0 0 0 0 0 0 -3.5939 -0.1417 -3.1261 C 0 0 0 0 0 0 -3.1537 0.6683 -2.0616 C 0 0 0 0 0 0 -2.0048 1.3719 -2.2001 F 0 0 0 0 0 0 -3.0651 3.2354 4.2718 C 0 0 0 0 0 0 -3.6719 4.0438 5.0056 O 0 0 0 0 0 0 -2.3569 2.2507 6.6905 H 0 0 0 0 0 0 -4.0809 1.9229 6.6055 H 0 0 0 0 0 0 -2.9241 0.5905 6.5364 H 0 0 0 0 0 0 -1.1674 0.3468 0.1383 H 0 0 0 0 0 0 0.4333 -1.4437 0.5131 H 0 0 0 0 0 0 0.1694 -3.0038 2.4376 H 0 0 0 0 0 0 -1.7439 -2.7142 4.0010 H 0 0 0 0 0 0 -2.4418 2.0370 0.1012 H 0 0 0 0 0 0 -4.0625 2.5000 0.3051 H 0 0 0 0 0 0 -5.6827 0.0388 0.1529 H 0 0 0 0 0 0 -6.4481 -1.3877 -1.7190 H 0 0 0 0 0 0 -5.1169 -1.5078 -3.8248 H 0 0 0 0 0 0 -3.0129 -0.1856 -4.0347 H 0 0 0 0 0 0 -2.4576 3.5207 3.2170 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03029536 > 2_R_4_24_1_3 > 4_S_15_6_2_5 > 10.7753 > 0.000143377 > 1 > 2_R_4_24_1_3 > 4_S_15_6_2_5 > 2_R_4_24_1_3 > 4_S_15_6_2_5 > ZINC03029536-146 $$$$ ZINC03029537 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.0853 4.3868 2.7969 C 0 0 0 0 0 0 -4.0850 3.0379 3.5532 C 0 0 2 0 0 0 -3.0503 2.7912 3.7899 H 0 0 0 0 0 0 -4.7286 1.8458 2.7726 C 0 0 1 0 0 0 -5.8008 2.0279 2.6845 H 0 0 0 0 0 0 -4.1667 1.7324 1.3432 C 0 0 0 0 0 0 -4.7404 2.3601 0.4485 O 0 0 0 0 0 0 -3.0381 0.9972 1.1065 N 0 0 0 0 0 0 -2.2379 0.4474 2.1729 C 0 0 0 0 0 0 -0.8331 0.3099 2.0324 C 0 0 0 0 0 0 -0.0557 -0.2575 3.0617 C 0 0 0 0 0 0 -0.6670 -0.6935 4.2518 C 0 0 0 0 0 0 -2.0567 -0.5516 4.4148 C 0 0 0 0 0 0 -2.8284 0.0176 3.3860 C 0 0 0 0 0 0 -4.5421 0.2487 3.6266 S 0 0 0 0 0 0 -2.5752 0.7513 -0.2801 C 0 0 0 0 0 0 -3.6320 0.3840 -1.3189 C 0 0 0 0 0 0 -3.9338 1.2668 -2.3789 C 0 0 0 0 0 0 -4.9143 0.9234 -3.3304 C 0 0 0 0 0 0 -5.5936 -0.3063 -3.2298 C 0 0 0 0 0 0 -5.2902 -1.1918 -2.1772 C 0 0 0 0 0 0 -4.3116 -0.8493 -1.2251 C 0 0 0 0 0 0 -4.0152 -1.7166 -0.2285 F 0 0 0 0 0 0 -4.7984 3.2722 4.8871 C 0 0 0 0 0 0 -6.0352 3.4520 4.8538 O 0 0 0 0 0 0 -3.7722 5.2005 3.4528 H 0 0 0 0 0 0 -3.4071 4.3792 1.9455 H 0 0 0 0 0 0 -5.0867 4.6261 2.4367 H 0 0 0 0 0 0 -0.3280 0.6522 1.1423 H 0 0 0 0 0 0 1.0139 -0.3494 2.9423 H 0 0 0 0 0 0 -0.0734 -1.1172 5.0482 H 0 0 0 0 0 0 -2.5342 -0.8521 5.3362 H 0 0 0 0 0 0 -1.8653 -0.0748 -0.3063 H 0 0 0 0 0 0 -2.0320 1.6360 -0.6126 H 0 0 0 0 0 0 -3.4333 2.2215 -2.4478 H 0 0 0 0 0 0 -5.1535 1.6110 -4.1286 H 0 0 0 0 0 0 -6.3516 -0.5672 -3.9532 H 0 0 0 0 0 0 -5.8082 -2.1349 -2.0912 H 0 0 0 0 0 0 -4.0764 3.3449 5.9050 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03029537 > 2_S_4_24_1_3 > 4_S_15_6_2_5 > 20.8796 > 8.83469e-05 > 1 > 2_S_4_24_1_3 > 4_S_15_6_2_5 > 2_S_4_24_1_3 > 4_S_15_6_2_5 > ZINC03029537-147 $$$$ ZINC03029539 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3095 -0.7723 2.0625 C 0 0 0 0 0 0 1.0225 0.0807 2.1436 C 0 0 1 0 0 0 1.1880 0.8616 2.8854 H 0 0 0 0 0 0 0.5895 0.7382 0.7942 C 0 0 2 0 0 0 0.2876 -0.0524 0.1055 H 0 0 0 0 0 0 1.7516 1.5013 0.1328 C 0 0 0 0 0 0 2.4671 0.8952 -0.6700 O 0 0 0 0 0 0 1.9753 2.8115 0.4508 N 0 0 0 0 0 0 1.2806 3.4802 1.5211 C 0 0 0 0 0 0 1.9169 4.4903 2.2858 C 0 0 0 0 0 0 1.2227 5.1632 3.3112 C 0 0 0 0 0 0 -0.1164 4.8344 3.5934 C 0 0 0 0 0 0 -0.7577 3.8232 2.8553 C 0 0 0 0 0 0 -0.0602 3.1529 1.8347 C 0 0 0 0 0 0 -0.8407 1.8552 0.9648 S 0 0 0 0 0 0 2.9470 3.6002 -0.3406 C 0 0 0 0 0 0 2.7830 3.5774 -1.8611 C 0 0 0 0 0 0 1.4974 3.5585 -2.4503 C 0 0 0 0 0 0 1.3558 3.5457 -3.8513 C 0 0 0 0 0 0 2.4978 3.5649 -4.6744 C 0 0 0 0 0 0 3.7800 3.6034 -4.0933 C 0 0 0 0 0 0 3.9237 3.6144 -2.6927 C 0 0 0 0 0 0 5.1649 3.6778 -2.1532 F 0 0 0 0 0 0 -0.0840 -0.8231 2.6927 C 0 0 0 0 0 0 -0.5125 -1.7272 1.9428 O 0 0 0 0 0 0 3.1954 -0.1625 1.8940 H 0 0 0 0 0 0 2.4684 -1.3253 2.9895 H 0 0 0 0 0 0 2.2375 -1.5031 1.2560 H 0 0 0 0 0 0 2.9506 4.7490 2.1134 H 0 0 0 0 0 0 1.7228 5.9249 3.8914 H 0 0 0 0 0 0 -0.6468 5.3376 4.3882 H 0 0 0 0 0 0 -1.7739 3.5368 3.0854 H 0 0 0 0 0 0 2.9213 4.6555 -0.0763 H 0 0 0 0 0 0 3.9436 3.2420 -0.0789 H 0 0 0 0 0 0 0.6127 3.5397 -1.8292 H 0 0 0 0 0 0 0.3692 3.5138 -4.2911 H 0 0 0 0 0 0 2.3907 3.5493 -5.7488 H 0 0 0 0 0 0 4.6598 3.6234 -4.7182 H 0 0 0 0 0 0 -0.4298 -0.6312 3.8784 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03029539 > 2_R_4_24_1_3 > 4_R_15_6_2_5 > 19.3959 > 0.000104244 > 1 > 2_R_4_24_1_3 > 4_R_15_6_2_5 > 2_R_4_24_1_3 > 4_R_15_6_2_5 > ZINC03029539-148 $$$$ ZINC03029693 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.8131 -0.1851 1.7537 C 0 0 0 0 0 0 -0.6754 1.1729 1.1996 N 0 0 0 0 0 0 0.6456 1.6117 0.8438 C 0 0 0 0 0 0 1.6720 0.6805 0.5468 C 0 0 0 0 0 0 2.9780 1.1094 0.2215 C 0 0 0 0 0 0 3.2622 2.4912 0.1903 C 0 0 0 0 0 0 2.2539 3.4306 0.4750 C 0 0 0 0 0 0 0.9589 2.9855 0.7979 C 0 0 0 0 0 0 -0.3039 4.1489 1.1206 S 0 0 0 0 0 0 -1.6738 3.2575 0.4437 C 0 0 0 0 0 0 -2.5640 3.8692 -0.3704 C 0 0 0 0 0 0 -3.7383 3.3270 -1.0818 C 0 0 0 0 0 0 -3.7694 2.0204 -1.6207 C 0 0 0 0 0 0 -4.9150 1.5475 -2.2896 C 0 0 0 0 0 0 -6.0436 2.3770 -2.4282 C 0 0 0 0 0 0 -6.0228 3.6800 -1.8966 C 0 0 0 0 0 0 -4.8754 4.1499 -1.2278 C 0 0 0 0 0 0 -1.8163 1.8994 0.9943 C 0 0 0 0 0 0 -2.9243 1.4275 1.2647 O 0 0 0 0 0 0 4.0530 0.1035 -0.0886 C 0 0 0 0 0 0 3.7632 -1.1129 -0.0460 O 0 0 0 0 0 0 0.0665 -0.4707 2.3314 H 0 0 0 0 0 0 -1.6565 -0.2859 2.4383 H 0 0 0 0 0 0 -0.9437 -0.9074 0.9476 H 0 0 0 0 0 0 1.4867 -0.3839 0.5496 H 0 0 0 0 0 0 4.2625 2.8159 -0.0601 H 0 0 0 0 0 0 2.4775 4.4858 0.4407 H 0 0 0 0 0 0 -2.3420 4.8954 -0.6219 H 0 0 0 0 0 0 -2.9114 1.3707 -1.5308 H 0 0 0 0 0 0 -4.9242 0.5458 -2.6935 H 0 0 0 0 0 0 -6.9228 2.0127 -2.9390 H 0 0 0 0 0 0 -6.8875 4.3191 -1.9976 H 0 0 0 0 0 0 -4.8720 5.1492 -0.8178 H 0 0 0 0 0 0 5.1968 0.5199 -0.3766 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03029693 > 36.2101 > 0.0001595 > 1 > ZINC03029693-149 $$$$ ZINC03029797 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.8532 4.4144 2.1824 C 0 0 0 0 0 0 -2.8294 4.8507 1.2174 N 0 0 0 0 0 0 -1.7534 3.9411 0.9372 C 0 0 0 0 0 0 -1.9011 2.5465 1.1409 C 0 0 0 0 0 0 -0.8366 1.6532 0.8881 C 0 0 0 0 0 0 0.3949 2.1617 0.4233 C 0 0 0 0 0 0 0.5576 3.5430 0.2085 C 0 0 0 0 0 0 -0.5135 4.4182 0.4654 C 0 0 0 0 0 0 -0.3281 6.1297 0.1676 S 0 0 0 0 0 0 -1.9770 6.4929 -0.3608 C 0 0 0 0 0 0 -2.2019 7.2427 -1.4639 C 0 0 0 0 0 0 -3.4698 7.6265 -2.1150 C 0 0 0 0 0 0 -4.5928 6.7717 -2.1645 C 0 0 0 0 0 0 -5.7842 7.1824 -2.7929 C 0 0 0 0 0 0 -5.8762 8.4635 -3.3896 C 0 0 0 0 0 0 -4.7536 9.3121 -3.3417 C 0 0 0 0 0 0 -3.5636 8.9001 -2.7116 C 0 0 0 0 0 0 -6.9999 8.9464 -4.0244 O 0 0 0 0 0 0 -8.1550 8.1213 -4.0512 C 0 0 0 0 0 0 -3.0069 6.0568 0.5970 C 0 0 0 0 0 0 -3.9996 6.7506 0.8352 O 0 0 0 0 0 0 -1.0155 0.1760 1.1111 C 0 0 0 0 0 0 -2.1216 -0.2356 1.5264 O 0 0 0 0 0 0 -3.4275 3.7671 2.9497 H 0 0 0 0 0 0 -4.3137 5.2429 2.7225 H 0 0 0 0 0 0 -4.6426 3.8647 1.6691 H 0 0 0 0 0 0 -2.8333 2.1218 1.4846 H 0 0 0 0 0 0 1.2071 1.4749 0.2301 H 0 0 0 0 0 0 1.4998 3.9227 -0.1556 H 0 0 0 0 0 0 -1.3237 7.5379 -2.0184 H 0 0 0 0 0 0 -4.5492 5.7867 -1.7241 H 0 0 0 0 0 0 -6.6123 6.4911 -2.8003 H 0 0 0 0 0 0 -4.8092 10.2924 -3.7908 H 0 0 0 0 0 0 -2.7193 9.5728 -2.6821 H 0 0 0 0 0 0 -7.9675 7.1910 -4.5892 H 0 0 0 0 0 0 -8.5048 7.8925 -3.0435 H 0 0 0 0 0 0 -8.9592 8.6444 -4.5682 H 0 0 0 0 0 0 -0.0523 -0.5858 0.8735 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03029797 > 34.633 > 8.16477e-05 > 1 > ZINC03029797-150 $$$$ ZINC03029891 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3834 -3.2821 0.9758 C 0 0 0 0 0 0 -1.3125 -2.3992 0.4823 N 0 0 0 0 0 0 -0.3338 -2.9741 -0.3981 C 0 0 0 0 0 0 -0.6256 -4.1312 -1.1626 C 0 0 0 0 0 0 0.3434 -4.7119 -2.0106 C 0 0 0 0 0 0 1.6241 -4.1257 -2.0972 C 0 0 0 0 0 0 1.9295 -2.9723 -1.3510 C 0 0 0 0 0 0 0.9522 -2.4075 -0.5112 C 0 0 0 0 0 0 1.3154 -0.9565 0.3915 S 0 0 0 0 0 0 -0.2832 -0.2001 0.3439 C 0 0 0 0 0 0 -0.4210 1.1097 0.0353 C 0 0 0 0 0 0 -1.6374 1.9332 -0.1137 C 0 0 0 0 0 0 -2.8419 1.4246 -0.6469 C 0 0 0 0 0 0 -3.9743 2.2511 -0.7636 C 0 0 0 0 0 0 -3.9165 3.5953 -0.3507 C 0 0 0 0 0 0 -2.7169 4.1252 0.1848 C 0 0 0 0 0 0 -1.5919 3.2831 0.2947 C 0 0 0 0 0 0 -2.5674 5.4270 0.6128 O 0 0 0 0 0 0 -3.6950 6.2864 0.5435 C 0 0 0 0 0 0 -1.3597 -1.0778 0.8329 C 0 0 0 0 0 0 -2.2767 -0.6421 1.5349 O 0 0 0 0 0 0 0.0122 -5.9409 -2.8129 C 0 0 0 0 0 0 -1.1331 -6.4330 -2.7064 O 0 0 0 0 0 0 -2.7607 -2.9911 1.9572 H 0 0 0 0 0 0 -3.2209 -3.2822 0.2778 H 0 0 0 0 0 0 -2.0325 -4.3081 1.0911 H 0 0 0 0 0 0 -1.5991 -4.5989 -1.1296 H 0 0 0 0 0 0 2.3629 -4.5722 -2.7480 H 0 0 0 0 0 0 2.9085 -2.5252 -1.4295 H 0 0 0 0 0 0 0.4873 1.6264 -0.2365 H 0 0 0 0 0 0 -2.9060 0.3979 -0.9761 H 0 0 0 0 0 0 -4.8899 1.8483 -1.1707 H 0 0 0 0 0 0 -4.8060 4.1964 -0.4554 H 0 0 0 0 0 0 -0.6786 3.6846 0.7081 H 0 0 0 0 0 0 -4.0327 6.4179 -0.4853 H 0 0 0 0 0 0 -4.5198 5.9110 1.1507 H 0 0 0 0 0 0 -3.4225 7.2686 0.9290 H 0 0 0 0 0 0 0.8937 -6.4256 -3.5562 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03029891 > 37.6058 > 5.24646e-05 > 1 > ZINC03029891-151 $$$$ ZINC03029929 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2400 5.2400 1.9006 C 0 0 0 0 0 0 3.1052 4.0058 1.1080 N 0 0 0 0 0 0 1.8069 3.3946 1.0498 C 0 0 0 0 0 0 0.6302 4.1510 1.2761 C 0 0 0 0 0 0 -0.6461 3.5470 1.2405 C 0 0 0 0 0 0 -0.7478 2.1649 0.9743 C 0 0 0 0 0 0 0.4096 1.3992 0.7405 C 0 0 0 0 0 0 1.6727 2.0177 0.7790 C 0 0 0 0 0 0 3.1107 1.0801 0.4542 S 0 0 0 0 0 0 4.0672 2.3241 -0.3630 C 0 0 0 0 0 0 4.7252 2.0487 -1.5127 C 0 0 0 0 0 0 5.5340 2.9227 -2.3877 C 0 0 0 0 0 0 5.2272 4.2886 -2.5913 C 0 0 0 0 0 0 6.0281 5.0892 -3.4288 C 0 0 0 0 0 0 7.1462 4.5319 -4.0765 C 0 0 0 0 0 0 7.4575 3.1726 -3.8850 C 0 0 0 0 0 0 6.6567 2.3729 -3.0469 C 0 0 0 0 0 0 6.9736 1.0654 -2.8824 F 0 0 0 0 0 0 4.2007 3.5656 0.4176 C 0 0 0 0 0 0 5.2624 4.1948 0.4474 O 0 0 0 0 0 0 -1.8824 4.3697 1.4821 C 0 0 0 0 0 0 -1.7502 5.5916 1.7164 O 0 0 0 0 0 0 4.2376 5.3706 2.3225 H 0 0 0 0 0 0 3.0174 6.1097 1.2819 H 0 0 0 0 0 0 2.5600 5.2423 2.7530 H 0 0 0 0 0 0 0.6706 5.2130 1.4711 H 0 0 0 0 0 0 -1.7263 1.7061 0.9471 H 0 0 0 0 0 0 0.3226 0.3446 0.5286 H 0 0 0 0 0 0 4.5787 1.0570 -1.9147 H 0 0 0 0 0 0 4.3695 4.7337 -2.1094 H 0 0 0 0 0 0 5.7813 6.1318 -3.5699 H 0 0 0 0 0 0 7.7627 5.1448 -4.7175 H 0 0 0 0 0 0 8.3124 2.7356 -4.3781 H 0 0 0 0 0 0 -2.9964 3.8024 1.4394 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03029929 > 36.7859 > 9.37678e-05 > 1 > ZINC03029929-152 $$$$ ZINC03033730 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.8374 0.3058 -1.9488 C 0 0 0 0 0 0 -1.9416 1.5196 -2.0978 C 0 0 0 0 0 0 -0.9048 1.7967 -1.1470 C 0 0 0 0 0 0 -0.1625 2.9496 -1.3666 C 0 0 0 0 0 0 -0.4146 3.7335 -2.4543 N 0 0 0 0 0 0 -1.4456 3.4067 -3.3633 C 0 0 0 0 0 0 -2.1793 2.3010 -3.1406 N 0 0 0 0 0 0 -1.3986 4.4118 -4.2986 C 0 0 0 0 0 0 -0.3508 5.2653 -3.9053 C 0 0 0 0 0 0 0.2597 4.8857 -2.8028 N 0 0 0 0 0 0 -2.2706 4.5698 -5.4809 C 0 0 0 0 0 0 -3.1794 3.7528 -5.7319 O 0 0 0 0 0 0 0.9547 3.3902 -0.4255 C 0 0 0 0 0 0 -0.6407 0.8727 0.0424 C 0 0 0 0 0 0 -1.3607 1.2511 1.3346 C 0 0 0 0 0 0 -2.3326 2.2797 1.3676 C 0 0 0 0 0 0 -2.9842 2.6098 2.5713 C 0 0 0 0 0 0 -2.6739 1.9146 3.7547 C 0 0 0 0 0 0 -1.7118 0.8876 3.7301 C 0 0 0 0 0 0 -1.0582 0.5549 2.5279 C 0 0 0 0 0 0 0.3106 -0.9335 2.5416 Br 0 0 0 0 0 0 -3.2683 0.2634 -0.9489 H 0 0 0 0 0 0 -3.6602 0.3427 -2.6646 H 0 0 0 0 0 0 -2.2738 -0.6076 -2.1350 H 0 0 0 0 0 0 -0.0452 6.1597 -4.4297 H 0 0 0 0 0 0 1.8948 2.9277 -0.7240 H 0 0 0 0 0 0 1.0926 4.4715 -0.4363 H 0 0 0 0 0 0 0.7418 3.1201 0.6074 H 0 0 0 0 0 0 -0.9088 -0.1524 -0.2117 H 0 0 0 0 0 0 0.4323 0.8354 0.2313 H 0 0 0 0 0 0 -2.5919 2.8287 0.4732 H 0 0 0 0 0 0 -3.7235 3.3984 2.5818 H 0 0 0 0 0 0 -3.1742 2.1677 4.6779 H 0 0 0 0 0 0 -1.4714 0.3489 4.6344 H 0 0 0 0 0 0 -2.0581 5.5597 -6.2150 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M CHG 1 35 -1 M END > ZINC03033730 > -2.29192 > 8.89968e-05 > 1 > ZINC03033730-153 $$$$ ZINC03098834 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.3083 0.5134 6.5766 C 0 0 0 0 0 0 -3.0352 0.2131 5.2983 C 0 0 0 0 0 0 -3.2806 1.1477 4.1281 C 0 0 0 0 0 0 -2.0857 1.3150 3.2875 N 0 0 0 0 0 0 -1.3131 2.4674 3.2653 C 0 0 0 0 0 0 -0.4562 2.4051 2.3048 N 0 0 0 0 0 0 -0.6868 1.2030 1.7244 N 0 0 0 0 0 0 -1.6919 0.4944 2.2899 C 0 0 0 0 0 0 -2.3197 -0.9968 1.8612 S 0 0 0 0 0 0 0.0874 0.8343 0.5351 C 0 0 0 0 0 0 -0.4085 1.5802 -0.7179 C 0 0 0 0 0 0 0.5400 1.4043 -1.9011 C 0 0 0 0 0 0 1.5028 0.6155 -1.7784 O 0 0 0 0 0 0 -1.4320 3.6483 4.1699 C 0 0 0 0 0 0 -1.4877 3.4817 5.5703 C 0 0 0 0 0 0 -1.5907 4.6058 6.4137 C 0 0 0 0 0 0 -1.6284 5.9005 5.8597 C 0 0 0 0 0 0 -1.5565 6.0719 4.4633 C 0 0 0 0 0 0 -1.4541 4.9480 3.6196 C 0 0 0 0 0 0 -3.1159 -0.1983 7.3660 H 0 0 0 0 0 0 -3.7275 1.4704 6.8515 H 0 0 0 0 0 0 -2.6227 -0.7579 5.0579 H 0 0 0 0 0 0 -3.6431 2.1114 4.4865 H 0 0 0 0 0 0 -4.0904 0.7364 3.5235 H 0 0 0 0 0 0 0.0673 -0.2412 0.3566 H 0 0 0 0 0 0 1.1341 1.0834 0.7154 H 0 0 0 0 0 0 -1.3972 1.2280 -1.0086 H 0 0 0 0 0 0 -0.4881 2.6486 -0.5211 H 0 0 0 0 0 0 -1.4402 2.4911 5.9978 H 0 0 0 0 0 0 -1.6336 4.4738 7.4850 H 0 0 0 0 0 0 -1.7038 6.7632 6.5056 H 0 0 0 0 0 0 -1.5752 7.0642 4.0362 H 0 0 0 0 0 0 -1.3916 5.0810 2.5478 H 0 0 0 0 0 0 0.2791 2.0770 -2.9205 O 0 5 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03098834 > 19.2495 > 7.2741e-05 > 1 > ZINC03098834-154 $$$$ ZINC03121330 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4213 -7.1135 0.8726 C 0 0 0 0 0 0 4.6396 -6.3096 2.0022 C 0 0 0 0 0 0 5.0763 -4.9842 1.8350 C 0 0 0 0 0 0 5.2920 -4.4396 0.5508 C 0 0 0 0 0 0 5.0593 -5.2449 -0.6116 C 0 0 0 0 0 0 4.6339 -6.5819 -0.4128 C 0 0 0 0 0 0 5.2375 -4.7935 -2.0485 C 0 0 0 0 0 0 5.1026 -3.5931 -2.3721 O 0 0 0 0 0 0 5.8949 -2.7715 0.5337 S 0 0 0 0 0 0 4.5523 -1.8172 -0.2364 C 0 0 0 0 0 0 3.8433 -0.8389 0.7031 C 0 0 0 0 0 0 4.1766 -0.7420 1.8879 O 0 0 0 0 0 0 2.7404 -0.0211 0.1143 C 0 0 0 0 0 0 2.3362 -0.1651 -1.2359 C 0 0 0 0 0 0 1.2864 0.6177 -1.7545 C 0 0 0 0 0 0 0.6234 1.5512 -0.9373 C 0 0 0 0 0 0 1.0343 1.7190 0.4106 C 0 0 0 0 0 0 2.0761 0.9259 0.9275 C 0 0 0 0 0 0 0.4270 2.6404 1.2339 O 0 0 0 0 0 0 -0.3468 3.6179 0.5490 C 0 0 0 0 0 0 -1.2325 2.9270 -0.4992 C 0 0 0 0 0 0 -0.4094 2.2902 -1.4689 O 0 0 0 0 0 0 4.0933 -8.1362 0.9831 H 0 0 0 0 0 0 4.4821 -6.7074 2.9930 H 0 0 0 0 0 0 5.2572 -4.3694 2.7041 H 0 0 0 0 0 0 4.4639 -7.2066 -1.2786 H 0 0 0 0 0 0 3.8105 -2.5141 -0.6248 H 0 0 0 0 0 0 4.9635 -1.2763 -1.0882 H 0 0 0 0 0 0 2.8151 -0.8779 -1.8946 H 0 0 0 0 0 0 0.9828 0.4925 -2.7834 H 0 0 0 0 0 0 2.3722 1.0548 1.9589 H 0 0 0 0 0 0 -0.9609 4.1525 1.2736 H 0 0 0 0 0 0 0.3120 4.3497 0.0793 H 0 0 0 0 0 0 -1.8888 2.1926 -0.0300 H 0 0 0 0 0 0 -1.8684 3.6565 -1.0007 H 0 0 0 0 0 0 5.4467 -5.6722 -2.9163 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03121330 > 42.2854 > 0.000147616 > 1 > ZINC03121330-155 $$$$ ZINC03121949 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.3304 1.7195 0.0935 C 0 0 0 0 0 0 5.9546 2.3512 0.0658 C 0 0 0 0 0 0 4.8079 1.5402 0.0350 C 0 0 0 0 0 0 3.5080 2.0800 0.0171 C 0 0 0 0 0 0 3.5435 3.4767 0.0065 N 0 3 0 0 0 0 2.4616 4.3433 -0.0461 C 0 0 0 0 0 0 2.8027 5.6772 -0.0366 C 0 0 0 0 0 0 4.5293 5.9687 0.0213 S 0 0 0 0 0 0 4.6962 4.2207 0.0361 C 0 0 0 0 0 0 5.9415 3.6947 0.0694 N 0 0 0 0 0 0 1.6854 7.0208 -0.0760 S 0 0 0 0 0 0 2.0666 7.6663 -1.3380 O 0 0 0 0 0 0 0.4007 6.3044 -0.0671 O 0 0 0 0 0 0 2.2674 1.2858 0.0004 C 0 0 0 0 0 0 2.0803 0.2798 -0.9736 C 0 0 0 0 0 0 0.9011 -0.4909 -0.9964 C 0 0 0 0 0 0 -0.1047 -0.2652 -0.0386 C 0 0 0 0 0 0 0.0716 0.7286 0.9417 C 0 0 0 0 0 0 1.2527 1.4956 0.9615 C 0 0 0 0 0 0 7.6223 1.4104 -0.9101 H 0 0 0 0 0 0 8.0794 2.4217 0.4629 H 0 0 0 0 0 0 7.3435 0.8453 0.7442 H 0 0 0 0 0 0 4.9129 0.4659 0.0421 H 0 0 0 0 0 0 1.4281 4.0217 -0.0950 H 0 0 0 0 0 0 2.8407 0.1037 -1.7208 H 0 0 0 0 0 0 0.7627 -1.2516 -1.7521 H 0 0 0 0 0 0 -1.0136 -0.8508 -0.0574 H 0 0 0 0 0 0 -0.7019 0.9056 1.6765 H 0 0 0 0 0 0 1.3756 2.2542 1.7225 H 0 0 0 0 0 0 2.0499 7.7251 1.1593 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 5 1 30 -1 M END > ZINC03121949 > -87.9486 > 0.000229797 > 1 > ZINC03121949-156 $$$$ ZINC03138381 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.0050 -2.8535 -0.0715 C 0 0 0 0 0 0 -3.8395 -1.8900 -0.0086 C 0 0 0 0 0 0 -3.9573 -0.6670 0.6724 C 0 0 0 0 0 0 -2.8576 0.2062 0.7255 C 0 0 0 0 0 0 -1.6286 -0.1189 0.1103 C 0 0 0 0 0 0 -1.5030 -1.3502 -0.6098 C 0 0 0 0 0 0 -2.6224 -2.2183 -0.6371 C 0 0 0 0 0 0 -0.2630 -1.8075 -1.3518 C 0 0 0 0 0 0 0.6189 -0.9969 -1.7075 O 0 0 0 0 0 0 -0.3275 1.0755 0.3202 S 0 0 0 0 0 0 0.2132 0.7309 1.9714 C 0 0 0 0 0 0 -0.4435 1.3850 3.0339 C 0 0 0 0 0 0 -0.0520 1.1570 4.3665 C 0 0 0 0 0 0 1.0065 0.2725 4.6421 C 0 0 0 0 0 0 1.6724 -0.3770 3.5848 C 0 0 0 0 0 0 1.2909 -0.1517 2.2421 C 0 0 0 0 0 0 2.0180 -0.8745 1.1140 C 0 0 0 0 0 0 3.3042 -1.3654 1.4518 O 0 0 0 0 0 0 -5.0570 -3.3230 -1.0544 H 0 0 0 0 0 0 -4.8817 -3.6365 0.6767 H 0 0 0 0 0 0 -5.9503 -2.3428 0.1112 H 0 0 0 0 0 0 -4.8815 -0.3949 1.1588 H 0 0 0 0 0 0 -2.9510 1.1411 1.2551 H 0 0 0 0 0 0 -2.5333 -3.1560 -1.1677 H 0 0 0 0 0 0 -1.2531 2.0655 2.8193 H 0 0 0 0 0 0 -0.5637 1.6596 5.1731 H 0 0 0 0 0 0 1.3114 0.0894 5.6617 H 0 0 0 0 0 0 2.4829 -1.0563 3.8034 H 0 0 0 0 0 0 1.4071 -1.7211 0.8049 H 0 0 0 0 0 0 2.1306 -0.2162 0.2522 H 0 0 0 0 0 0 3.6038 -1.8163 0.6749 H 0 0 0 0 0 0 -0.1438 -3.0294 -1.6035 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03138381 > 26.7406 > 8.19295e-05 > 1 > ZINC03138381-157 $$$$ ZINC03157059 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.2158 -2.4640 0.8328 C 0 0 0 0 0 0 3.7936 -1.1147 0.5303 N 0 0 0 0 0 0 2.5052 -0.6415 0.3567 C 0 0 0 0 0 0 2.6295 0.6943 0.1017 C 0 0 0 0 0 0 4.0254 0.9451 0.1234 C 0 0 0 0 0 0 4.7334 -0.1460 0.3848 N 0 0 0 0 0 0 4.9387 2.7249 -0.1741 Br 0 0 0 0 0 0 1.5144 1.6546 -0.1746 C 0 0 0 0 0 0 1.7266 2.7320 -0.7298 O 0 0 0 0 0 0 0.3227 1.2358 0.2731 N 0 0 0 0 0 0 -0.9917 1.7527 0.1482 C 0 0 0 0 0 0 -1.2500 3.0704 -0.3043 C 0 0 0 0 0 0 -2.5702 3.5449 -0.4066 C 0 0 0 0 0 0 -3.6453 2.7110 -0.0551 C 0 0 0 0 0 0 -3.3970 1.4030 0.4016 C 0 0 0 0 0 0 -2.0799 0.9003 0.5149 C 0 0 0 0 0 0 -1.8893 -0.5229 1.0172 C 0 0 0 0 0 0 -0.7276 -0.9881 1.1431 O 0 0 0 0 0 0 4.8275 -2.4645 1.7352 H 0 0 0 0 0 0 3.3449 -3.1003 0.9948 H 0 0 0 0 0 0 4.7987 -2.8613 0.0019 H 0 0 0 0 0 0 1.6336 -1.2792 0.4333 H 0 0 0 0 0 0 0.2793 0.2985 0.6935 H 0 0 0 0 0 0 -0.4464 3.7375 -0.5745 H 0 0 0 0 0 0 -2.7546 4.5501 -0.7538 H 0 0 0 0 0 0 -4.6611 3.0687 -0.1311 H 0 0 0 0 0 0 -4.2256 0.7644 0.6738 H 0 0 0 0 0 0 -2.8983 -1.2063 1.2950 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03157059 > -0.433316 > 7.21843e-05 > 1 > ZINC03157059-158 $$$$ ZINC03173662 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1085 0.5070 -0.4145 C 0 0 0 0 0 0 -0.7071 1.0200 0.7646 O 0 0 0 0 0 0 -2.0420 0.7624 0.9857 C 0 0 0 0 0 0 -2.8486 -0.0200 0.1311 C 0 0 0 0 0 0 -4.1987 -0.2364 0.4494 C 0 0 0 0 0 0 -4.7808 0.3165 1.6066 C 0 0 0 0 0 0 -3.9897 1.1194 2.4702 C 0 0 0 0 0 0 -2.6217 1.3182 2.1424 C 0 0 0 0 0 0 -4.6267 1.6575 3.6316 C 0 0 0 0 0 0 -5.9853 1.3388 3.8359 C 0 0 0 0 0 0 -6.6751 0.5431 2.9200 C 0 0 0 0 0 0 -6.0772 0.0288 1.8319 N 0 0 0 0 0 0 -8.0785 0.1542 3.1514 C 0 0 0 0 0 0 -8.3893 -0.5464 4.3386 C 0 0 0 0 0 0 -9.7071 -0.9500 4.6273 C 0 0 0 0 0 0 -10.7424 -0.6514 3.7240 C 0 0 0 0 0 0 -10.4527 0.0541 2.5414 C 0 0 0 0 0 0 -9.1335 0.4605 2.2523 C 0 0 0 0 0 0 -8.8667 1.3559 0.7959 Cl 0 0 0 0 0 0 -3.9691 2.5362 4.6730 C 0 0 0 0 0 0 -2.9381 3.1894 4.4073 O 0 0 0 0 0 0 -0.1323 -0.5832 -0.4306 H 0 0 0 0 0 0 0.9365 0.8146 -0.4481 H 0 0 0 0 0 0 -0.5959 0.8953 -1.3097 H 0 0 0 0 0 0 -2.4560 -0.4684 -0.7669 H 0 0 0 0 0 0 -4.8175 -0.8382 -0.1948 H 0 0 0 0 0 0 -1.9788 1.9055 2.7783 H 0 0 0 0 0 0 -6.4761 1.7299 4.7171 H 0 0 0 0 0 0 -7.5927 -0.7728 5.0337 H 0 0 0 0 0 0 -9.9182 -1.4844 5.5423 H 0 0 0 0 0 0 -11.7560 -0.9556 3.9398 H 0 0 0 0 0 0 -11.2456 0.2952 1.8495 H 0 0 0 0 0 0 -4.5195 2.6151 5.7961 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03173662 > -22.6729 > 6.11665e-05 > 1 > ZINC03173662-159 $$$$ ZINC03182044 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 6.5860 -8.0392 0.9461 C 0 0 0 0 0 0 5.6004 -6.9639 0.6479 C 0 0 0 0 0 0 5.9285 -5.6700 0.7289 N 0 0 0 0 0 0 4.8291 -4.8776 0.4028 C 0 0 0 0 0 0 4.7804 -3.4727 0.3761 C 0 0 0 0 0 0 3.6083 -2.7628 0.0292 C 0 0 0 0 0 0 2.4512 -3.5051 -0.3014 C 0 0 0 0 0 0 2.4607 -4.9120 -0.2844 C 0 0 0 0 0 0 3.6413 -5.5882 0.0654 C 0 0 0 0 0 0 3.9364 -7.3209 0.1682 S 0 0 0 0 0 0 3.5967 -1.2824 0.0199 C 0 0 0 0 0 0 2.4312 -0.5455 0.2419 C 0 0 0 0 0 0 2.4509 0.8643 0.2109 C 0 0 0 0 0 0 3.7001 1.5000 -0.0690 C 0 0 0 0 0 0 3.8739 2.9056 -0.1759 C 0 0 0 0 0 0 5.1336 3.4688 -0.4509 C 0 0 0 0 0 0 6.2473 2.6353 -0.6303 C 0 0 0 0 0 0 6.0859 1.2426 -0.5395 C 0 0 0 0 0 0 4.8299 0.6604 -0.2666 C 0 0 0 0 0 0 4.7780 -0.6845 -0.2182 N 0 0 0 0 0 0 1.1392 1.5723 0.4765 C 0 0 0 0 0 0 1.1112 2.7680 0.8384 O 0 0 0 0 0 0 6.9391 -7.9451 1.9729 H 0 0 0 0 0 0 6.1288 -9.0204 0.8201 H 0 0 0 0 0 0 7.4387 -7.9592 0.2720 H 0 0 0 0 0 0 5.6679 -2.9142 0.6276 H 0 0 0 0 0 0 1.5475 -2.9788 -0.5800 H 0 0 0 0 0 0 1.5701 -5.4664 -0.5381 H 0 0 0 0 0 0 1.4900 -1.0297 0.4586 H 0 0 0 0 0 0 3.0426 3.5815 -0.0516 H 0 0 0 0 0 0 5.2326 4.5428 -0.5210 H 0 0 0 0 0 0 7.2172 3.0603 -0.8409 H 0 0 0 0 0 0 6.9305 0.5895 -0.6835 H 0 0 0 0 0 0 0.0849 0.9048 0.3586 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03182044 > -58.1506 > 5.99546e-05 > 1 > ZINC03182044-160 $$$$ ZINC03190903 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.9466 0.4162 -3.2131 C 0 0 0 0 0 0 -3.1154 1.5137 -2.5830 C 0 0 0 0 0 0 -3.4214 2.8680 -2.8197 C 0 0 0 0 0 0 -2.6596 3.8818 -2.2080 C 0 0 0 0 0 0 -1.5798 3.5607 -1.3558 C 0 0 0 0 0 0 -1.2627 2.1943 -1.1298 C 0 0 0 0 0 0 -2.0349 1.1839 -1.7409 C 0 0 0 0 0 0 0.0824 1.6410 -0.0558 S 0 0 0 0 0 0 0.4489 0.2601 -0.4158 O 0 0 0 0 0 0 1.1312 2.6669 0.0568 O 0 0 0 0 0 0 -0.6775 1.5495 1.4860 N 0 0 0 0 0 0 -1.7416 0.7876 1.8035 C 0 0 0 0 0 0 -1.6293 -0.6173 1.7016 C 0 0 0 0 0 0 -2.7188 -1.4524 2.0075 C 0 0 0 0 0 0 -3.9359 -0.8881 2.4261 C 0 0 0 0 0 0 -4.0544 0.5098 2.5427 C 0 0 0 0 0 0 -2.9707 1.3676 2.2424 C 0 0 0 0 0 0 -3.1680 2.8614 2.3940 C 0 0 0 0 0 0 -2.1936 3.6211 2.1801 O 0 0 0 0 0 0 -0.8169 4.6972 -0.6969 C 0 0 0 0 0 0 -3.4456 0.0248 -4.0983 H 0 0 0 0 0 0 -4.0933 -0.4026 -2.5078 H 0 0 0 0 0 0 -4.9292 0.7868 -3.5056 H 0 0 0 0 0 0 -4.2528 3.1385 -3.4540 H 0 0 0 0 0 0 -2.9223 4.9154 -2.3787 H 0 0 0 0 0 0 -1.7960 0.1503 -1.5385 H 0 0 0 0 0 0 -0.9613 2.5060 1.7572 H 0 0 0 0 0 0 -0.6961 -1.0612 1.3876 H 0 0 0 0 0 0 -2.6165 -2.5233 1.9224 H 0 0 0 0 0 0 -4.7784 -1.5198 2.6641 H 0 0 0 0 0 0 -4.9885 0.9441 2.8701 H 0 0 0 0 0 0 0.1615 4.8213 -1.1599 H 0 0 0 0 0 0 -1.3581 5.6393 -0.7797 H 0 0 0 0 0 0 -0.6732 4.5091 0.3666 H 0 0 0 0 0 0 -4.2927 3.2975 2.7255 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03190903 > 13.0864 > 9.71709e-05 > 1 > ZINC03190903-161 $$$$ ZINC03201280 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0031 0.1029 -0.1930 C 0 0 0 0 0 0 0.1541 1.5044 -0.1688 C 0 0 0 0 0 0 1.4288 2.0721 0.0315 C 0 0 0 0 0 0 2.5541 1.2415 0.2082 C 0 0 0 0 0 0 2.4060 -0.1603 0.1860 C 0 0 0 0 0 0 1.1308 -0.7233 -0.0209 C 0 0 0 0 0 0 0.9312 -2.5079 -0.0456 S 0 0 0 0 0 0 2.1155 -3.1196 0.5795 O 0 0 0 0 0 0 -0.4102 -2.8337 0.4641 O 0 0 0 0 0 0 0.9516 -2.9305 -1.7003 N 0 0 2 0 0 0 2.1614 -2.6683 -2.4622 C 0 0 1 0 0 0 2.9983 -2.5610 -1.7719 H 0 0 0 0 0 0 2.5493 -3.7311 -3.4871 C 0 0 0 0 0 0 3.8397 -3.9882 -3.7808 C 0 0 0 0 0 0 4.3167 -5.0092 -4.8006 C 0 0 0 0 0 0 3.1611 -5.7155 -5.4847 C 0 0 0 0 0 0 1.8697 -5.4708 -5.2101 C 0 0 0 0 0 0 1.3986 -4.4612 -4.1775 C 0 0 0 0 0 0 1.9551 -1.2973 -3.1072 C 0 0 0 0 0 0 0.7599 -0.9100 -3.1485 O 0 0 0 0 0 0 1.6091 3.7878 0.0768 Cl 0 0 0 0 0 0 -0.9615 -0.3485 -0.3700 H 0 0 0 0 0 0 -0.7036 2.1414 -0.3203 H 0 0 0 0 0 0 3.5316 1.6781 0.3443 H 0 0 0 0 0 0 3.2626 -0.8075 0.2994 H 0 0 0 0 0 0 0.3517 -2.2406 -2.1922 H 0 0 0 0 0 0 4.6092 -3.4196 -3.2785 H 0 0 0 0 0 0 4.9507 -5.7435 -4.3041 H 0 0 0 0 0 0 4.9207 -4.5001 -5.5518 H 0 0 0 0 0 0 3.4184 -6.4484 -6.2348 H 0 0 0 0 0 0 1.0966 -6.0077 -5.7390 H 0 0 0 0 0 0 0.7974 -4.9769 -3.4287 H 0 0 0 0 0 0 0.7564 -3.7239 -4.6610 H 0 0 0 0 0 0 2.9609 -0.6307 -3.4190 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03201280 > 11_S_10_19_13_12 > -57.8842 > 8.76134e-05 > 1 > 10_S_7_11_26 > 11_S_10_19_13_12 > 10_S_7_11_26 > 11_S_10_19_13_12 > ZINC03201280-162 $$$$ ZINC03201282 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0183 -0.6714 -0.9389 C 0 0 0 0 0 0 -0.2974 0.5939 -1.4739 C 0 0 0 0 0 0 0.6650 1.6238 -1.4581 C 0 0 0 0 0 0 1.9416 1.3929 -0.9057 C 0 0 0 0 0 0 2.2608 0.1273 -0.3722 C 0 0 0 0 0 0 1.2958 -0.8991 -0.3925 C 0 0 0 0 0 0 1.7074 -2.5359 0.2060 S 0 0 0 0 0 0 3.0978 -2.5255 0.6853 O 0 0 0 0 0 0 0.6089 -2.9793 1.0776 O 0 0 0 0 0 0 1.6194 -3.4362 -1.2339 N 0 0 1 0 0 0 2.5792 -3.1387 -2.2824 C 0 0 2 0 0 0 3.4096 -2.5882 -1.8403 H 0 0 0 0 0 0 2.0487 -2.2990 -3.4426 C 0 0 0 0 0 0 2.7452 -1.2574 -3.9402 C 0 0 0 0 0 0 2.2762 -0.3537 -5.0681 C 0 0 0 0 0 0 0.9073 -0.7520 -5.5870 C 0 0 0 0 0 0 0.2030 -1.7920 -5.1122 C 0 0 0 0 0 0 0.6822 -2.7006 -3.9935 C 0 0 0 0 0 0 3.2296 -4.4635 -2.6808 C 0 0 0 0 0 0 2.8997 -5.4487 -1.9746 O 0 0 0 0 0 0 0.2811 3.1700 -2.1188 Cl 0 0 0 0 0 0 -0.6943 -1.4834 -0.9612 H 0 0 0 0 0 0 -1.2709 0.7689 -1.9068 H 0 0 0 0 0 0 2.6788 2.1819 -0.9018 H 0 0 0 0 0 0 3.2418 -0.0706 0.0349 H 0 0 0 0 0 0 1.8906 -4.4286 -1.0851 H 0 0 0 0 0 0 3.7157 -1.0313 -3.5233 H 0 0 0 0 0 0 2.2429 0.6757 -4.7116 H 0 0 0 0 0 0 2.9982 -0.4023 -5.8834 H 0 0 0 0 0 0 0.5028 -0.1550 -6.3909 H 0 0 0 0 0 0 -0.7617 -2.0262 -5.5366 H 0 0 0 0 0 0 0.7448 -3.7254 -4.3619 H 0 0 0 0 0 0 -0.0541 -2.6904 -3.1909 H 0 0 0 0 0 0 4.0406 -4.4716 -3.6289 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03201282 > 11_R_10_19_13_12 > -49.8312 > 9.86622e-05 > 1 > 10_R_7_11_26 > 11_R_10_19_13_12 > 10_R_7_11_26 > 11_R_10_19_13_12 > ZINC03201282-163 $$$$ ZINC03201696 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.6228 4.9384 5.0293 C 0 0 0 0 0 0 1.5992 4.2256 3.6934 C 0 0 0 0 0 0 0.7983 4.7153 2.6387 C 0 0 0 0 0 0 0.7671 4.0332 1.4065 C 0 0 0 0 0 0 1.5290 2.8607 1.2408 C 0 0 0 0 0 0 2.3272 2.3647 2.2871 C 0 0 0 0 0 0 2.3637 3.0516 3.5131 C 0 0 0 0 0 0 3.1481 2.5944 4.5197 F 0 0 0 0 0 0 1.4593 1.9825 -0.3135 S 0 0 0 0 0 0 2.5114 0.9547 -0.3571 O 0 0 0 0 0 0 1.3120 2.9531 -1.4114 O 0 0 0 0 0 0 -0.0321 1.1398 -0.2024 N 0 0 0 0 0 0 -1.2540 1.7009 -0.2397 C 0 0 0 0 0 0 -1.7157 2.2344 -1.4626 C 0 0 0 0 0 0 -2.9848 2.8345 -1.5512 C 0 0 0 0 0 0 -3.8068 2.9030 -0.4126 C 0 0 0 0 0 0 -3.3549 2.3707 0.8102 C 0 0 0 0 0 0 -2.0826 1.7633 0.9208 C 0 0 0 0 0 0 -1.6491 1.2237 2.2675 C 0 0 0 0 0 0 -0.5307 0.6613 2.3540 O 0 0 0 0 0 0 2.6503 5.1245 5.3419 H 0 0 0 0 0 0 1.0974 5.8920 4.9842 H 0 0 0 0 0 0 1.1417 4.3166 5.7851 H 0 0 0 0 0 0 0.1918 5.5984 2.7731 H 0 0 0 0 0 0 0.1442 4.3786 0.5942 H 0 0 0 0 0 0 2.8887 1.4533 2.1515 H 0 0 0 0 0 0 -0.0116 0.6874 0.7276 H 0 0 0 0 0 0 -1.0853 2.1849 -2.3387 H 0 0 0 0 0 0 -3.3236 3.2401 -2.4921 H 0 0 0 0 0 0 -4.7828 3.3611 -0.4705 H 0 0 0 0 0 0 -3.9860 2.4240 1.6862 H 0 0 0 0 0 0 -2.4038 1.3689 3.2538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03201696 > -15.8857 > 6.85423e-05 > 1 > ZINC03201696-164 $$$$ ZINC03223677 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7205 6.6110 -0.4109 C 0 0 0 0 0 0 -0.6885 8.0180 -0.4806 C 0 0 0 0 0 0 -1.8177 8.7692 -0.1083 C 0 0 0 0 0 0 -2.9804 8.1126 0.3328 C 0 0 0 0 0 0 -3.0121 6.7058 0.4018 C 0 0 0 0 0 0 -1.8853 5.9403 0.0308 C 0 0 0 0 0 0 -1.9655 4.4727 0.1324 C 0 0 0 0 0 0 -0.9634 3.5974 -0.0884 C 0 0 0 0 0 0 -1.1950 2.1617 0.0368 C 0 0 0 0 0 0 -2.3227 1.6666 0.0930 O 0 0 0 0 0 0 -0.0630 1.4165 0.1077 N 0 0 0 0 0 0 1.2456 1.9014 0.5659 C 0 0 0 0 0 0 2.1145 0.6625 0.7872 C 0 0 0 0 0 0 1.4708 -0.4150 -0.0665 C 0 0 0 0 0 0 -0.0178 -0.0332 -0.1463 C 0 0 2 0 0 0 -0.5949 -0.5444 0.6248 H 0 0 0 0 0 0 -0.5654 -0.4167 -1.5332 C 0 0 0 0 0 0 -0.3191 0.3648 -2.4808 O 0 0 0 0 0 0 -1.7854 10.1211 -0.1732 F 0 0 0 0 0 0 0.1582 6.0609 -0.7096 H 0 0 0 0 0 0 0.2021 8.5233 -0.8224 H 0 0 0 0 0 0 -3.8472 8.6897 0.6171 H 0 0 0 0 0 0 -3.9113 6.2125 0.7417 H 0 0 0 0 0 0 -2.9341 4.0751 0.4065 H 0 0 0 0 0 0 0.0103 3.9522 -0.3761 H 0 0 0 0 0 0 1.6890 2.5098 -0.2232 H 0 0 0 0 0 0 1.1673 2.5057 1.4705 H 0 0 0 0 0 0 2.0595 0.3646 1.8348 H 0 0 0 0 0 0 3.1635 0.8281 0.5407 H 0 0 0 0 0 0 1.6116 -1.4191 0.3328 H 0 0 0 0 0 0 1.9234 -0.3973 -1.0606 H 0 0 0 0 0 0 -1.1277 -1.5281 -1.6302 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03223677 > 15_R_11_17_14_16 > 2.67472 > 8.41157e-05 > 1 > 15_R_11_17_14_16 > 15_R_11_17_14_16 > ZINC03223677-165 $$$$ ZINC03231240 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.9067 -2.3460 0.7925 C 0 0 0 0 0 0 5.3570 -2.4205 -0.6184 C 0 0 0 0 0 0 5.7479 -3.3669 -1.4872 C 0 0 0 0 0 0 4.3490 -1.3501 -0.9992 C 0 0 0 0 0 0 2.8781 -1.8385 -1.0675 C 0 0 2 0 0 0 2.7867 -2.6163 -1.8223 H 0 0 0 0 0 0 1.9090 -0.7128 -1.4332 C 0 0 1 0 0 0 2.2389 0.3502 -2.4529 C 0 0 0 0 0 0 1.0537 0.8142 -2.8410 C 0 0 0 0 0 0 0.0104 0.0324 -2.0581 C 0 0 1 0 0 0 -0.9695 -0.0307 -2.5316 H 0 0 0 0 0 0 0.6743 -1.2204 -1.9386 O 0 0 0 0 0 0 0.0083 0.3963 -0.5454 C 0 0 1 0 0 0 -0.7817 -0.1420 -0.0224 H 0 0 0 0 0 0 1.4130 -0.1156 -0.1262 C 0 0 1 0 0 0 2.0963 0.6456 0.2502 H 0 0 0 0 0 0 1.4907 -1.3506 0.7601 C 0 0 0 0 0 0 0.8433 -1.4616 1.8046 O 0 0 0 0 0 0 2.3554 -2.2648 0.2487 N 0 0 0 0 0 0 2.6169 -3.5606 0.8119 C 0 0 0 0 0 0 2.8272 -4.6837 -0.0254 C 0 0 0 0 0 0 3.1104 -5.9497 0.5231 C 0 0 0 0 0 0 3.1899 -6.1144 1.9177 C 0 0 0 0 0 0 2.9840 -5.0095 2.7631 C 0 0 0 0 0 0 2.7009 -3.7440 2.2148 C 0 0 0 0 0 0 -0.1847 1.9034 -0.3178 C 0 0 0 0 0 0 0.5591 2.4825 0.5052 O 0 0 0 0 0 0 5.0976 -2.3497 1.5221 H 0 0 0 0 0 0 6.5612 -3.1896 1.0126 H 0 0 0 0 0 0 6.4770 -1.4268 0.9271 H 0 0 0 0 0 0 6.4680 -4.1219 -1.2088 H 0 0 0 0 0 0 5.3497 -3.4016 -2.4907 H 0 0 0 0 0 0 4.6431 -0.9705 -1.9777 H 0 0 0 0 0 0 4.4383 -0.5048 -0.3148 H 0 0 0 0 0 0 3.2217 0.6873 -2.7413 H 0 0 0 0 0 0 0.8312 1.6310 -3.5111 H 0 0 0 0 0 0 2.7629 -4.6001 -1.0983 H 0 0 0 0 0 0 3.2623 -6.7959 -0.1302 H 0 0 0 0 0 0 3.4041 -7.0856 2.3386 H 0 0 0 0 0 0 3.0408 -5.1273 3.8351 H 0 0 0 0 0 0 2.5561 -2.9100 2.8870 H 0 0 0 0 0 0 -1.0935 2.4605 -0.9719 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03231240 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_26_10_15_14 > 15_R_17_7_13_16 > 63.7769 > 6.63675e-05 > 1 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_26_10_15_14 > 15_R_17_7_13_16 > 5_R_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_26_10_15_14 > 15_R_17_7_13_16 > ZINC03231240-166 $$$$ ZINC03235992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.2451 4.2067 -1.7607 C 0 0 0 0 0 0 1.0597 3.6864 -0.5656 C 0 0 1 0 0 0 0.4178 3.7295 0.3138 H 0 0 0 0 0 0 1.3618 2.1909 -0.7710 C 0 0 0 0 0 0 2.5588 1.8360 -0.8444 O 0 0 0 0 0 0 2.4516 4.8210 -0.2314 S 0 0 0 0 0 0 3.0787 4.1077 1.3193 C 0 0 0 0 0 0 4.3187 4.8425 1.7324 C 0 0 0 0 0 0 5.4823 4.9310 1.0123 C 0 0 0 0 0 0 6.6887 5.8813 1.8305 S 0 0 0 0 0 0 5.5507 6.1326 3.1590 C 0 0 0 0 0 0 4.3752 5.5280 2.9518 N 0 0 0 0 0 0 5.8952 6.9252 4.3446 C 0 0 0 0 0 0 4.9305 7.1229 5.3589 C 0 0 0 0 0 0 5.2376 7.8799 6.5066 C 0 0 0 0 0 0 6.5165 8.4490 6.6529 C 0 0 0 0 0 0 7.4861 8.2594 5.6502 C 0 0 0 0 0 0 7.1776 7.5020 4.5025 C 0 0 0 0 0 0 -0.6303 3.5822 -1.9434 H 0 0 0 0 0 0 -0.1016 5.2238 -1.5859 H 0 0 0 0 0 0 0.8498 4.2019 -2.6675 H 0 0 0 0 0 0 2.3029 4.1726 2.0819 H 0 0 0 0 0 0 3.3054 3.0506 1.1881 H 0 0 0 0 0 0 5.6712 4.4912 0.0432 H 0 0 0 0 0 0 3.9454 6.6899 5.2546 H 0 0 0 0 0 0 4.4889 8.0216 7.2722 H 0 0 0 0 0 0 6.7526 9.0296 7.5327 H 0 0 0 0 0 0 8.4685 8.6947 5.7596 H 0 0 0 0 0 0 7.9386 7.3707 3.7484 H 0 0 0 0 0 0 0.3787 1.4209 -0.8288 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03235992 > 2_S_6_4_1_3 > 4.65415 > 9.70444e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03235992-167 $$$$ ZINC03236764 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4974 -2.5740 -0.3209 C 0 0 0 0 0 0 -2.1801 -3.0683 -0.2625 C 0 0 0 0 0 0 -1.1060 -2.1886 -0.0227 C 0 0 0 0 0 0 -1.3442 -0.8074 0.1530 C 0 0 0 0 0 0 -2.6686 -0.3181 0.1020 C 0 0 0 0 0 0 -3.7412 -1.1994 -0.1367 C 0 0 0 0 0 0 -0.2282 0.1194 0.4177 C 0 0 0 0 0 0 0.9489 -0.2030 0.9619 C 0 0 0 0 0 0 2.0634 1.1489 1.0535 S 0 0 0 0 0 0 0.8278 2.2209 0.2481 C 0 0 0 0 0 0 0.9928 3.4771 -0.0285 N 0 0 0 0 0 0 -0.0036 4.2152 -0.6617 C 0 0 0 0 0 0 -1.0789 3.8198 -1.1254 O 0 0 0 0 0 0 0.3277 5.7009 -0.7488 C 0 0 0 0 0 0 -0.2480 6.4723 0.4551 C 0 0 0 0 0 0 -0.0193 7.9782 0.3511 C 0 0 0 0 0 0 0.5709 8.4253 -0.6570 O 0 0 0 0 0 0 -0.2888 1.4310 0.0058 N 0 0 0 0 0 0 -1.1032 1.7958 -0.4685 H 0 0 0 0 0 0 -4.3212 -3.2486 -0.5043 H 0 0 0 0 0 0 -1.9924 -4.1228 -0.4031 H 0 0 0 0 0 0 -0.1004 -2.5804 0.0122 H 0 0 0 0 0 0 -2.8735 0.7313 0.2575 H 0 0 0 0 0 0 -4.7518 -0.8189 -0.1744 H 0 0 0 0 0 0 1.2416 -1.1738 1.3305 H 0 0 0 0 0 0 1.4072 5.8482 -0.8055 H 0 0 0 0 0 0 -0.0840 6.1000 -1.6767 H 0 0 0 0 0 0 -1.3211 6.3049 0.5420 H 0 0 0 0 0 0 0.2088 6.1259 1.3817 H 0 0 0 0 0 0 -0.4594 8.6655 1.2965 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 M CHG 1 30 -1 M END > ZINC03236764 > -20.9521 > 0.000150498 > 1 > ZINC03236764-168 $$$$ ZINC03246437 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.8744 6.4023 -4.2960 C 0 0 0 0 0 0 3.0834 5.2787 -3.3285 C 0 0 0 0 0 0 3.7954 4.0578 -3.5412 C 0 0 0 0 0 0 4.5539 3.2840 -4.4662 C 0 0 0 0 0 0 4.9636 2.0860 -3.9170 C 0 0 0 0 0 0 4.4128 1.8854 -2.2518 S 0 0 0 0 0 0 3.6530 3.4372 -2.3520 C 0 0 0 0 0 0 2.9178 4.2278 -1.4949 N 0 0 0 0 0 0 2.5614 5.3914 -2.1090 N 0 0 0 0 0 0 2.5225 3.9620 -0.1264 C 0 0 0 0 0 0 1.2361 3.1563 -0.0699 C 0 0 0 0 0 0 1.2819 1.7487 0.0173 C 0 0 0 0 0 0 0.0876 1.0039 0.0651 C 0 0 0 0 0 0 -1.1566 1.6629 0.0264 C 0 0 0 0 0 0 -1.2060 3.0676 -0.0651 C 0 0 0 0 0 0 -0.0116 3.8126 -0.1146 C 0 0 0 0 0 0 5.7661 1.0052 -4.5160 C 0 0 0 0 0 0 6.1512 1.1577 -5.6961 O 0 0 0 0 0 0 3.2988 7.3301 -3.9135 H 0 0 0 0 0 0 3.3494 6.1865 -5.2529 H 0 0 0 0 0 0 1.8128 6.5655 -4.4791 H 0 0 0 0 0 0 4.7868 3.5932 -5.4737 H 0 0 0 0 0 0 2.3993 4.9083 0.4013 H 0 0 0 0 0 0 3.3292 3.4223 0.3707 H 0 0 0 0 0 0 2.2332 1.2351 0.0330 H 0 0 0 0 0 0 0.1295 -0.0741 0.1216 H 0 0 0 0 0 0 -2.0715 1.0898 0.0562 H 0 0 0 0 0 0 -2.1587 3.5744 -0.1071 H 0 0 0 0 0 0 -0.0488 4.8892 -0.2024 H 0 0 0 0 0 0 6.0364 -0.0104 -3.8385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03246437 > 4.82394 > 9.31867e-05 > 1 > ZINC03246437-169 $$$$ ZINC03259431 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.6421 9.2701 -3.1300 C 0 0 0 0 0 0 6.6364 9.3248 -1.9689 C 0 0 1 0 0 0 7.1686 9.0478 -1.0594 H 0 0 0 0 0 0 6.1955 10.7832 -1.7492 C 0 0 0 0 0 0 4.9844 11.0606 -1.8924 O 0 0 0 0 0 0 5.3506 8.0501 -2.2104 S 0 0 0 0 0 0 4.4600 8.1930 -0.6318 C 0 0 0 0 0 0 3.2738 7.2771 -0.6546 C 0 0 0 0 0 0 2.2124 7.3513 -1.5218 C 0 0 0 0 0 0 1.0395 6.0969 -1.2376 S 0 0 0 0 0 0 2.0515 5.5162 0.0821 C 0 0 0 0 0 0 3.1667 6.2189 0.2571 N 0 0 0 0 0 0 1.7483 4.4110 0.8586 N 0 0 0 0 0 0 0.7861 3.4758 0.8073 C 0 0 0 0 0 0 1.1408 2.1127 0.8691 C 0 0 0 0 0 0 0.1444 1.1176 0.8289 C 0 0 0 0 0 0 -1.2129 1.4812 0.7336 C 0 0 0 0 0 0 -1.5719 2.8420 0.6812 C 0 0 0 0 0 0 -0.5752 3.8365 0.7209 C 0 0 0 0 0 0 8.0778 8.2770 -3.2252 H 0 0 0 0 0 0 7.1541 9.5218 -4.0715 H 0 0 0 0 0 0 8.4571 9.9794 -2.9798 H 0 0 0 0 0 0 4.1290 9.2181 -0.4719 H 0 0 0 0 0 0 5.1386 7.9488 0.1852 H 0 0 0 0 0 0 2.0814 8.0739 -2.3142 H 0 0 0 0 0 0 2.5603 4.1528 1.3958 H 0 0 0 0 0 0 2.1787 1.8208 0.9370 H 0 0 0 0 0 0 0.4241 0.0754 0.8695 H 0 0 0 0 0 0 -1.9774 0.7184 0.7019 H 0 0 0 0 0 0 -2.6111 3.1271 0.6120 H 0 0 0 0 0 0 -0.8614 4.8778 0.6900 H 0 0 0 0 0 0 7.0849 11.5960 -1.4161 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03259431 > 2_S_6_4_1_3 > -21.6936 > 0.000124588 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03259431-170 $$$$ ZINC03260990 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.4194 2.7068 -1.4796 C 0 0 0 0 0 0 1.3471 3.4232 -0.7008 C 0 0 0 0 0 0 0.9189 4.1372 0.4376 C 0 0 0 0 0 0 -0.4721 4.0817 0.7462 C 0 0 0 0 0 0 -1.3646 3.3815 -0.0010 N 0 0 0 0 0 0 -0.9223 2.7213 -1.0824 C 0 0 0 0 0 0 -1.2326 4.8034 2.1876 S 0 0 0 0 0 0 -2.7169 5.5087 1.5432 C 0 0 0 0 0 0 -2.7402 6.6204 0.6643 C 0 0 0 0 0 0 -1.7478 7.4808 0.0529 C 0 0 0 0 0 0 -2.3048 8.4232 -0.7395 C 0 0 0 0 0 0 -4.0331 8.3979 -0.8324 S 0 0 0 0 0 0 -4.0600 7.0166 0.2749 C 0 0 0 0 0 0 -5.2273 6.4423 0.6821 N 0 0 0 0 0 0 -5.0181 5.4366 1.5270 C 0 0 0 0 0 0 -3.8703 4.9546 1.9828 N 0 0 0 0 0 0 -1.3286 9.3336 -1.3706 C 0 0 0 0 0 0 0.0061 8.9169 -0.7006 C 0 0 0 0 0 0 -0.2653 7.6089 0.0914 C 0 0 0 0 0 0 1.9596 4.8978 1.2215 C 0 0 0 0 0 0 1.6286 5.7957 2.0216 O 0 0 0 0 0 0 0.7378 2.1608 -2.3536 H 0 0 0 0 0 0 2.3887 3.4264 -0.9885 H 0 0 0 0 0 0 -1.6659 2.1818 -1.6500 H 0 0 0 0 0 0 -5.9067 4.9473 1.8977 H 0 0 0 0 0 0 -1.2983 9.1686 -2.4478 H 0 0 0 0 0 0 -1.5718 10.3795 -1.1829 H 0 0 0 0 0 0 0.8231 8.8053 -1.4138 H 0 0 0 0 0 0 0.3048 9.6902 0.0078 H 0 0 0 0 0 0 0.2155 6.7597 -0.3934 H 0 0 0 0 0 0 0.1167 7.6691 1.1118 H 0 0 0 0 0 0 3.1630 4.6387 0.9951 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03260990 > -23.348 > 9.40737e-05 > 1 > ZINC03260990-171 $$$$ ZINC03265424 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.4131 11.3331 2.1316 C 0 0 0 0 0 0 0.7319 10.5820 1.0114 C 0 0 0 0 0 0 -0.2231 11.1925 0.1885 C 0 0 0 0 0 0 -0.7577 10.3783 -0.8182 C 0 0 0 0 0 0 -0.3957 9.1033 -0.9691 N 0 0 0 0 0 0 0.5744 8.6368 -0.1764 C 0 0 0 0 0 0 1.0921 9.3067 0.8582 N 0 0 0 0 0 0 0.9538 7.2893 -0.3353 N 0 0 0 0 0 0 1.9724 6.7885 -1.1090 C 0 0 0 0 0 0 2.0063 5.4301 -0.9854 C 0 0 0 0 0 0 0.9345 5.1689 -0.0836 C 0 0 0 0 0 0 0.3047 6.2753 0.3061 N 0 0 0 0 0 0 0.4785 3.8820 0.4310 C 0 0 0 0 0 0 -0.5512 3.6215 1.2984 C 0 0 0 0 0 0 -0.7083 2.2316 1.5810 C 0 0 0 0 0 0 0.2064 1.4498 0.9232 C 0 0 0 0 0 0 1.2818 2.4112 -0.0594 S 0 0 0 0 0 0 2.9037 7.5697 -1.9542 C 0 0 0 0 0 0 3.7799 6.9476 -2.5985 O 0 0 0 0 0 0 -1.7858 10.8958 -1.7971 C 0 0 0 0 0 0 1.3428 10.7672 3.0604 H 0 0 0 0 0 0 2.4675 11.4707 1.8917 H 0 0 0 0 0 0 0.9606 12.3117 2.2857 H 0 0 0 0 0 0 -0.5082 12.2255 0.3057 H 0 0 0 0 0 0 2.6991 4.7645 -1.4754 H 0 0 0 0 0 0 -1.1822 4.3867 1.7270 H 0 0 0 0 0 0 -1.4758 1.8654 2.2467 H 0 0 0 0 0 0 0.3208 0.3770 0.9495 H 0 0 0 0 0 0 -2.6424 10.2230 -1.8328 H 0 0 0 0 0 0 -2.1351 11.8888 -1.5177 H 0 0 0 0 0 0 -1.3479 10.9482 -2.7940 H 0 0 0 0 0 0 2.8016 8.8148 -2.0097 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03265424 > -87.951 > 0.000168186 > 1 > ZINC03265424-172 $$$$ ZINC03267906 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.4021 2.1682 0.3244 C 0 0 0 0 0 0 -0.0426 1.5269 0.3315 C 0 0 0 0 0 0 0.2161 0.2563 -0.1384 C 0 0 0 0 0 0 1.8902 -0.2092 -0.0476 S 0 0 0 0 0 0 2.3231 1.3425 0.6412 C 0 0 0 0 0 0 1.1804 2.1804 0.7904 C 0 0 0 0 0 0 1.4963 3.4504 1.3460 C 0 0 0 0 0 0 2.7496 3.7357 1.7657 N 0 0 0 0 0 0 3.7044 2.8486 1.5292 C 0 0 0 0 0 0 3.6058 1.6326 1.0032 N 0 0 0 0 0 0 0.2742 4.6689 1.7415 S 0 0 0 0 0 0 1.0417 6.1634 1.1586 C 0 0 0 0 0 0 1.6034 6.9969 2.1509 C 0 0 0 0 0 0 2.1668 8.2427 1.8222 C 0 0 0 0 0 0 2.1634 8.6752 0.4860 C 0 0 0 0 0 0 1.6105 7.8510 -0.5118 C 0 0 0 0 0 0 1.0569 6.5845 -0.2072 C 0 0 0 0 0 0 0.5333 5.7634 -1.3619 C 0 0 0 0 0 0 0.5804 4.5154 -1.3171 O 0 0 0 0 0 0 -0.7749 -0.7023 -0.7117 C 0 0 0 0 0 0 -1.7210 2.4324 1.3321 H 0 0 0 0 0 0 -1.3913 3.0864 -0.2659 H 0 0 0 0 0 0 -2.1701 1.5273 -0.1052 H 0 0 0 0 0 0 4.6942 3.1369 1.8507 H 0 0 0 0 0 0 1.5912 6.6709 3.1796 H 0 0 0 0 0 0 2.5908 8.8656 2.5948 H 0 0 0 0 0 0 2.5855 9.6322 0.2188 H 0 0 0 0 0 0 1.6158 8.1786 -1.5420 H 0 0 0 0 0 0 -1.2388 -0.2827 -1.6048 H 0 0 0 0 0 0 -0.3018 -1.6432 -0.9924 H 0 0 0 0 0 0 -1.5618 -0.9229 0.0091 H 0 0 0 0 0 0 0.1213 6.3698 -2.3777 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03267906 > -6.54807 > 8.47834e-05 > 1 > ZINC03267906-173 $$$$ ZINC03274770 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.0513 9.7549 -1.8614 C 0 0 0 0 0 0 -7.7974 9.2136 -0.6739 C 0 0 0 0 0 0 -8.9775 9.7427 -0.2016 C 0 0 0 0 0 0 -9.5669 8.8696 1.1919 S 0 0 0 0 0 0 -8.2144 7.7789 1.1425 C 0 0 0 0 0 0 -7.3732 8.0872 0.1077 C 0 0 0 0 0 0 -6.1614 7.2270 -0.0511 C 0 0 0 0 0 0 -5.3183 7.4629 -0.9215 O 0 0 0 0 0 0 -6.0866 6.1749 0.8272 N 0 0 0 0 0 0 -7.0297 6.0253 1.8729 C 0 0 0 0 0 0 -8.0846 6.7671 2.0649 N 0 0 0 0 0 0 -5.0376 5.2786 0.8825 N 0 0 0 0 0 0 -4.6006 4.6699 -0.1709 C 0 0 0 0 0 0 -3.5008 3.6953 -0.1202 C 0 0 0 0 0 0 -3.0894 3.0625 -1.3131 C 0 0 0 0 0 0 -2.0511 2.1097 -1.2935 C 0 0 0 0 0 0 -1.4065 1.7740 -0.0837 C 0 0 0 0 0 0 -1.8138 2.4123 1.1075 C 0 0 0 0 0 0 -2.8518 3.3658 1.0924 C 0 0 0 0 0 0 -0.3037 0.7497 -0.0642 C 0 0 0 0 0 0 0.0261 0.2046 -1.1412 O 0 0 0 0 0 0 -9.7429 10.9100 -0.7322 C 0 0 0 0 0 0 -6.9303 8.9902 -2.6290 H 0 0 0 0 0 0 -7.5574 10.6010 -2.3241 H 0 0 0 0 0 0 -6.0535 10.0893 -1.5761 H 0 0 0 0 0 0 -6.8037 5.1942 2.5445 H 0 0 0 0 0 0 -5.0563 4.8618 -1.1435 H 0 0 0 0 0 0 -3.5648 3.2969 -2.2537 H 0 0 0 0 0 0 -1.7361 1.6217 -2.2053 H 0 0 0 0 0 0 -1.3175 2.1561 2.0330 H 0 0 0 0 0 0 -3.1413 3.8347 2.0206 H 0 0 0 0 0 0 -10.6397 11.0957 -0.1408 H 0 0 0 0 0 0 -9.1348 11.8144 -0.7087 H 0 0 0 0 0 0 -10.0530 10.7335 -1.7622 H 0 0 0 0 0 0 0.2414 0.4770 1.0287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03274770 > 30.9934 > 0.000101071 > 1 > ZINC03274770-174 $$$$ ZINC03278034 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.7687 2.1086 1.8748 C 0 0 0 0 0 0 -3.4771 1.0812 0.8210 C 0 0 0 0 0 0 -2.2402 0.8652 0.1380 C 0 0 0 0 0 0 -2.5667 -0.1757 -0.6874 C 0 0 0 0 0 0 -3.8831 -0.5314 -0.5038 N 0 0 0 0 0 0 -4.4500 0.2561 0.4382 N 0 0 0 0 0 0 -4.6638 -1.5677 -1.1537 C 0 0 0 0 0 0 -4.4986 -2.9090 -0.4589 C 0 0 0 0 0 0 -3.6817 -3.9105 -1.0255 C 0 0 0 0 0 0 -3.5301 -5.1510 -0.3757 C 0 0 0 0 0 0 -4.1942 -5.3951 0.8421 C 0 0 0 0 0 0 -5.0077 -4.3966 1.4121 C 0 0 0 0 0 0 -5.1589 -3.1560 0.7628 C 0 0 0 0 0 0 -1.5866 -1.0042 -1.8408 Cl 0 0 0 0 0 0 -1.0226 1.6140 0.3260 C 0 0 0 0 0 0 0.1384 1.5005 -0.3454 C 0 0 0 0 0 0 1.3980 2.3588 -0.0632 C 0 0 0 0 0 0 1.1945 3.4817 0.4488 O 0 0 0 0 0 0 -3.5564 3.1115 1.5043 H 0 0 0 0 0 0 -4.8117 2.0816 2.1897 H 0 0 0 0 0 0 -3.1479 1.9439 2.7552 H 0 0 0 0 0 0 -5.7150 -1.2775 -1.1489 H 0 0 0 0 0 0 -4.3615 -1.6352 -2.1991 H 0 0 0 0 0 0 -3.1588 -3.7264 -1.9533 H 0 0 0 0 0 0 -2.8967 -5.9112 -0.8088 H 0 0 0 0 0 0 -4.0718 -6.3440 1.3433 H 0 0 0 0 0 0 -5.5089 -4.5768 2.3517 H 0 0 0 0 0 0 -5.7704 -2.3835 1.2082 H 0 0 0 0 0 0 -1.0181 2.3693 1.0997 H 0 0 0 0 0 0 0.2476 0.7809 -1.1376 H 0 0 0 0 0 0 2.4900 1.8247 -0.3475 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03278034 > 10.7748 > 7.88487e-05 > 1 > ZINC03278034-175 $$$$ ZINC03278124 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -9.7178 10.4978 -1.4176 C 0 0 0 0 0 0 -9.1214 11.4652 -0.5855 C 0 0 0 0 0 0 -7.9814 11.1367 0.1740 C 0 0 0 0 0 0 -7.4347 9.8386 0.1074 C 0 0 0 0 0 0 -8.0327 8.8675 -0.7374 C 0 0 0 0 0 0 -9.1738 9.2011 -1.4936 C 0 0 0 0 0 0 -7.4436 7.4607 -0.8209 C 0 0 0 0 0 0 -6.0000 7.4005 -0.2796 C 0 0 1 0 0 0 -5.3607 7.9923 -0.9342 H 0 0 0 0 0 0 -6.0159 8.0348 1.0525 N 0 0 0 0 0 0 -6.1923 9.4895 0.9281 C 0 0 0 0 0 0 -6.3694 7.3891 2.1967 C 0 0 0 0 0 0 -6.9670 6.3111 2.2300 O 0 0 0 0 0 0 -6.1207 8.0831 3.5155 C 0 0 0 0 0 0 -7.1764 8.1157 4.4564 C 0 0 0 0 0 0 -7.0140 8.7325 5.7113 C 0 0 0 0 0 0 -5.7804 9.3165 6.0477 C 0 0 0 0 0 0 -4.7140 9.2722 5.1306 C 0 0 0 0 0 0 -4.8680 8.6557 3.8717 C 0 0 0 0 0 0 -3.4863 8.6380 2.8309 Cl 0 0 0 0 0 0 -5.3887 5.9896 -0.3265 C 0 0 0 0 0 0 -5.9530 5.1282 -1.0366 O 0 0 0 0 0 0 -10.5918 10.7481 -2.0000 H 0 0 0 0 0 0 -9.5377 12.4598 -0.5302 H 0 0 0 0 0 0 -7.5265 11.8826 0.8087 H 0 0 0 0 0 0 -9.6293 8.4582 -2.1323 H 0 0 0 0 0 0 -8.0820 6.7723 -0.2652 H 0 0 0 0 0 0 -7.4574 7.1216 -1.8575 H 0 0 0 0 0 0 -6.2589 10.0062 1.8843 H 0 0 0 0 0 0 -5.3149 9.9020 0.4291 H 0 0 0 0 0 0 -8.1226 7.6570 4.2035 H 0 0 0 0 0 0 -7.8346 8.7486 6.4139 H 0 0 0 0 0 0 -5.6469 9.7866 7.0106 H 0 0 0 0 0 0 -3.7609 9.7064 5.3934 H 0 0 0 0 0 0 -4.3103 5.8329 0.2869 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03278124 > 8_R_10_21_7_9 > 12.9564 > 7.68542e-05 > 1 > 8_R_10_21_7_9 > 8_R_10_21_7_9 > ZINC03278124-176 $$$$ ZINC03282482 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9805 0.7326 -1.7692 C 0 0 0 0 0 0 -4.7324 1.7993 -0.7436 C 0 0 0 0 0 0 -3.5010 2.1073 -0.0905 C 0 0 0 0 0 0 -3.8757 3.1438 0.7213 C 0 0 0 0 0 0 -5.2230 3.4139 0.5636 N 0 0 0 0 0 0 -5.7421 2.5785 -0.3671 N 0 0 0 0 0 0 -6.0483 4.3860 1.1812 C 0 0 0 0 0 0 -5.9741 4.6256 2.5713 C 0 0 0 0 0 0 -6.8066 5.5902 3.1726 C 0 0 0 0 0 0 -7.7250 6.3161 2.3895 C 0 0 0 0 0 0 -7.8139 6.0732 1.0052 C 0 0 0 0 0 0 -6.9807 5.1088 0.4045 C 0 0 0 0 0 0 -2.8883 4.0797 1.7858 Cl 0 0 0 0 0 0 -2.2423 1.4346 -0.2972 C 0 0 0 0 0 0 -1.0749 1.6273 0.3444 C 0 0 0 0 0 0 0.2282 0.8459 0.0376 C 0 0 0 0 0 0 0.0817 -0.2971 -0.4484 O 0 0 0 0 0 0 -4.6813 -0.2443 -1.3893 H 0 0 0 0 0 0 -6.0327 0.6750 -2.0475 H 0 0 0 0 0 0 -4.4038 0.9256 -2.6735 H 0 0 0 0 0 0 -5.2820 4.0650 3.1828 H 0 0 0 0 0 0 -6.7399 5.7692 4.2357 H 0 0 0 0 0 0 -8.3633 7.0554 2.8511 H 0 0 0 0 0 0 -8.5207 6.6233 0.4017 H 0 0 0 0 0 0 -7.0512 4.9189 -0.6570 H 0 0 0 0 0 0 -2.2074 0.6716 -1.0625 H 0 0 0 0 0 0 -0.9905 2.3599 1.1276 H 0 0 0 0 0 0 1.2915 1.4555 0.2750 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03282482 > 13.6429 > 9.18146e-05 > 1 > ZINC03282482-177 $$$$ ZINC03299730 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 1.1418 -0.6638 0.5639 C 0 0 0 0 0 0 1.3832 -0.3625 -0.7864 C 0 0 0 0 0 0 1.4676 0.9807 -1.1944 C 0 0 0 0 0 0 1.3246 2.0370 -0.2678 C 0 0 0 0 0 0 1.1041 1.7392 1.1125 C 0 0 0 0 0 0 1.0023 0.3807 1.4969 C 0 0 0 0 0 0 0.9832 2.7772 2.2031 C 0 0 0 0 0 0 1.5965 3.8617 2.1077 O 0 0 0 0 0 0 1.3535 3.6787 -0.9494 S 0 0 0 0 0 0 3.0082 4.1887 -0.5907 C 0 0 0 0 0 0 3.3152 5.4628 -0.0569 C 0 0 0 0 0 0 2.5455 6.5993 0.4016 C 0 0 0 0 0 0 3.3303 7.6012 0.8527 C 0 0 0 0 0 0 5.0363 7.3145 0.7575 S 0 0 0 0 0 0 4.7170 5.7112 0.0739 C 0 0 0 0 0 0 5.7220 4.8654 -0.2951 N 0 0 0 0 0 0 5.2493 3.7288 -0.8002 C 0 0 0 0 0 0 3.9918 3.3611 -1.0103 N 0 0 0 0 0 0 2.5796 8.7586 1.3766 C 0 0 0 0 0 0 1.1058 8.3798 1.0683 C 0 0 0 0 0 0 1.1013 6.9098 0.5619 C 0 0 0 0 0 0 1.0670 -1.6897 0.8915 H 0 0 0 0 0 0 1.4947 -1.1556 -1.5095 H 0 0 0 0 0 0 1.6379 1.2133 -2.2344 H 0 0 0 0 0 0 0.8256 0.1499 2.5381 H 0 0 0 0 0 0 5.9971 3.0200 -1.1236 H 0 0 0 0 0 0 2.7445 8.8591 2.4497 H 0 0 0 0 0 0 2.8775 9.6858 0.8874 H 0 0 0 0 0 0 0.4561 8.5113 1.9339 H 0 0 0 0 0 0 0.7270 9.0271 0.2774 H 0 0 0 0 0 0 0.6500 6.2407 1.2978 H 0 0 0 0 0 0 0.5504 6.7964 -0.3718 H 0 0 0 0 0 0 0.3132 2.4880 3.2213 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03299730 > 8.35059 > 8.94078e-05 > 1 > ZINC03299730-178 $$$$ ZINC03319079 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.1615 1.0302 0.1241 C 0 0 0 0 0 0 -0.7030 1.5320 1.2392 C 0 0 0 0 0 0 -2.1065 1.8007 1.2096 C 0 0 0 0 0 0 -3.2893 1.7959 0.4153 C 0 0 0 0 0 0 -4.3883 2.2255 1.1311 C 0 0 0 0 0 0 -3.9838 2.6521 2.7954 S 0 0 0 0 0 0 -2.3391 2.2256 2.4684 C 0 0 0 0 0 0 -1.1675 2.2075 3.1939 N 0 0 0 0 0 0 -0.1353 1.7680 2.4203 N 0 0 0 0 0 0 -0.9487 2.5840 4.5754 C 0 0 0 0 0 0 -0.6463 4.0677 4.6988 C 0 0 0 0 0 0 0.6800 4.5313 4.5714 C 0 0 0 0 0 0 0.9626 5.9069 4.6841 C 0 0 0 0 0 0 -0.0792 6.8235 4.9208 C 0 0 0 0 0 0 -1.4049 6.3655 5.0407 C 0 0 0 0 0 0 -1.6895 4.9900 4.9297 C 0 0 0 0 0 0 0.1951 8.1448 5.0329 F 0 0 0 0 0 0 -5.7911 2.3651 0.7030 C 0 0 0 0 0 0 -6.0679 2.0586 -0.4773 O 0 0 0 0 0 0 0.6250 0.0800 0.3875 H 0 0 0 0 0 0 0.9542 1.7420 -0.1043 H 0 0 0 0 0 0 -0.4223 0.8775 -0.7835 H 0 0 0 0 0 0 -3.3284 1.4916 -0.6195 H 0 0 0 0 0 0 -1.8387 2.3294 5.1520 H 0 0 0 0 0 0 -0.1263 1.9935 4.9807 H 0 0 0 0 0 0 1.4783 3.8303 4.3732 H 0 0 0 0 0 0 1.9764 6.2631 4.5829 H 0 0 0 0 0 0 -2.2038 7.0716 5.2112 H 0 0 0 0 0 0 -2.7119 4.6477 5.0099 H 0 0 0 0 0 0 -6.6459 2.7747 1.5185 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03319079 > 1.72893 > 0.000157178 > 1 > ZINC03319079-179 $$$$ ZINC03323214 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.0562 -1.4437 0.3906 C 0 0 0 0 0 0 -3.6021 -1.3858 0.2746 N 0 0 0 0 0 0 -2.7829 -2.5215 0.3538 C 0 0 0 0 0 0 -3.1434 -3.8696 0.5343 C 0 0 0 0 0 0 -2.1022 -4.8236 0.5857 C 0 0 0 0 0 0 -0.7494 -4.4238 0.4598 C 0 0 0 0 0 0 -0.4147 -3.0628 0.2800 C 0 0 0 0 0 0 -1.4628 -2.1243 0.2301 C 0 0 0 0 0 0 -1.4548 -0.6765 0.0572 C 0 0 0 0 0 0 -0.3568 0.1003 -0.0883 C 0 0 0 0 0 0 -0.2245 1.5446 -0.3504 C 0 0 0 0 0 0 -1.0524 2.2409 -1.2589 C 0 0 0 0 0 0 -0.8548 3.6165 -1.4976 C 0 0 0 0 0 0 0.1732 4.3219 -0.8361 C 0 0 0 0 0 0 0.9945 3.6274 0.0769 C 0 0 0 0 0 0 0.7981 2.2527 0.3162 C 0 0 0 0 0 0 0.3956 5.7871 -1.1034 C 0 0 0 0 0 0 1.3167 6.3753 -0.4925 O 0 0 0 0 0 0 -2.8638 -0.2620 0.1221 C 0 0 0 0 0 0 -3.3430 0.8689 0.0844 O 0 0 0 0 0 0 0.7126 -5.8140 0.5390 Br 0 0 0 0 0 0 -5.3398 -1.7594 1.3944 H 0 0 0 0 0 0 -5.5197 -0.4741 0.2004 H 0 0 0 0 0 0 -5.4663 -2.1532 -0.3276 H 0 0 0 0 0 0 -4.1766 -4.1690 0.6322 H 0 0 0 0 0 0 -2.3354 -5.8691 0.7230 H 0 0 0 0 0 0 0.6171 -2.7595 0.1835 H 0 0 0 0 0 0 0.5933 -0.4108 -0.0902 H 0 0 0 0 0 0 -1.8369 1.7304 -1.7951 H 0 0 0 0 0 0 -1.4863 4.1471 -2.1959 H 0 0 0 0 0 0 1.7807 4.1667 0.5859 H 0 0 0 0 0 0 1.4457 1.7474 1.0161 H 0 0 0 0 0 0 -0.3414 6.3668 -1.9326 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 M CHG 1 33 -1 M END > ZINC03323214 > 40.2265 > 9.72227e-05 > 1 > ZINC03323214-180 $$$$ ZINC03345027 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.5503 3.4435 0.2226 C 0 0 0 0 0 0 -4.8951 4.6937 0.2012 C 0 0 0 0 0 0 -3.4903 4.7434 0.1080 C 0 0 0 0 0 0 -2.7741 3.5367 0.0379 C 0 0 0 0 0 0 -3.3930 2.2671 0.0547 C 0 0 0 0 0 0 -4.8057 2.2443 0.1501 C 0 0 0 0 0 0 -2.3391 1.3021 -0.0353 C 0 0 0 0 0 0 -1.1566 2.0256 -0.1005 C 0 0 0 0 0 0 -1.4163 3.3810 -0.0569 O 0 0 0 0 0 0 0.2670 1.6073 -0.2093 C 0 0 0 0 0 0 0.5382 0.3871 -0.2666 O 0 0 0 0 0 0 -2.5109 -0.1907 -0.0543 C 0 0 0 0 0 0 -2.9793 -0.7667 1.6047 S 0 0 0 0 0 0 -3.3948 -2.4975 1.3483 C 0 0 0 0 0 0 -3.4851 -3.0062 0.1886 N 0 0 0 0 0 0 -3.7352 -4.4373 0.1739 C 0 0 0 0 0 0 -4.2313 -4.8984 1.5520 C 0 0 0 0 0 0 -3.7401 -3.6117 2.6902 S 0 0 0 0 0 0 -6.6276 3.4018 0.2971 H 0 0 0 0 0 0 -5.4660 5.6095 0.2577 H 0 0 0 0 0 0 -2.9504 5.6769 0.0899 H 0 0 0 0 0 0 -5.3041 1.2877 0.1721 H 0 0 0 0 0 0 -3.2955 -0.4635 -0.7592 H 0 0 0 0 0 0 -1.6158 -0.7195 -0.3771 H 0 0 0 0 0 0 -4.4616 -4.6894 -0.5994 H 0 0 0 0 0 0 -2.8105 -4.9564 -0.0834 H 0 0 0 0 0 0 -5.3189 -4.9704 1.5608 H 0 0 0 0 0 0 -3.8188 -5.8648 1.8409 H 0 0 0 0 0 0 1.1572 2.4862 -0.2489 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03345027 > 18.193 > 7.51949e-05 > 1 > ZINC03345027-181 $$$$ ZINC03355861 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1847 -4.1743 7.1525 C 0 0 0 0 0 0 2.1107 -4.9484 6.6755 C 0 0 0 0 0 0 1.3655 -4.5099 5.5635 C 0 0 0 0 0 0 1.6816 -3.2962 4.9151 C 0 0 0 0 0 0 2.7635 -2.5259 5.4027 C 0 0 0 0 0 0 3.5098 -2.9626 6.5149 C 0 0 0 0 0 0 0.8735 -2.8846 3.7534 C 0 0 0 0 0 0 1.0551 -1.7785 3.0041 C 0 0 0 0 0 0 0.1645 -1.4889 1.8873 C 0 0 0 0 0 0 -0.9832 -1.9357 1.8165 O 0 0 0 0 0 0 0.6650 -0.6319 0.9605 N 0 0 0 0 0 0 -0.2095 0.1049 0.0356 C 0 0 0 0 0 0 -0.0202 1.6240 0.2219 C 0 0 0 0 0 0 1.4607 2.0526 0.1030 C 0 0 0 0 0 0 2.3613 1.1629 0.9880 C 0 0 0 0 0 0 2.0895 -0.3275 0.7350 C 0 0 0 0 0 0 1.6402 3.5457 0.4373 C 0 0 0 0 0 0 0.7145 4.3208 0.1143 O 0 0 0 0 0 0 3.7571 -4.5074 8.0059 H 0 0 0 0 0 0 1.8561 -5.8785 7.1619 H 0 0 0 0 0 0 0.5428 -5.1133 5.2080 H 0 0 0 0 0 0 3.0366 -1.5908 4.9383 H 0 0 0 0 0 0 4.3318 -2.3630 6.8778 H 0 0 0 0 0 0 0.0586 -3.5472 3.4935 H 0 0 0 0 0 0 1.8454 -1.0853 3.2401 H 0 0 0 0 0 0 -1.2645 -0.1386 0.1700 H 0 0 0 0 0 0 0.0365 -0.1780 -0.9881 H 0 0 0 0 0 0 -0.6197 2.1651 -0.5115 H 0 0 0 0 0 0 -0.4025 1.9235 1.1990 H 0 0 0 0 0 0 1.7709 1.9350 -0.9347 H 0 0 0 0 0 0 2.1928 1.4021 2.0392 H 0 0 0 0 0 0 3.4096 1.3903 0.7892 H 0 0 0 0 0 0 2.7776 -0.9454 1.3099 H 0 0 0 0 0 0 2.3225 -0.5561 -0.3056 H 0 0 0 0 0 0 2.7063 3.8915 0.9922 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03355861 > 10.1207 > 5.8686e-05 > 1 > ZINC03355861-182 $$$$ ZINC03357885 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.5179 5.8125 0.2411 C 0 0 0 0 0 0 -0.2363 4.3873 -0.1723 C 0 0 0 0 0 0 -1.1956 3.5003 0.0619 N 0 0 0 0 0 0 -0.9390 2.2179 -0.2741 C 0 0 0 0 0 0 0.2544 1.8752 -0.9123 C 0 0 0 0 0 0 1.1954 2.8884 -1.0643 C 0 0 0 0 0 0 0.9438 4.1631 -0.7279 N 0 0 0 0 0 0 2.7637 2.6074 -1.8069 S 0 0 0 0 0 0 3.6929 1.7873 -0.4790 C 0 0 0 0 0 0 2.9842 0.6681 0.2776 C 0 0 0 0 0 0 2.5721 -0.3048 -0.3914 O 0 0 0 0 0 0 -1.9703 1.2141 0.0632 C 0 0 0 0 0 0 -1.6029 -0.1168 0.3690 C 0 0 0 0 0 0 -2.5766 -1.0855 0.6828 C 0 0 0 0 0 0 -3.9396 -0.7353 0.6952 C 0 0 0 0 0 0 -4.3239 0.5855 0.3968 C 0 0 0 0 0 0 -3.3440 1.5495 0.0847 C 0 0 0 0 0 0 -0.1760 6.5051 -0.5275 H 0 0 0 0 0 0 -1.5842 5.9719 0.3997 H 0 0 0 0 0 0 0.0083 6.0354 1.1686 H 0 0 0 0 0 0 0.4993 0.8606 -1.1933 H 0 0 0 0 0 0 4.6141 1.3836 -0.8945 H 0 0 0 0 0 0 3.9798 2.5517 0.2422 H 0 0 0 0 0 0 -0.5550 -0.3926 0.3769 H 0 0 0 0 0 0 -2.2675 -2.0937 0.9175 H 0 0 0 0 0 0 -4.6857 -1.4775 0.9378 H 0 0 0 0 0 0 -5.3674 0.8626 0.4088 H 0 0 0 0 0 0 -3.6387 2.5636 -0.1420 H 0 0 0 0 0 0 2.8405 0.8123 1.5097 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03357885 > -135.102 > 0.000149192 > 1 > ZINC03357885-183 $$$$ ZINC03388180 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1487 -2.8981 -0.2779 C 0 0 0 0 0 0 0.1303 -4.3059 -0.2295 C 0 0 0 0 0 0 -0.5990 -4.9858 0.7784 C 0 0 0 0 0 0 -1.3033 -4.2189 1.7335 C 0 0 0 0 0 0 -1.2822 -2.8123 1.6810 C 0 0 0 0 0 0 -0.5588 -2.1366 0.6773 C 0 0 0 0 0 0 -0.5574 -0.6592 0.6455 C 0 0 0 0 0 0 0.0667 0.0488 -0.2069 N 0 0 0 0 0 0 -0.0291 1.4414 -0.1411 C 0 0 0 0 0 0 -1.2831 2.1154 -0.0741 C 0 0 0 0 0 0 -1.3487 3.5266 -0.0269 C 0 0 0 0 0 0 -0.1408 4.2393 -0.0587 C 0 0 0 0 0 0 1.0763 3.5962 -0.1392 C 0 0 0 0 0 0 1.1676 2.1959 -0.1880 C 0 0 0 0 0 0 2.0751 4.5156 -0.1618 O 0 0 0 0 0 0 1.4448 5.7684 -0.0943 C 0 0 0 0 0 0 0.0541 5.5819 -0.0281 O 0 0 0 0 0 0 -2.2072 -4.9823 2.9920 Cl 0 0 0 0 0 0 -0.6624 -6.3586 0.8833 O 0 0 0 0 0 0 0.0453 -7.1440 -0.0769 C 0 0 0 0 0 0 -0.1619 -8.6421 0.1613 C 0 0 0 0 0 0 -1.3289 -9.0850 0.0764 O 0 0 0 0 0 0 0.7116 -2.4040 -1.0574 H 0 0 0 0 0 0 0.6858 -4.8462 -0.9806 H 0 0 0 0 0 0 -1.8322 -2.2582 2.4266 H 0 0 0 0 0 0 -1.1442 -0.1770 1.4335 H 0 0 0 0 0 0 -2.2052 1.5527 -0.0695 H 0 0 0 0 0 0 -2.2956 4.0421 0.0248 H 0 0 0 0 0 0 2.1298 1.7105 -0.2565 H 0 0 0 0 0 0 1.6939 6.3499 -0.9826 H 0 0 0 0 0 0 1.7855 6.3009 0.7942 H 0 0 0 0 0 0 -0.3066 -6.9217 -1.0847 H 0 0 0 0 0 0 1.1130 -6.9252 -0.0314 H 0 0 0 0 0 0 0.8612 -9.3300 0.3764 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03388180 > 39.1937 > 0.000101244 > 1 > ZINC03388180-184 $$$$ ZINC03391611 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.2650 0.9846 -1.3578 C 0 0 0 0 0 0 4.4927 0.5038 -0.2826 C 0 0 0 0 0 0 3.1890 0.9945 -0.0753 C 0 0 0 0 0 0 2.6574 1.9791 -0.9326 C 0 0 0 0 0 0 3.4350 2.4622 -2.0054 C 0 0 0 0 0 0 4.7357 1.9652 -2.2194 C 0 0 0 0 0 0 1.2950 2.4631 -0.7382 C 0 0 0 0 0 0 0.1600 1.7014 -0.8719 C 0 0 0 0 0 0 -1.3264 2.5759 -0.7030 S 0 0 0 0 0 0 -0.4413 4.0620 -0.4035 C 0 0 0 0 0 0 0.9730 3.8495 -0.3994 C 0 0 0 0 0 0 1.7233 5.0226 -0.0864 C 0 0 0 0 0 0 1.0782 6.1993 0.0797 N 0 0 0 0 0 0 -0.2448 6.2357 0.0174 C 0 0 0 0 0 0 -1.0932 5.2401 -0.2035 N 0 0 0 0 0 0 3.0608 5.0467 0.1079 N 0 0 0 0 0 0 3.8616 6.2146 -0.2611 C 0 0 0 0 0 0 5.3411 5.8593 -0.4742 C 0 0 0 0 0 0 5.9276 5.1873 0.7736 C 0 0 0 0 0 0 5.0928 3.9458 1.1401 C 0 0 2 0 0 0 5.2076 3.2138 0.3455 H 0 0 0 0 0 0 3.5940 4.3059 1.2650 C 0 0 0 0 0 0 5.6142 3.2644 2.4236 C 0 0 0 0 0 0 4.7872 2.6571 3.1405 O 0 0 0 0 0 0 6.2732 0.6240 -1.4981 H 0 0 0 0 0 0 4.9098 -0.2164 0.4061 H 0 0 0 0 0 0 2.6145 0.6399 0.7679 H 0 0 0 0 0 0 3.0373 3.2251 -2.6572 H 0 0 0 0 0 0 5.3351 2.3523 -3.0293 H 0 0 0 0 0 0 0.1274 0.6466 -1.0992 H 0 0 0 0 0 0 -0.6923 7.2062 0.1735 H 0 0 0 0 0 0 3.4572 6.6609 -1.1702 H 0 0 0 0 0 0 3.7671 6.9639 0.5261 H 0 0 0 0 0 0 5.9107 6.7564 -0.7156 H 0 0 0 0 0 0 5.4365 5.1867 -1.3273 H 0 0 0 0 0 0 5.9346 5.8833 1.6130 H 0 0 0 0 0 0 6.9650 4.9021 0.5960 H 0 0 0 0 0 0 3.4479 4.9114 2.1604 H 0 0 0 0 0 0 3.0200 3.3946 1.4337 H 0 0 0 0 0 0 6.8396 3.3445 2.6663 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03391611 > 20_R_23_22_19_21 > -17.3228 > 9.31777e-05 > 1 > 20_R_23_22_19_21 > 20_R_23_22_19_21 > ZINC03391611-185 $$$$ ZINC03394893 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.4864 9.0907 -1.2692 C 0 0 0 0 0 0 -0.8646 7.8163 -1.2211 O 0 0 0 0 0 0 -1.5186 6.8021 -0.5539 C 0 0 0 0 0 0 -2.7359 6.9697 0.1520 C 0 0 0 0 0 0 -3.3314 5.8757 0.8078 C 0 0 0 0 0 0 -2.7204 4.6090 0.7671 C 0 0 0 0 0 0 -1.5139 4.4178 0.0641 C 0 0 0 0 0 0 -0.9230 5.5250 -0.5855 C 0 0 0 0 0 0 -0.8568 3.1017 0.0215 C 0 0 0 0 0 0 -1.3524 1.7678 -0.0952 C 0 0 0 0 0 0 -0.2739 0.9440 -0.0403 C 0 0 0 0 0 0 0.8358 1.7566 0.0890 N 0 0 0 0 0 0 0.4763 3.0671 0.1280 N 0 0 0 0 0 0 2.2019 1.3763 0.1816 C 0 0 0 0 0 0 2.5986 0.0480 -0.1000 C 0 0 0 0 0 0 3.9537 -0.3280 -0.0069 C 0 0 0 0 0 0 4.9250 0.6183 0.3674 C 0 0 0 0 0 0 4.5426 1.9424 0.6481 C 0 0 0 0 0 0 3.1884 2.3200 0.5553 C 0 0 0 0 0 0 6.2262 0.2550 0.4562 F 0 0 0 0 0 0 -2.7447 1.2450 -0.2679 C 0 0 0 0 0 0 -3.7013 2.0315 -0.4193 O 0 0 0 0 0 0 -2.4661 9.0379 -1.7462 H 0 0 0 0 0 0 -1.5910 9.5198 -0.2719 H 0 0 0 0 0 0 -0.8693 9.7695 -1.8574 H 0 0 0 0 0 0 -3.2363 7.9231 0.2038 H 0 0 0 0 0 0 -4.2643 5.9970 1.3369 H 0 0 0 0 0 0 -3.1877 3.7702 1.2639 H 0 0 0 0 0 0 0.0041 5.3848 -1.1208 H 0 0 0 0 0 0 -0.2461 -0.1329 -0.0897 H 0 0 0 0 0 0 1.8719 -0.6929 -0.3963 H 0 0 0 0 0 0 4.2501 -1.3429 -0.2244 H 0 0 0 0 0 0 5.2879 2.6687 0.9345 H 0 0 0 0 0 0 2.9064 3.3398 0.7746 H 0 0 0 0 0 0 -2.8900 0.0014 -0.2618 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03394893 > 0.527123 > 0.00014219 > 1 > ZINC03394893-186 $$$$ ZINC03415995 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.5283 1.6313 0.1790 C 0 0 0 0 0 0 0.0752 1.1308 0.1117 C 0 0 0 0 0 0 -0.6127 1.5621 -1.1950 C 0 0 0 0 0 0 -0.6866 1.5649 1.2764 N 0 0 0 0 0 0 -1.2920 0.7768 2.2519 C 0 0 0 0 0 0 -1.8839 1.7025 3.1312 C 0 0 0 0 0 0 -1.5742 2.9919 2.5934 C 0 0 0 0 0 0 -0.8632 2.9007 1.4915 N 0 0 0 0 0 0 -2.5757 1.1500 4.2293 C 0 0 0 0 0 0 -2.6165 -0.2545 4.3532 C 0 0 0 0 0 0 -1.9787 -1.0751 3.4068 C 0 0 0 0 0 0 -1.3089 -0.5847 2.3384 N 0 0 0 0 0 0 -1.9940 -2.5519 3.5283 C 0 0 0 0 0 0 -2.0528 -3.1756 4.7968 C 0 0 0 0 0 0 -2.0774 -4.5791 4.9203 C 0 0 0 0 0 0 -2.0439 -5.3876 3.7694 C 0 0 0 0 0 0 -1.9850 -4.7877 2.4982 C 0 0 0 0 0 0 -1.9609 -3.3833 2.3833 C 0 0 0 0 0 0 -3.2534 2.0234 5.2469 C 0 0 0 0 0 0 -3.2108 3.2659 5.1062 O 0 0 0 0 0 0 1.5752 2.7204 0.1468 H 0 0 0 0 0 0 2.0066 1.3078 1.1040 H 0 0 0 0 0 0 2.1173 1.2457 -0.6527 H 0 0 0 0 0 0 0.0977 0.0402 0.1321 H 0 0 0 0 0 0 -0.0839 1.1752 -2.0655 H 0 0 0 0 0 0 -1.6369 1.1898 -1.2345 H 0 0 0 0 0 0 -0.6531 2.6484 -1.2824 H 0 0 0 0 0 0 -1.8575 3.9573 2.9906 H 0 0 0 0 0 0 -3.1629 -0.6593 5.1935 H 0 0 0 0 0 0 -2.0719 -2.5671 5.6895 H 0 0 0 0 0 0 -2.1222 -5.0303 5.9006 H 0 0 0 0 0 0 -2.0636 -6.4635 3.8619 H 0 0 0 0 0 0 -1.9596 -5.4002 1.6092 H 0 0 0 0 0 0 -1.9189 -2.9292 1.4039 H 0 0 0 0 0 0 -3.8375 1.4699 6.2063 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 2 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03415995 > -36.0429 > 5.82778e-05 > 1 > ZINC03415995-187 $$$$ ZINC03439071 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9359 3.6217 -0.2182 C 0 0 0 0 0 0 4.8809 4.9686 -0.6130 C 0 0 0 0 0 0 3.6450 5.6382 -0.6216 C 0 0 0 0 0 0 2.4626 4.9683 -0.2306 C 0 0 0 0 0 0 2.5053 3.6094 0.1886 C 0 0 0 0 0 0 3.7619 2.9503 0.1736 C 0 0 0 0 0 0 1.2155 2.9588 0.5906 C 0 0 0 0 0 0 0.1121 3.6376 0.4894 N 0 0 0 0 0 0 0.0596 4.9466 0.0513 N 0 0 0 0 0 0 1.1462 5.6942 -0.2688 C 0 0 0 0 0 0 1.0945 6.8914 -0.5645 O 0 0 0 0 0 0 -1.3060 5.4654 -0.0821 C 0 0 0 0 0 0 -1.6624 5.9805 -1.4725 C 0 0 0 0 0 0 -1.4705 5.1513 -2.5987 C 0 0 0 0 0 0 -1.7980 5.6175 -3.8868 C 0 0 0 0 0 0 -2.3219 6.9146 -4.0525 C 0 0 0 0 0 0 -2.5179 7.7438 -2.9318 C 0 0 0 0 0 0 -2.1906 7.2781 -1.6442 C 0 0 0 0 0 0 -3.0255 8.9889 -3.0937 F 0 0 0 0 0 0 1.0678 1.4833 1.1615 C 0 0 0 0 0 0 2.1075 0.8539 1.4566 O 0 0 0 0 0 0 5.8773 3.0927 -0.2137 H 0 0 0 0 0 0 5.7809 5.4842 -0.9135 H 0 0 0 0 0 0 3.6001 6.6717 -0.9346 H 0 0 0 0 0 0 3.8577 1.9149 0.4575 H 0 0 0 0 0 0 -2.0365 4.7000 0.1874 H 0 0 0 0 0 0 -1.4315 6.2656 0.6483 H 0 0 0 0 0 0 -1.0677 4.1550 -2.4691 H 0 0 0 0 0 0 -1.6454 4.9791 -4.7444 H 0 0 0 0 0 0 -2.5738 7.2777 -5.0372 H 0 0 0 0 0 0 -2.3377 7.9258 -0.7932 H 0 0 0 0 0 0 -0.0994 1.0463 1.2960 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03439071 > 60.937 > 9.67092e-05 > 1 > ZINC03439071-188 $$$$ ZINC03439745 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.9707 9.2812 -4.8995 C 0 0 0 0 0 0 -2.7251 8.8803 -3.5605 O 0 0 0 0 0 0 -2.2403 7.6084 -3.3435 C 0 0 0 0 0 0 -2.0205 6.6533 -4.3679 C 0 0 0 0 0 0 -1.5251 5.3730 -4.0536 C 0 0 0 0 0 0 -1.2434 5.0325 -2.7183 C 0 0 0 0 0 0 -1.4523 5.9742 -1.6901 C 0 0 0 0 0 0 -1.9537 7.2535 -2.0099 C 0 0 0 0 0 0 -1.1528 5.5989 -0.2424 C 0 0 0 0 0 0 0.1717 5.0094 -0.0164 N 0 0 0 0 0 0 1.3122 5.6501 -0.3782 C 0 0 0 0 0 0 1.3490 6.8136 -0.7879 O 0 0 0 0 0 0 2.5755 4.8466 -0.2357 C 0 0 0 0 0 0 3.8068 5.3928 -0.6663 C 0 0 0 0 0 0 4.9938 4.6471 -0.5622 C 0 0 0 0 0 0 4.9505 3.3471 -0.0319 C 0 0 0 0 0 0 3.7274 2.7991 0.3999 C 0 0 0 0 0 0 2.5190 3.5387 0.3210 C 0 0 0 0 0 0 1.1819 3.0198 0.7583 C 0 0 0 0 0 0 0.1280 3.7532 0.5578 N 0 0 0 0 0 0 0.9287 1.6278 1.4821 C 0 0 0 0 0 0 1.9201 0.9741 1.8751 O 0 0 0 0 0 0 -3.3235 10.3123 -4.9068 H 0 0 0 0 0 0 -2.0615 9.2393 -5.5009 H 0 0 0 0 0 0 -3.7418 8.6654 -5.3641 H 0 0 0 0 0 0 -2.2244 6.8762 -5.4031 H 0 0 0 0 0 0 -1.3596 4.6479 -4.8365 H 0 0 0 0 0 0 -0.8651 4.0478 -2.4773 H 0 0 0 0 0 0 -2.1138 7.9796 -1.2268 H 0 0 0 0 0 0 -1.9385 4.9198 0.0944 H 0 0 0 0 0 0 -1.2353 6.4848 0.3884 H 0 0 0 0 0 0 3.8370 6.3891 -1.0839 H 0 0 0 0 0 0 5.9314 5.0682 -0.8936 H 0 0 0 0 0 0 5.8532 2.7598 0.0469 H 0 0 0 0 0 0 3.7473 1.7940 0.7888 H 0 0 0 0 0 0 -0.2661 1.2788 1.6298 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03439745 > 64.8401 > 4.52526e-05 > 1 > ZINC03439745-189 $$$$ ZINC03491475 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.4030 -1.6323 -0.8628 C 0 0 0 0 0 0 1.3152 -0.2820 -0.2277 C 0 0 0 0 0 0 0.7619 0.0298 0.9880 C 0 0 0 0 0 0 0.8804 1.7335 1.3344 S 0 0 0 0 0 0 1.6898 1.9670 -0.2166 C 0 0 0 0 0 0 1.8377 0.8257 -0.8977 N 0 0 0 0 0 0 2.2624 3.5235 -0.8220 S 0 0 0 0 0 0 1.4971 4.6500 0.3881 C 0 0 0 0 0 0 1.7684 6.1100 0.1172 C 0 0 0 0 0 0 2.2247 6.7904 -1.0703 C 0 0 0 0 0 0 2.5940 6.4621 -2.4009 C 0 0 0 0 0 0 3.0131 7.4523 -3.3180 C 0 0 0 0 0 0 3.0729 8.8065 -2.9303 C 0 0 0 0 0 0 2.7075 9.1681 -1.6202 C 0 0 0 0 0 0 2.2934 8.1637 -0.7290 C 0 0 0 0 0 0 1.8933 8.3400 0.5681 O 0 0 0 0 0 0 1.5573 7.1013 1.0641 C 0 0 0 0 0 0 1.0372 7.0316 2.4570 C 0 0 0 0 0 0 0.6453 5.9258 2.8967 O 0 0 0 0 0 0 0.8834 -1.6475 -1.8209 H 0 0 0 0 0 0 2.4409 -1.9108 -1.0455 H 0 0 0 0 0 0 0.9590 -2.4022 -0.2322 H 0 0 0 0 0 0 0.2935 -0.6260 1.7048 H 0 0 0 0 0 0 0.4212 4.4761 0.4212 H 0 0 0 0 0 0 1.8922 4.3839 1.3689 H 0 0 0 0 0 0 2.5537 5.4322 -2.7160 H 0 0 0 0 0 0 3.2900 7.1665 -4.3229 H 0 0 0 0 0 0 3.3939 9.5623 -3.6326 H 0 0 0 0 0 0 2.7332 10.1919 -1.2824 H 0 0 0 0 0 0 0.9954 8.0739 3.1474 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03491475 > 6.57405 > 0.000113842 > 1 > ZINC03491475-190 $$$$ ZINC03545252 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.4420 9.1819 -3.3919 C 0 0 0 0 0 0 -2.2293 7.7141 -3.0883 C 0 0 0 0 0 0 -2.3733 6.7478 -4.1024 C 0 0 0 0 0 0 -2.1617 5.3871 -3.8132 C 0 0 0 0 0 0 -1.8087 4.9769 -2.5103 C 0 0 0 0 0 0 -1.6664 5.9468 -1.4845 C 0 0 0 0 0 0 -1.8804 7.3096 -1.7847 C 0 0 0 0 0 0 -1.2894 5.5491 -0.0560 C 0 0 0 0 0 0 0.0681 5.0181 0.1110 N 0 0 0 0 0 0 1.1655 5.6979 -0.3078 C 0 0 0 0 0 0 1.1482 6.8711 -0.6908 O 0 0 0 0 0 0 2.4569 4.9284 -0.2559 C 0 0 0 0 0 0 3.6406 5.5075 -0.7688 C 0 0 0 0 0 0 4.8510 4.7928 -0.7499 C 0 0 0 0 0 0 4.8787 3.4909 -0.2228 C 0 0 0 0 0 0 3.7034 2.9103 0.2909 C 0 0 0 0 0 0 2.4742 3.6188 0.2990 C 0 0 0 0 0 0 1.1856 3.0635 0.8252 C 0 0 0 0 0 0 0.1008 3.7668 0.6979 N 0 0 0 0 0 0 1.0208 1.6648 1.5594 C 0 0 0 0 0 0 2.0545 1.0552 1.9124 O 0 0 0 0 0 0 -1.5821 3.4976 -2.2412 C 0 0 0 0 0 0 -3.4340 9.4930 -3.0646 H 0 0 0 0 0 0 -1.7001 9.7894 -2.8728 H 0 0 0 0 0 0 -2.3518 9.3801 -4.4601 H 0 0 0 0 0 0 -2.6395 7.0433 -5.1063 H 0 0 0 0 0 0 -2.2680 4.6557 -4.6007 H 0 0 0 0 0 0 -1.7570 8.0518 -1.0095 H 0 0 0 0 0 0 -2.0329 4.8384 0.3090 H 0 0 0 0 0 0 -1.3832 6.4169 0.5976 H 0 0 0 0 0 0 3.6153 6.5047 -1.1846 H 0 0 0 0 0 0 5.7519 5.2389 -1.1444 H 0 0 0 0 0 0 5.7997 2.9274 -0.2094 H 0 0 0 0 0 0 3.7744 1.9049 0.6737 H 0 0 0 0 0 0 -2.1068 3.1707 -1.3431 H 0 0 0 0 0 0 -1.9346 2.8820 -3.0683 H 0 0 0 0 0 0 -0.5194 3.2953 -2.1047 H 0 0 0 0 0 0 -0.1517 1.2656 1.7530 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03545252 > 62.2033 > 0.000137947 > 1 > ZINC03545252-191 $$$$ ZINC03559216 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.4028 8.9284 -5.9064 C 0 0 0 0 0 0 -2.7953 7.1626 -5.7834 S 0 0 0 0 0 0 -2.3804 6.6618 -4.1404 C 0 0 0 0 0 0 -1.9264 5.3480 -3.9172 C 0 0 0 0 0 0 -1.5817 4.9318 -2.6165 C 0 0 0 0 0 0 -1.6946 5.8264 -1.5312 C 0 0 0 0 0 0 -2.1614 7.1387 -1.7558 C 0 0 0 0 0 0 -2.5027 7.5565 -3.0572 C 0 0 0 0 0 0 -1.3138 5.3660 -0.1276 C 0 0 0 0 0 0 0.0675 4.8935 0.0237 N 0 0 0 0 0 0 1.1346 5.6172 -0.4032 C 0 0 0 0 0 0 1.0625 6.7794 -0.8128 O 0 0 0 0 0 0 2.4608 4.9113 -0.3331 C 0 0 0 0 0 0 3.6166 5.5335 -0.8591 C 0 0 0 0 0 0 4.8591 4.8768 -0.8240 C 0 0 0 0 0 0 4.9470 3.5898 -0.2679 C 0 0 0 0 0 0 3.7997 2.9667 0.2592 C 0 0 0 0 0 0 2.5389 3.6174 0.2523 C 0 0 0 0 0 0 1.2770 3.0149 0.7913 C 0 0 0 0 0 0 0.1583 3.6570 0.6341 N 0 0 0 0 0 0 1.1817 1.6398 1.5807 C 0 0 0 0 0 0 2.2451 1.0901 1.9435 O 0 0 0 0 0 0 -3.0845 9.5209 -5.2971 H 0 0 0 0 0 0 -1.3810 9.1133 -5.5738 H 0 0 0 0 0 0 -2.4946 9.2595 -6.9406 H 0 0 0 0 0 0 -1.8339 4.6594 -4.7439 H 0 0 0 0 0 0 -1.2248 3.9249 -2.4475 H 0 0 0 0 0 0 -2.2456 7.8323 -0.9323 H 0 0 0 0 0 0 -2.8579 8.5629 -3.2101 H 0 0 0 0 0 0 -2.0200 4.5872 0.1674 H 0 0 0 0 0 0 -1.4628 6.1838 0.5782 H 0 0 0 0 0 0 3.5456 6.5188 -1.2973 H 0 0 0 0 0 0 5.7387 5.3553 -1.2285 H 0 0 0 0 0 0 5.8932 3.0701 -0.2422 H 0 0 0 0 0 0 3.9169 1.9742 0.6637 H 0 0 0 0 0 0 0.0302 1.2011 1.8104 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03559216 > 61.9396 > 0.00016289 > 1 > ZINC03559216-192 $$$$ ZINC03584244 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8335 2.8052 -6.1066 C 0 0 0 0 0 0 -0.8523 1.3892 -5.9969 O 0 0 0 0 0 0 -1.0459 0.8441 -4.7465 C 0 0 0 0 0 0 -0.9553 -0.5574 -4.6373 C 0 0 0 0 0 0 -1.1320 -1.1983 -3.3952 C 0 0 0 0 0 0 -1.3990 -0.4453 -2.2334 C 0 0 0 0 0 0 -1.5136 0.9586 -2.3433 C 0 0 0 0 0 0 -1.3322 1.5998 -3.5833 C 0 0 0 0 0 0 -1.5842 -1.1538 -0.9502 C 0 0 0 0 0 0 -1.0800 -0.8281 0.1960 N 0 0 0 0 0 0 -0.1791 0.1989 0.3177 N 0 0 0 0 0 0 -0.6521 1.3630 0.9390 C 0 0 0 0 0 0 0.0798 2.4787 1.1115 C 0 0 0 0 0 0 1.4992 2.4839 0.6573 C 0 0 0 0 0 0 2.3453 3.6204 0.7027 C 0 0 0 0 0 0 3.6746 3.5570 0.2457 C 0 0 0 0 0 0 4.1823 2.3574 -0.2803 C 0 0 0 0 0 0 3.3506 1.2262 -0.3573 C 0 0 0 0 0 0 2.0126 1.2803 0.0982 C 0 0 0 0 0 0 1.1297 0.0606 -0.0386 C 0 0 0 0 0 0 1.5963 -0.9914 -0.4966 O 0 0 0 0 0 0 -0.5338 3.7144 1.8729 C 0 0 0 0 0 0 -1.7603 3.8873 1.6953 O 0 0 0 0 0 0 -0.6203 3.0838 -7.1383 H 0 0 0 0 0 0 -1.7990 3.2378 -5.8412 H 0 0 0 0 0 0 -0.0562 3.2440 -5.4792 H 0 0 0 0 0 0 -0.7380 -1.1452 -5.5164 H 0 0 0 0 0 0 -1.0431 -2.2730 -3.3347 H 0 0 0 0 0 0 -1.7415 1.5605 -1.4747 H 0 0 0 0 0 0 -1.4191 2.6753 -3.6066 H 0 0 0 0 0 0 -2.2024 -2.0506 -0.9806 H 0 0 0 0 0 0 -1.6758 1.3082 1.2829 H 0 0 0 0 0 0 1.9903 4.5624 1.0923 H 0 0 0 0 0 0 4.2994 4.4353 0.3034 H 0 0 0 0 0 0 5.2020 2.3064 -0.6308 H 0 0 0 0 0 0 3.7387 0.3093 -0.7765 H 0 0 0 0 0 0 0.2118 4.3630 2.6380 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03584244 > 49.8256 > 0.000159417 > 1 > ZINC03584244-193 $$$$ ZINC03585405 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5206 -2.2392 4.0384 C 0 0 0 0 0 0 -0.7624 -3.1627 5.0708 C 0 0 0 0 0 0 -1.6274 -4.2496 4.8470 C 0 0 0 0 0 0 -2.2441 -4.4278 3.5921 C 0 0 0 0 0 0 -1.9874 -3.5150 2.5368 C 0 0 0 0 0 0 -1.1364 -2.4107 2.7844 C 0 0 0 0 0 0 -2.6300 -3.6998 1.2148 C 0 0 0 0 0 0 -2.0972 -3.5229 0.0481 N 0 0 0 0 0 0 -0.7573 -3.2710 -0.1336 N 0 0 0 0 0 0 0.1803 -4.1966 0.3638 C 0 0 0 0 0 0 1.5140 -4.0424 0.2831 C 0 0 0 0 0 0 2.0560 -2.8376 -0.4054 C 0 0 0 0 0 0 3.4343 -2.5136 -0.4766 C 0 0 0 0 0 0 3.8764 -1.3540 -1.1396 C 0 0 0 0 0 0 2.9467 -0.4848 -1.7337 C 0 0 0 0 0 0 1.5733 -0.7743 -1.6492 C 0 0 0 0 0 0 1.1185 -1.9365 -0.9829 C 0 0 0 0 0 0 -0.3674 -2.1919 -0.8634 C 0 0 0 0 0 0 -1.1695 -1.3977 -1.3721 O 0 0 0 0 0 0 2.4705 -5.1818 0.8063 C 0 0 0 0 0 0 2.0391 -5.8235 1.7902 O 0 0 0 0 0 0 -3.3109 -5.7782 3.3946 Cl 0 0 0 0 0 0 0.1494 -1.4068 4.1991 H 0 0 0 0 0 0 -0.2783 -3.0431 6.0290 H 0 0 0 0 0 0 -1.8118 -4.9614 5.6375 H 0 0 0 0 0 0 -0.9363 -1.6922 2.0034 H 0 0 0 0 0 0 -3.6711 -4.0213 1.2300 H 0 0 0 0 0 0 -0.2443 -5.0831 0.8138 H 0 0 0 0 0 0 4.1793 -3.1520 -0.0264 H 0 0 0 0 0 0 4.9332 -1.1399 -1.1890 H 0 0 0 0 0 0 3.2839 0.4045 -2.2445 H 0 0 0 0 0 0 0.8599 -0.0951 -2.0929 H 0 0 0 0 0 0 3.5194 -5.4096 0.1660 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03585405 > 52.7106 > 0.000113256 > 1 > ZINC03585405-194 $$$$ ZINC03595854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.8915 -0.4645 0.2652 C 0 0 0 0 0 0 -0.2272 0.3893 0.3067 C 0 0 0 0 0 0 -0.0549 1.7837 0.2083 C 0 0 0 0 0 0 1.2376 2.3336 0.0689 C 0 0 0 0 0 0 2.3614 1.4718 0.0273 C 0 0 0 0 0 0 2.1846 0.0759 0.1274 C 0 0 0 0 0 0 3.7690 2.0605 -0.0838 C 0 0 0 0 0 0 3.8329 3.4293 -0.8050 C 0 0 0 0 0 0 2.6706 4.3093 -0.4542 C 0 0 0 0 0 0 1.4789 3.7636 -0.0651 C 0 0 0 0 0 0 0.2757 4.9807 0.2774 S 0 0 0 0 0 0 1.4115 6.2521 -0.1282 C 0 0 0 0 0 0 2.6325 5.7363 -0.4875 C 0 0 0 0 0 0 1.0200 7.6644 -0.0424 C 0 0 0 0 0 0 1.9017 8.5260 -0.0948 O 0 0 0 0 0 0 -0.4225 7.9752 0.0177 C 0 0 0 0 0 0 -0.9751 9.0697 0.5826 C 0 0 0 0 0 0 -2.4926 9.3349 0.6085 C 0 0 0 0 0 0 -3.2350 8.4830 0.0784 O 0 0 0 0 0 0 -0.2871 10.0427 1.1897 O 0 0 0 0 0 0 0.7573 -1.5336 0.3425 H 0 0 0 0 0 0 -1.2205 -0.0216 0.4124 H 0 0 0 0 0 0 -0.9214 2.4282 0.2338 H 0 0 0 0 0 0 3.0397 -0.5833 0.1052 H 0 0 0 0 0 0 4.1235 2.1919 0.9390 H 0 0 0 0 0 0 4.4469 1.3518 -0.5595 H 0 0 0 0 0 0 4.7811 3.9236 -0.5924 H 0 0 0 0 0 0 3.8157 3.2551 -1.8811 H 0 0 0 0 0 0 3.4816 6.3416 -0.7701 H 0 0 0 0 0 0 -1.0981 7.2596 -0.4263 H 0 0 0 0 0 0 -1.0033 10.6266 1.4515 H 0 0 0 0 0 0 -2.7950 10.4041 1.1865 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03595854 > -6.55664 > 0.000108566 > 1 > ZINC03595854-195 $$$$ ZINC03595854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.8217 -0.0548 0.7934 C 0 0 0 0 0 0 -0.3035 0.7060 0.4220 C 0 0 0 0 0 0 -0.1469 2.0454 0.0153 C 0 0 0 0 0 0 1.1357 2.6335 -0.0218 C 0 0 0 0 0 0 2.2653 1.8661 0.3550 C 0 0 0 0 0 0 2.1046 0.5252 0.7623 C 0 0 0 0 0 0 3.6523 2.5114 0.3655 C 0 0 0 0 0 0 3.8268 3.6637 -0.6537 C 0 0 0 0 0 0 2.5994 4.5177 -0.7546 C 0 0 0 0 0 0 1.3667 4.0022 -0.4623 C 0 0 0 0 0 0 0.0968 5.1872 -0.6407 S 0 0 0 0 0 0 1.2642 6.3956 -1.1324 C 0 0 0 0 0 0 2.5395 5.8897 -1.1454 C 0 0 0 0 0 0 0.8177 7.7456 -1.4888 C 0 0 0 0 0 0 1.4693 8.4123 -2.2974 O 0 0 0 0 0 0 -0.4476 8.2591 -0.9264 C 0 0 0 0 0 0 -0.6983 8.4555 0.3864 C 0 0 0 0 0 0 0.2429 8.2716 1.6114 C 0 0 0 0 0 0 1.4575 8.0787 1.4155 O 0 0 0 0 0 0 -1.9081 8.8661 0.7777 O 0 0 0 0 0 0 0.6996 -1.0802 1.1097 H 0 0 0 0 0 0 -1.2894 0.2662 0.4499 H 0 0 0 0 0 0 -1.0153 2.6200 -0.2701 H 0 0 0 0 0 0 2.9631 -0.0574 1.0616 H 0 0 0 0 0 0 3.7879 2.9178 1.3686 H 0 0 0 0 0 0 4.4301 1.7611 0.2253 H 0 0 0 0 0 0 4.7013 4.2624 -0.3978 H 0 0 0 0 0 0 4.0268 3.2342 -1.6353 H 0 0 0 0 0 0 3.4119 6.4689 -1.4086 H 0 0 0 0 0 0 -1.2196 8.4868 -1.6417 H 0 0 0 0 0 0 -1.7811 8.8740 1.7322 H 0 0 0 0 0 0 -0.3631 8.4186 2.6986 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03595854 > -9.81779 > 8.12734e-05 > 1 > ZINC03595854-196 $$$$ ZINC03595854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0256 -0.5889 0.0888 C 0 0 0 0 0 0 -0.1392 0.2019 0.1019 C 0 0 0 0 0 0 -0.0392 1.6063 0.0626 C 0 0 0 0 0 0 1.2264 2.2292 0.0111 C 0 0 0 0 0 0 2.3966 1.4306 -0.0021 C 0 0 0 0 0 0 2.2922 0.0244 0.0386 C 0 0 0 0 0 0 3.7736 2.0970 -0.0180 C 0 0 0 0 0 0 3.7982 3.4947 -0.6840 C 0 0 0 0 0 0 2.5726 4.2970 -0.3629 C 0 0 0 0 0 0 1.3952 3.6740 -0.0585 C 0 0 0 0 0 0 0.1111 4.8116 0.2565 S 0 0 0 0 0 0 1.1928 6.1594 -0.0303 C 0 0 0 0 0 0 2.4567 5.7196 -0.3477 C 0 0 0 0 0 0 0.7370 7.5201 0.0714 C 0 0 0 0 0 0 1.7083 8.4149 -0.1816 O 0 0 0 0 0 0 -0.5173 7.9245 0.3837 C 0 0 0 0 0 0 -0.9530 9.3381 0.4800 C 0 0 0 0 0 0 -2.4471 9.5615 0.8730 C 0 0 0 0 0 0 -3.2497 8.6553 0.5439 O 0 0 0 0 0 0 -0.1845 10.2841 0.2470 O 0 0 0 0 0 0 0.9469 -1.6658 0.1207 H 0 0 0 0 0 0 -1.1122 -0.2653 0.1405 H 0 0 0 0 0 0 -0.9401 2.2021 0.0655 H 0 0 0 0 0 0 3.1824 -0.5870 0.0378 H 0 0 0 0 0 0 4.0689 2.2063 1.0260 H 0 0 0 0 0 0 4.5123 1.4445 -0.4836 H 0 0 0 0 0 0 4.7057 4.0299 -0.4040 H 0 0 0 0 0 0 3.8450 3.3624 -1.7653 H 0 0 0 0 0 0 3.2887 6.3716 -0.5690 H 0 0 0 0 0 0 -1.2858 7.1926 0.5839 H 0 0 0 0 0 0 1.3039 9.2761 -0.0930 H 0 0 0 0 0 0 -2.7154 10.6174 1.4914 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03595854 > 46.6172 > 6.2186e-05 > 1 > ZINC03595854-197 $$$$ ZINC03595854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7023 14.3777 -1.0671 C 0 0 0 0 0 0 4.6697 14.3737 -0.1099 C 0 0 0 0 0 0 3.9245 13.2008 0.1194 C 0 0 0 0 0 0 4.2060 12.0240 -0.6074 C 0 0 0 0 0 0 5.2435 12.0323 -1.5721 C 0 0 0 0 0 0 5.9875 13.2091 -1.7992 C 0 0 0 0 0 0 5.5224 10.7768 -2.4002 C 0 0 0 0 0 0 5.1576 9.4501 -1.6902 C 0 0 0 0 0 0 3.8928 9.5639 -0.8930 C 0 0 0 0 0 0 3.4914 10.7727 -0.3957 C 0 0 0 0 0 0 2.0065 10.6524 0.5141 S 0 0 0 0 0 0 1.9265 8.9334 0.1987 C 0 0 0 0 0 0 2.9983 8.5070 -0.5452 C 0 0 0 0 0 0 0.8720 8.1215 0.7316 C 0 0 0 0 0 0 1.3557 7.1284 1.4937 O 0 0 0 0 0 0 -0.4706 8.2361 0.6219 C 0 0 0 0 0 0 -1.2102 9.2311 -0.1912 C 0 0 0 0 0 0 -2.7482 9.2654 0.0769 C 0 0 0 0 0 0 -3.2877 8.1632 0.3447 O 0 0 0 0 0 0 -0.6862 9.9315 -1.0662 O 0 0 0 0 0 0 6.2698 15.2794 -1.2446 H 0 0 0 0 0 0 4.4442 15.2695 0.4496 H 0 0 0 0 0 0 3.1361 13.2083 0.8575 H 0 0 0 0 0 0 6.7714 13.2214 -2.5418 H 0 0 0 0 0 0 4.9106 10.8665 -3.2985 H 0 0 0 0 0 0 6.5606 10.7553 -2.7314 H 0 0 0 0 0 0 5.0946 8.6398 -2.4167 H 0 0 0 0 0 0 5.9674 9.1870 -1.0095 H 0 0 0 0 0 0 3.1587 7.4821 -0.8428 H 0 0 0 0 0 0 -1.1006 7.5385 1.1532 H 0 0 0 0 0 0 0.6130 6.6537 1.8338 H 0 0 0 0 0 0 -3.3082 10.3853 0.0365 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03595854 > 55.7459 > 0.00010125 > 1 > ZINC03595854-198 $$$$ ZINC03595854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.9723 -0.3065 0.5169 C 0 0 0 0 0 0 -0.1815 0.4218 0.1692 C 0 0 0 0 0 0 -0.0935 1.8043 -0.0851 C 0 0 0 0 0 0 1.1487 2.4682 0.0069 C 0 0 0 0 0 0 2.3066 1.7337 0.3631 C 0 0 0 0 0 0 2.2146 0.3491 0.6168 C 0 0 0 0 0 0 3.6456 2.4556 0.5231 C 0 0 0 0 0 0 3.7943 3.7266 -0.3484 C 0 0 0 0 0 0 2.5180 4.5090 -0.4315 C 0 0 0 0 0 0 1.3103 3.8880 -0.2746 C 0 0 0 0 0 0 -0.0272 4.9997 -0.4226 S 0 0 0 0 0 0 1.0761 6.3289 -0.7058 C 0 0 0 0 0 0 2.3832 5.9084 -0.6793 C 0 0 0 0 0 0 0.5758 7.6858 -0.9538 C 0 0 0 0 0 0 1.3595 8.5686 -1.3145 O 0 0 0 0 0 0 -0.9180 8.0105 -0.8981 C 0 0 0 0 0 0 -1.2338 8.7317 0.4063 C 0 0 0 0 0 0 -1.2123 7.8416 1.6697 C 0 0 0 0 0 0 -1.9761 6.8490 1.6363 O 0 0 0 0 0 0 -1.5661 9.9245 0.4078 O 0 0 0 0 0 0 0.9017 -1.3655 0.7171 H 0 0 0 0 0 0 -1.1378 -0.0751 0.1005 H 0 0 0 0 0 0 -0.9848 2.3541 -0.3494 H 0 0 0 0 0 0 3.0934 -0.2107 0.9003 H 0 0 0 0 0 0 3.7049 2.7492 1.5719 H 0 0 0 0 0 0 4.4766 1.7739 0.3432 H 0 0 0 0 0 0 4.6115 4.3443 0.0245 H 0 0 0 0 0 0 4.0760 3.4246 -1.3572 H 0 0 0 0 0 0 3.2301 6.5622 -0.8278 H 0 0 0 0 0 0 -1.5333 7.1163 -0.9666 H 0 0 0 0 0 0 -1.1788 8.6560 -1.7339 H 0 0 0 0 0 0 -0.3821 8.1461 2.5548 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 31 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03595854 > 23.1464 > 9.52849e-05 > 1 > ZINC03595854-199 $$$$ ZINC03611120 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.3002 -1.3108 0.3617 C 0 0 0 0 0 0 -8.1848 -1.3905 1.2371 O 0 0 0 0 0 0 -6.9300 -1.2199 0.6937 C 0 0 0 0 0 0 -5.8428 -1.1906 1.5915 C 0 0 0 0 0 0 -4.5262 -1.0102 1.1240 C 0 0 0 0 0 0 -4.2876 -0.8633 -0.2542 C 0 0 0 0 0 0 -5.3594 -0.9035 -1.1624 C 0 0 0 0 0 0 -6.6756 -1.0759 -0.6939 C 0 0 0 0 0 0 -2.6473 -0.6176 -0.8400 S 0 0 0 0 0 0 -2.5651 1.1548 -0.7834 C 0 0 0 0 0 0 -1.9615 1.7475 0.3263 C 0 0 0 0 0 0 -1.8867 3.0728 0.5106 N 0 0 0 0 0 0 -2.4332 3.8034 -0.4488 C 0 0 0 0 0 0 -3.0236 3.3881 -1.5409 N 0 0 0 0 0 0 -3.1076 2.0515 -1.7499 C 0 0 0 0 0 0 -3.8094 1.6106 -3.0224 C 0 0 0 0 0 0 -3.4438 0.5703 -3.6175 O 0 0 0 0 0 0 -2.3567 5.5758 -0.2530 S 0 0 0 0 0 0 -1.5972 5.7492 1.3855 C 0 0 0 0 0 0 -9.2837 -2.1126 -0.3777 H 0 0 0 0 0 0 -10.2190 -1.4135 0.9386 H 0 0 0 0 0 0 -9.3379 -0.3480 -0.1501 H 0 0 0 0 0 0 -6.0240 -1.2998 2.6498 H 0 0 0 0 0 0 -3.7009 -0.9817 1.8185 H 0 0 0 0 0 0 -5.1706 -0.7861 -2.2216 H 0 0 0 0 0 0 -7.4662 -1.0858 -1.4276 H 0 0 0 0 0 0 -1.5352 1.1370 1.1086 H 0 0 0 0 0 0 -1.5049 6.8022 1.6468 H 0 0 0 0 0 0 -2.2094 5.2545 2.1395 H 0 0 0 0 0 0 -0.6041 5.2998 1.3920 H 0 0 0 0 0 0 -4.7558 2.3049 -3.4657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03611120 > -58.8186 > 8.59391e-05 > 1 > ZINC03611120-200 $$$$ ZINC03618143 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.1959 5.0849 -1.0755 C 0 0 0 0 0 0 3.6030 4.1765 0.0143 C 0 0 0 0 0 0 4.3200 4.3339 1.3650 C 0 0 0 0 0 0 2.1589 4.3634 0.1421 N 0 0 0 0 0 0 1.1662 3.3996 -0.1008 C 0 0 0 0 0 0 1.2814 2.0476 -0.4950 C 0 0 0 0 0 0 0.1296 1.2615 -0.6842 C 0 0 0 0 0 0 -1.1449 1.8206 -0.4826 C 0 0 0 0 0 0 -1.2669 3.1670 -0.0916 C 0 0 0 0 0 0 -0.1246 3.9768 0.1056 C 0 0 0 0 0 0 0.0872 5.3430 0.4895 C 0 0 0 0 0 0 1.4937 5.5394 0.5154 C 0 0 0 0 0 0 2.0799 6.7203 0.8656 N 0 0 0 0 0 0 1.1525 7.6702 1.0365 C 0 0 0 0 0 0 -0.1873 7.5332 1.0985 N 0 0 0 0 0 0 -0.7437 6.3437 0.8112 N 0 0 0 0 0 0 1.7859 9.2421 1.5577 S 0 0 0 0 0 0 0.9279 10.2934 0.3442 C 0 0 0 0 0 0 0.9995 9.9097 -1.1337 C 0 0 0 0 0 0 1.7069 8.9330 -1.4628 O 0 0 0 0 0 0 5.2526 4.8744 -1.2364 H 0 0 0 0 0 0 3.6796 4.9461 -2.0259 H 0 0 0 0 0 0 4.1083 6.1407 -0.8135 H 0 0 0 0 0 0 3.7745 3.1528 -0.3118 H 0 0 0 0 0 0 3.8883 3.6745 2.1179 H 0 0 0 0 0 0 5.3789 4.0926 1.2767 H 0 0 0 0 0 0 4.2480 5.3560 1.7383 H 0 0 0 0 0 0 2.2505 1.6022 -0.6583 H 0 0 0 0 0 0 0.2244 0.2295 -0.9883 H 0 0 0 0 0 0 -2.0309 1.2210 -0.6315 H 0 0 0 0 0 0 -2.2453 3.6004 0.0580 H 0 0 0 0 0 0 -0.1268 10.3249 0.6141 H 0 0 0 0 0 0 1.3062 11.3090 0.4420 H 0 0 0 0 0 0 0.3482 10.6257 -1.9229 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03618143 > -0.943441 > 4.67598e-05 > 1 > ZINC03618143-201 $$$$ ZINC03619680 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 -5.7678 3.8407 2.3338 C 0 0 0 0 0 0 -5.4667 2.7701 1.4465 C 0 0 0 0 0 0 -4.9693 3.3369 0.3059 C 0 0 0 0 0 0 -4.9368 4.6929 0.4346 O 0 0 0 0 0 0 -5.4263 4.9837 1.6685 C 0 0 0 0 0 0 -4.4504 2.7516 -0.9755 C 0 0 1 0 0 0 -4.8671 1.7442 -1.0288 H 0 0 0 0 0 0 -5.0246 3.4458 -2.2451 C 0 0 0 0 0 0 -4.6015 2.7866 -3.5649 C 0 0 0 0 0 0 -3.3765 2.7005 -3.8144 O 0 0 0 0 0 0 -2.9795 2.6291 -0.9771 N 0 0 0 0 0 0 -2.1094 3.6550 -0.9760 C 0 0 0 0 0 0 -2.3599 4.8572 -0.8603 O 0 0 0 0 0 0 -0.6695 3.1603 -1.0913 C 0 0 1 0 0 0 -0.2902 3.4833 -2.0616 H 0 0 0 0 0 0 0.2955 3.6136 0.0551 C 0 0 2 0 0 0 0.4680 4.6905 0.0585 H 0 0 0 0 0 0 1.5836 2.8297 -0.1915 C 0 0 0 0 0 0 1.4413 1.4909 -0.1732 C 0 0 0 0 0 0 0.0179 1.0023 0.0913 C 0 0 2 0 0 0 -0.0389 -0.0863 0.1250 H 0 0 0 0 0 0 -0.8345 1.6164 -1.0701 C 0 0 1 0 0 0 -0.5375 1.1935 -2.0306 H 0 0 0 0 0 0 -2.3458 1.4463 -0.9404 C 0 0 0 0 0 0 -2.8543 0.3386 -0.7429 O 0 0 0 0 0 0 -0.4638 1.6249 1.4189 C 0 0 2 0 0 0 -1.4179 1.2432 1.7802 H 0 0 0 0 0 0 -0.3034 3.1432 1.3972 C 0 0 1 0 0 0 -1.1567 3.7257 1.7431 H 0 0 0 0 0 0 0.4111 2.3150 2.4487 C 0 0 0 0 0 0 -6.1795 3.7821 3.3299 H 0 0 0 0 0 0 -5.5923 1.7101 1.6114 H 0 0 0 0 0 0 -5.4597 6.0365 1.9057 H 0 0 0 0 0 0 -6.1134 3.4486 -2.1989 H 0 0 0 0 0 0 -4.7180 4.4905 -2.2821 H 0 0 0 0 0 0 2.5190 3.3388 -0.3711 H 0 0 0 0 0 0 2.2484 0.7920 -0.3362 H 0 0 0 0 0 0 1.4910 2.2003 2.3913 H 0 0 0 0 0 0 0.0227 2.3711 3.4634 H 0 0 0 0 0 0 -5.5175 2.3806 -4.3106 O 0 5 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 38 1 0 0 0 30 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03619680 > 6_R_11_3_8_7 > 14_S_12_22_16_15 > 16_R_14_28_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > 26_S_20_28_30_27 > 28_R_16_26_30_29 > 32.6799 > 0.000104549 > 1 > 6_R_11_3_8_7 > 14_S_12_22_16_15 > 16_R_14_28_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > 26_S_20_28_30_27 > 28_R_16_26_30_29 > 6_R_11_3_8_7 > 14_S_12_22_16_15 > 16_R_14_28_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > 26_S_20_28_30_27 > 28_R_16_26_30_29 > ZINC03619680-202 $$$$ ZINC03629589 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.6075 10.8165 -3.9680 C 0 0 0 0 0 0 -0.0523 10.6542 -5.1966 C 0 0 0 0 0 0 -0.8206 9.4949 -5.3943 C 0 0 0 0 0 0 -0.9593 8.5385 -4.4615 N 0 0 0 0 0 0 -0.3246 8.6869 -3.2773 C 0 0 0 0 0 0 0.4692 9.8180 -2.9911 C 0 0 0 0 0 0 -0.4893 7.6175 -2.2899 C 0 0 0 0 0 0 -0.6237 6.3188 -2.5957 N 0 0 0 0 0 0 -0.7288 5.5639 -1.4327 C 0 0 0 0 0 0 -0.8812 4.1645 -1.3476 C 0 0 0 0 0 0 -0.9698 3.4993 -0.1016 C 0 0 0 0 0 0 -0.9351 4.2622 1.0854 C 0 0 0 0 0 0 -0.7818 5.6585 1.0361 C 0 0 0 0 0 0 -0.6796 6.2989 -0.2116 C 0 0 0 0 0 0 -0.4739 8.0101 -0.5599 S 0 0 0 0 0 0 -1.1654 1.9818 -0.0470 C 0 0 0 0 0 0 -0.0315 1.2778 0.7126 C 0 0 0 0 0 0 -0.1148 1.2402 1.9617 O 0 0 0 0 0 0 1.2127 11.6908 -3.7788 H 0 0 0 0 0 0 0.0297 11.3967 -5.9758 H 0 0 0 0 0 0 -1.3411 9.3345 -6.3269 H 0 0 0 0 0 0 0.9760 9.9111 -2.0423 H 0 0 0 0 0 0 -0.9073 3.5909 -2.2600 H 0 0 0 0 0 0 -0.9923 3.7442 2.0368 H 0 0 0 0 0 0 -0.7313 6.2263 1.9513 H 0 0 0 0 0 0 -1.2257 1.5636 -1.0511 H 0 0 0 0 0 0 -2.1082 1.7563 0.4498 H 0 0 0 0 0 0 0.8678 0.7388 0.0299 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03629589 > -5.5026 > 0.000135927 > 1 > ZINC03629589-203 $$$$ ZINC03637954 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.1495 3.6240 -3.5622 C 0 0 0 0 0 0 0.7284 3.3891 -3.0880 C 0 0 0 0 0 0 0.0139 2.3222 -3.4801 C 0 0 0 0 0 0 0.1556 4.4321 -2.1427 C 0 0 0 0 0 0 0.7860 4.3935 -0.7270 C 0 0 2 0 0 0 1.8638 4.5428 -0.7834 H 0 0 0 0 0 0 0.4927 3.0982 0.0383 C 0 0 2 0 0 0 1.3213 1.8493 -0.1262 C 0 0 0 0 0 0 0.5377 0.8762 0.3395 C 0 0 0 0 0 0 -0.7740 1.5374 0.7401 C 0 0 2 0 0 0 -1.6499 0.8886 0.7024 H 0 0 0 0 0 0 -0.8140 2.5965 -0.2021 O 0 0 0 0 0 0 -0.6083 2.3891 2.0269 C 0 0 1 0 0 0 -0.1724 1.7907 2.8262 H 0 0 0 0 0 0 0.4079 3.4549 1.5188 C 0 0 2 0 0 0 1.3700 3.3467 2.0174 H 0 0 0 0 0 0 0.0888 4.9462 1.4488 C 0 0 0 0 0 0 -0.0671 5.6416 2.4565 O 0 0 0 0 0 0 0.2543 5.4191 0.1898 N 0 0 0 0 0 0 0.0940 6.7896 -0.1821 C 0 0 0 0 0 0 1.0373 7.4191 -1.0276 C 0 0 0 0 0 0 0.8707 8.7675 -1.4001 C 0 0 0 0 0 0 -0.2376 9.4980 -0.9330 C 0 0 0 0 0 0 -1.1817 8.8805 -0.0928 C 0 0 0 0 0 0 -1.0178 7.5325 0.2806 C 0 0 0 0 0 0 -0.3931 10.7938 -1.2947 F 0 0 0 0 0 0 -1.9590 2.9385 2.5240 C 0 0 0 0 0 0 -2.6311 3.6869 1.7804 O 0 0 0 0 0 0 2.8443 3.5975 -2.7232 H 0 0 0 0 0 0 2.4593 2.8619 -4.2778 H 0 0 0 0 0 0 2.2304 4.5968 -4.0474 H 0 0 0 0 0 0 0.4180 1.5820 -4.1535 H 0 0 0 0 0 0 -0.9949 2.1715 -3.1194 H 0 0 0 0 0 0 -0.9244 4.2967 -2.0570 H 0 0 0 0 0 0 0.2882 5.4055 -2.6108 H 0 0 0 0 0 0 2.3272 1.7972 -0.5122 H 0 0 0 0 0 0 0.7501 -0.1777 0.4313 H 0 0 0 0 0 0 1.8958 6.8745 -1.3903 H 0 0 0 0 0 0 1.5925 9.2464 -2.0436 H 0 0 0 0 0 0 -2.0333 9.4378 0.2669 H 0 0 0 0 0 0 -1.7523 7.0634 0.9241 H 0 0 0 0 0 0 -2.3145 2.5501 3.6582 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03637954 > 5_R_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_R_27_10_15_14 > 15_S_17_7_13_16 > 60.9582 > 9.84721e-05 > 1 > 5_R_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_R_27_10_15_14 > 15_S_17_7_13_16 > 5_R_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_R_27_10_15_14 > 15_S_17_7_13_16 > ZINC03637954-204 $$$$ ZINC03656494 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 6.0481 3.0456 -1.7178 C 0 0 0 0 0 0 5.7022 2.2630 -0.4397 C 0 0 0 0 0 0 4.1981 1.9346 -0.2947 C 0 0 2 0 0 0 3.6343 2.8549 -0.4482 H 0 0 0 0 0 0 3.8911 1.5302 1.1594 C 0 0 0 0 0 0 3.4525 0.3773 1.3645 O 0 0 0 0 0 0 3.6661 0.7799 -1.6052 S 0 0 0 0 0 0 1.9497 0.7682 -1.2020 C 0 0 0 0 0 0 1.1146 1.7942 -1.4385 N 0 0 0 0 0 0 -0.1903 1.3826 -1.0835 N 0 0 0 0 0 0 -0.1015 0.1429 -0.6634 C 0 0 0 0 0 0 1.2072 -0.2457 -0.7515 N 0 0 0 0 0 0 1.5031 -1.4839 -0.3961 C 0 0 0 0 0 0 2.7464 -2.1571 -0.3591 C 0 0 0 0 0 0 2.7703 -3.5100 0.0642 C 0 0 0 0 0 0 1.5877 -4.1979 0.4478 C 0 0 0 0 0 0 0.3312 -3.5514 0.4319 C 0 0 0 0 0 0 0.3425 -2.2129 0.0112 C 0 0 0 0 0 0 -1.1150 -1.2019 -0.0674 S 0 0 0 0 0 0 5.8083 2.4728 -2.6134 H 0 0 0 0 0 0 5.4937 3.9833 -1.7605 H 0 0 0 0 0 0 7.1110 3.2830 -1.7494 H 0 0 0 0 0 0 6.0341 2.8493 0.4190 H 0 0 0 0 0 0 6.2740 1.3356 -0.4034 H 0 0 0 0 0 0 3.6728 -1.6608 -0.5998 H 0 0 0 0 0 0 3.7213 -4.0191 0.1134 H 0 0 0 0 0 0 1.6543 -5.2253 0.7739 H 0 0 0 0 0 0 -0.5773 -4.0497 0.7345 H 0 0 0 0 0 0 4.1143 2.3789 2.0491 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M CHG 1 29 -1 M END > ZINC03656494 > 3_R_7_5_2_4 > 22.0891 > 9.53778e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03656494-205 $$$$ ZINC03656651 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.4465 7.1105 -0.1045 C 0 0 0 0 0 0 -5.0286 7.4094 0.0804 N 0 0 0 0 0 0 -4.7303 8.8251 0.2821 C 0 0 0 0 0 0 -4.0667 6.4486 0.0667 C 0 0 0 0 0 0 -4.4031 5.0787 0.1723 C 0 0 0 0 0 0 -3.4054 4.0846 0.1585 C 0 0 0 0 0 0 -2.0414 4.4280 0.0382 C 0 0 0 0 0 0 -1.7005 5.7948 -0.0688 C 0 0 0 0 0 0 -2.6987 6.7889 -0.0539 C 0 0 0 0 0 0 -1.0198 3.3728 0.0259 C 0 0 0 0 0 0 -1.3060 2.0628 0.0652 N 0 0 0 0 0 0 -0.1321 1.3135 0.0418 C 0 0 0 0 0 0 -0.0378 -0.0934 0.0694 C 0 0 0 0 0 0 1.2204 -0.7364 0.0410 C 0 0 0 0 0 0 2.4104 0.0186 -0.0156 C 0 0 0 0 0 0 2.3335 1.4247 -0.0437 C 0 0 0 0 0 0 1.0786 2.0619 -0.0153 C 0 0 0 0 0 0 0.7073 3.7806 -0.0401 S 0 0 0 0 0 0 3.7515 -0.6598 -0.0461 C 0 0 0 0 0 0 4.7740 0.0592 -0.0963 O 0 0 0 0 0 0 -6.8669 6.6815 0.8059 H 0 0 0 0 0 0 -7.0243 8.0006 -0.3560 H 0 0 0 0 0 0 -6.5884 6.3981 -0.9184 H 0 0 0 0 0 0 -4.3158 9.2602 -0.6280 H 0 0 0 0 0 0 -5.6180 9.3966 0.5553 H 0 0 0 0 0 0 -4.0065 8.9565 1.0877 H 0 0 0 0 0 0 -5.4291 4.7628 0.2762 H 0 0 0 0 0 0 -3.6934 3.0468 0.2438 H 0 0 0 0 0 0 -0.6712 6.1033 -0.1672 H 0 0 0 0 0 0 -2.3884 7.8176 -0.1484 H 0 0 0 0 0 0 -0.9380 -0.6822 0.1126 H 0 0 0 0 0 0 1.2930 -1.8153 0.0621 H 0 0 0 0 0 0 3.2582 1.9825 -0.0870 H 0 0 0 0 0 0 3.7909 -1.9089 -0.0201 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03656651 > -9.41448 > 0.000106601 > 1 > ZINC03656651-206 $$$$ ZINC03661952 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7839 -2.0029 3.1937 C 0 0 0 0 0 0 7.0911 -2.4386 3.4866 C 0 0 0 0 0 0 8.1997 -1.6928 3.0436 C 0 0 0 0 0 0 8.0034 -0.5081 2.3099 C 0 0 0 0 0 0 6.6973 -0.0709 2.0166 C 0 0 0 0 0 0 5.5822 -0.8193 2.4456 C 0 0 0 0 0 0 4.3005 -0.3046 2.1351 N 0 0 0 0 0 0 3.1613 -0.9627 1.8732 C 0 0 0 0 0 0 3.0611 -2.1856 2.0094 O 0 0 0 0 0 0 1.8881 -0.1370 1.5226 C 0 0 2 0 0 0 1.4934 0.1835 2.4864 H 0 0 0 0 0 0 0.8136 -1.0066 0.7947 C 0 0 2 0 0 0 0.7495 -2.0591 1.0728 H 0 0 0 0 0 0 1.1905 -0.7558 -0.6714 C 0 0 0 0 0 0 0.9635 0.7580 -0.5717 C 0 0 2 0 0 0 1.0653 1.3038 -1.5110 H 0 0 0 0 0 0 1.9633 1.1318 0.5615 C 0 0 2 0 0 0 1.5946 2.0109 1.0903 H 0 0 0 0 0 0 3.3514 1.5365 0.0307 C 0 0 0 0 0 0 3.6293 1.3577 -1.1721 O 0 0 0 0 0 0 -0.4259 0.7707 0.0280 C 0 0 0 0 0 0 -0.5129 -0.2763 0.8481 C 0 0 0 0 0 0 10.0719 -2.3204 3.4703 Br 0 0 0 0 0 0 4.9433 -2.5808 3.5476 H 0 0 0 0 0 0 7.2431 -3.3449 4.0521 H 0 0 0 0 0 0 8.8512 0.0663 1.9694 H 0 0 0 0 0 0 6.5443 0.8385 1.4484 H 0 0 0 0 0 0 4.2820 0.6724 1.7926 H 0 0 0 0 0 0 2.2174 -1.0302 -0.9235 H 0 0 0 0 0 0 0.5168 -1.2417 -1.3790 H 0 0 0 0 0 0 -1.1669 1.5328 -0.1608 H 0 0 0 0 0 0 -1.3442 -0.5594 1.4757 H 0 0 0 0 0 0 4.1346 2.0091 0.8859 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03661952 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 27.9715 > 0.000145942 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC03661952-207 $$$$ ZINC03671522 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.0188 8.4699 0.3398 C 0 0 0 0 0 0 -6.9901 9.4291 0.2726 C 0 0 0 0 0 0 -5.6651 9.0236 0.0174 C 0 0 0 0 0 0 -5.3551 7.6583 -0.1616 C 0 0 0 0 0 0 -6.3966 6.7017 -0.1074 C 0 0 0 0 0 0 -7.7225 7.1067 0.1464 C 0 0 0 0 0 0 -3.9366 7.2512 -0.4488 C 0 0 0 0 0 0 -3.2367 7.9441 -1.1874 O 0 0 0 0 0 0 -3.5649 6.0966 0.1339 N 0 0 0 0 0 0 -2.2663 5.5822 0.2620 C 0 0 0 0 0 0 -2.1107 4.2469 0.1013 C 0 0 0 0 0 0 -0.9087 3.4054 0.2872 C 0 0 0 0 0 0 0.0188 3.6700 1.3285 C 0 0 0 0 0 0 1.1427 2.8402 1.4586 C 0 0 0 0 0 0 1.3636 1.7851 0.6013 C 0 0 0 0 0 0 0.4715 1.4885 -0.4381 C 0 0 0 0 0 0 -0.6714 2.3067 -0.5908 C 0 0 0 0 0 0 -1.7754 1.9223 -1.8677 Cl 0 0 0 0 0 0 2.5139 1.1494 0.9438 O 0 0 0 0 0 0 3.0353 1.8696 2.0314 C 0 0 0 0 0 0 2.1449 2.8975 2.3728 O 0 0 0 0 0 0 -1.1666 6.6434 0.6466 C 0 0 0 0 0 0 -1.5230 7.4890 1.4977 O 0 0 0 0 0 0 -9.0344 8.7811 0.5346 H 0 0 0 0 0 0 -7.2113 10.4765 0.4156 H 0 0 0 0 0 0 -4.8709 9.7565 -0.0355 H 0 0 0 0 0 0 -6.1850 5.6554 -0.2727 H 0 0 0 0 0 0 -8.5120 6.3710 0.1880 H 0 0 0 0 0 0 -4.2715 5.6188 0.6579 H 0 0 0 0 0 0 -2.9911 3.6866 -0.1707 H 0 0 0 0 0 0 -0.1234 4.4979 2.0070 H 0 0 0 0 0 0 0.6532 0.6601 -1.1042 H 0 0 0 0 0 0 3.1710 1.2054 2.8850 H 0 0 0 0 0 0 3.9951 2.3062 1.7529 H 0 0 0 0 0 0 -0.0233 6.4615 0.1782 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03671522 > 14.6965 > 0.000109077 > 1 > ZINC03671522-208 $$$$ ZINC03681445 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.4739 1.5636 -1.0852 C 0 0 0 0 0 0 -1.4999 2.1259 -0.3023 C 0 0 0 0 0 0 -1.1951 3.1394 0.6268 C 0 0 0 0 0 0 0.1296 3.5939 0.7772 C 0 0 0 0 0 0 1.1630 3.0315 -0.0037 C 0 0 0 0 0 0 0.8517 2.0167 -0.9393 C 0 0 0 0 0 0 2.4800 3.5330 0.1346 N 0 0 0 0 0 0 3.6260 2.8367 0.1362 C 0 0 0 0 0 0 3.6936 1.6147 -0.0254 O 0 0 0 0 0 0 4.8911 3.6822 0.3095 C 0 0 2 0 0 0 4.9704 4.2796 -0.6019 H 0 0 0 0 0 0 6.2487 2.9488 0.5016 C 0 0 1 0 0 0 6.6317 2.4206 -0.3714 H 0 0 0 0 0 0 7.0937 4.1475 0.9607 C 0 0 0 0 0 0 6.2324 4.4059 2.2052 C 0 0 1 0 0 0 6.5866 5.1992 2.8648 H 0 0 0 0 0 0 4.8268 4.6095 1.5701 C 0 0 1 0 0 0 4.0571 4.3002 2.2792 H 0 0 0 0 0 0 4.4732 6.0380 1.1444 C 0 0 0 0 0 0 3.4200 6.1376 0.4729 O 0 0 0 0 0 0 6.2356 3.0120 2.8009 C 0 0 0 0 0 0 6.2295 2.1436 1.7869 C 0 0 0 0 0 0 0.5173 5.0196 2.1553 Br 0 0 0 0 0 0 -0.6987 0.7869 -1.8013 H 0 0 0 0 0 0 -2.5175 1.7814 -0.4124 H 0 0 0 0 0 0 -1.9741 3.5742 1.2344 H 0 0 0 0 0 0 1.6308 1.5862 -1.5517 H 0 0 0 0 0 0 2.5989 4.5368 0.3390 H 0 0 0 0 0 0 8.1238 3.8818 1.2040 H 0 0 0 0 0 0 7.1051 4.9853 0.2597 H 0 0 0 0 0 0 6.1806 2.7986 3.8575 H 0 0 0 0 0 0 6.1684 1.0667 1.8335 H 0 0 0 0 0 0 5.2266 6.9763 1.4769 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03681445 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 30.8634 > 0.000109835 > 1 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC03681445-209 $$$$ ZINC03683709 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6092 -4.1580 3.8516 C 0 0 0 0 0 0 1.2904 -4.6665 2.5775 C 0 0 0 0 0 0 1.8322 -4.0675 1.4234 C 0 0 0 0 0 0 2.6904 -2.9531 1.5354 C 0 0 0 0 0 0 3.0130 -2.4528 2.8163 C 0 0 0 0 0 0 2.4720 -3.0514 3.9709 C 0 0 0 0 0 0 3.2856 -2.3173 0.2798 C 0 0 1 0 0 0 2.7341 -2.6629 -0.5968 H 0 0 0 0 0 0 3.2733 -0.8449 0.2134 N 0 0 0 0 0 0 4.6107 -0.2811 -0.0206 C 0 0 0 0 0 0 5.4343 -1.3480 -0.7256 C 0 0 0 0 0 0 5.0071 -2.8766 0.1037 S 0 0 0 0 0 0 2.1386 -0.1147 0.3661 C 0 0 0 0 0 0 1.0589 -0.6015 0.7144 O 0 0 0 0 0 0 2.2201 1.3808 0.1978 C 0 0 0 0 0 0 2.0347 2.1606 1.3634 C 0 0 0 0 0 0 2.0798 3.5649 1.3167 C 0 0 0 0 0 0 2.2998 4.2105 0.0899 C 0 0 0 0 0 0 2.4620 3.4488 -1.0819 C 0 0 0 0 0 0 2.4187 2.0325 -1.0641 C 0 0 0 0 0 0 2.5839 1.3062 -2.3885 C 0 0 0 0 0 0 2.5677 0.0575 -2.4429 O 0 0 0 0 0 0 1.1909 -4.6152 4.7358 H 0 0 0 0 0 0 0.6273 -5.5133 2.4819 H 0 0 0 0 0 0 1.5828 -4.4575 0.4472 H 0 0 0 0 0 0 3.6779 -1.6068 2.9087 H 0 0 0 0 0 0 2.7190 -2.6591 4.9461 H 0 0 0 0 0 0 4.6146 0.6258 -0.6211 H 0 0 0 0 0 0 5.0526 -0.0305 0.9435 H 0 0 0 0 0 0 5.1337 -1.4130 -1.7736 H 0 0 0 0 0 0 6.5049 -1.1497 -0.6867 H 0 0 0 0 0 0 1.8522 1.6660 2.3067 H 0 0 0 0 0 0 1.9391 4.1431 2.2173 H 0 0 0 0 0 0 2.3331 5.2882 0.0372 H 0 0 0 0 0 0 2.6156 3.9573 -2.0236 H 0 0 0 0 0 0 2.7806 1.9903 -3.4164 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03683709 > 7_S_12_9_4_8 > 6.58443 > 7.67148e-05 > 1 > 7_S_12_9_4_8 > 7_S_12_9_4_8 > ZINC03683709-210 $$$$ ZINC03742419 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.7749 -0.4192 3.3557 C 0 0 0 0 0 0 -2.9214 0.3585 2.5444 C 0 0 0 0 0 0 -2.9983 0.3141 1.1316 C 0 0 0 0 0 0 -2.2992 0.9658 0.0492 C 0 0 0 0 0 0 -2.8592 0.4873 -1.1135 C 0 0 0 0 0 0 -3.8524 -0.4212 -0.7955 N 0 0 0 0 0 0 -4.4015 -0.9081 -1.4827 H 0 0 0 0 0 0 -3.9750 -0.5569 0.5695 C 0 0 0 0 0 0 -4.8352 -1.3372 1.3655 C 0 0 0 0 0 0 -4.7336 -1.2667 2.7668 C 0 0 0 0 0 0 -6.0091 -2.3690 0.6290 Cl 0 0 0 0 0 0 -2.5958 0.7936 -2.5145 C 0 0 0 0 0 0 -2.4896 2.1416 -2.9472 C 0 0 0 0 0 0 -2.2546 2.4593 -4.3046 C 0 0 0 0 0 0 -2.1337 1.3956 -5.2113 C 0 0 0 0 0 0 -2.2382 0.0826 -4.8023 C 0 0 0 0 0 0 -2.4702 -0.2545 -3.4595 C 0 0 0 0 0 0 -2.0839 -0.7400 -5.8712 O 0 0 0 0 0 0 -1.8457 0.1013 -6.9695 C 0 0 0 0 0 0 -1.9094 1.4397 -6.5493 O 0 0 0 0 0 0 -1.1789 1.9708 0.1694 C 0 0 0 0 0 0 -0.0436 1.3728 0.9978 C 0 0 0 0 0 0 0.0841 1.7980 2.1672 O 0 0 0 0 0 0 -3.6768 -0.3676 4.4303 H 0 0 0 0 0 0 -2.1662 0.9931 2.9927 H 0 0 0 0 0 0 -5.3842 -1.8655 3.3864 H 0 0 0 0 0 0 -2.5866 2.9370 -2.2224 H 0 0 0 0 0 0 -2.1662 3.4839 -4.6315 H 0 0 0 0 0 0 -2.5319 -1.2878 -3.1535 H 0 0 0 0 0 0 -0.8542 -0.1049 -7.3744 H 0 0 0 0 0 0 -2.5970 -0.0785 -7.7387 H 0 0 0 0 0 0 -1.5267 2.8880 0.6429 H 0 0 0 0 0 0 -0.7657 2.2414 -0.8001 H 0 0 0 0 0 0 0.6771 0.5116 0.4497 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03742419 > 1.13406 > 9.55544e-05 > 1 > ZINC03742419-211 $$$$ ZINC03742535 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.7734 -0.4237 3.3543 C 0 0 0 0 0 0 -2.9191 0.3552 2.5445 C 0 0 0 0 0 0 -2.9957 0.3130 1.1314 C 0 0 0 0 0 0 -2.2972 0.9654 0.0487 C 0 0 0 0 0 0 -2.8584 0.4878 -1.1141 C 0 0 0 0 0 0 -3.8518 -0.4208 -0.7959 N 0 0 0 0 0 0 -4.4037 -0.9086 -1.4799 H 0 0 0 0 0 0 -3.9728 -0.5569 0.5685 C 0 0 0 0 0 0 -4.8332 -1.3376 1.3622 C 0 0 0 0 0 0 -4.7325 -1.2699 2.7632 C 0 0 0 0 0 0 -5.7546 -2.1449 0.7802 F 0 0 0 0 0 0 -2.5958 0.7955 -2.5150 C 0 0 0 0 0 0 -2.4889 2.1440 -2.9461 C 0 0 0 0 0 0 -2.2543 2.4632 -4.3032 C 0 0 0 0 0 0 -2.1345 1.4006 -5.2113 C 0 0 0 0 0 0 -2.2397 0.0872 -4.8038 C 0 0 0 0 0 0 -2.4713 -0.2514 -3.4613 C 0 0 0 0 0 0 -2.0863 -0.7342 -5.8738 O 0 0 0 0 0 0 -1.8481 0.1082 -6.9712 C 0 0 0 0 0 0 -1.9107 1.4462 -6.5493 O 0 0 0 0 0 0 -1.1767 1.9703 0.1685 C 0 0 0 0 0 0 -0.0430 1.3746 1.0008 C 0 0 0 0 0 0 0.0819 1.8025 2.1695 O 0 0 0 0 0 0 -3.6761 -0.3742 4.4290 H 0 0 0 0 0 0 -2.1640 0.9890 2.9942 H 0 0 0 0 0 0 -5.3850 -1.8704 3.3785 H 0 0 0 0 0 0 -2.5850 2.9386 -2.2203 H 0 0 0 0 0 0 -2.1654 3.4882 -4.6289 H 0 0 0 0 0 0 -2.5336 -1.2850 -3.1566 H 0 0 0 0 0 0 -0.8570 -0.0981 -7.3768 H 0 0 0 0 0 0 -2.5999 -0.0701 -7.7403 H 0 0 0 0 0 0 -1.5252 2.8890 0.6385 H 0 0 0 0 0 0 -0.7616 2.2379 -0.8010 H 0 0 0 0 0 0 0.6792 0.5124 0.4563 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03742535 > 1.80355 > 8.02944e-05 > 1 > ZINC03742535-212 $$$$ ZINC03748331 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.7751 -0.9246 0.0246 C 0 0 0 0 0 0 -2.3320 -0.4174 0.0350 C 0 0 0 0 0 0 -2.3599 1.0015 0.0072 O 0 0 0 0 0 0 -1.1604 1.6889 0.0094 C 0 0 0 0 0 0 0.1004 1.0462 0.0408 C 0 0 0 0 0 0 1.2865 1.7996 0.0405 C 0 0 0 0 0 0 1.2535 3.2064 0.0027 C 0 0 0 0 0 0 -0.0024 3.8705 -0.0163 C 0 0 0 0 0 0 -1.2031 3.1053 -0.0157 C 0 0 0 0 0 0 -2.4526 3.7676 -0.0350 C 0 0 0 0 0 0 -2.5224 5.1726 -0.0477 C 0 0 0 0 0 0 -1.3393 5.9309 -0.0390 C 0 0 0 0 0 0 -0.0901 5.2841 -0.0217 C 0 0 0 0 0 0 2.5454 3.9024 0.0035 C 0 0 0 0 0 0 3.5786 3.7924 0.9843 C 0 0 0 0 0 0 4.5524 4.5990 0.4811 C 0 0 0 0 0 0 4.1224 5.1271 -0.6977 N 0 0 0 0 0 0 4.7066 5.7497 -1.2402 H 0 0 0 0 0 0 2.8786 4.6982 -1.0204 N 0 0 0 0 0 0 5.8707 4.8745 1.0756 C 0 0 0 0 0 0 6.1770 4.3314 2.1599 O 0 0 0 0 0 0 -4.3227 -0.5547 0.8916 H 0 0 0 0 0 0 -4.2981 -0.5887 -0.8709 H 0 0 0 0 0 0 -3.8065 -2.0137 0.0452 H 0 0 0 0 0 0 -1.8007 -0.8055 -0.8355 H 0 0 0 0 0 0 -1.8256 -0.7713 0.9343 H 0 0 0 0 0 0 0.1928 -0.0277 0.0648 H 0 0 0 0 0 0 2.2430 1.2970 0.0613 H 0 0 0 0 0 0 -3.3701 3.1985 -0.0371 H 0 0 0 0 0 0 -3.4823 5.6668 -0.0614 H 0 0 0 0 0 0 -1.3832 7.0099 -0.0461 H 0 0 0 0 0 0 0.8035 5.8916 -0.0140 H 0 0 0 0 0 0 3.6256 3.2294 1.9027 H 0 0 0 0 0 0 6.6280 5.6498 0.4487 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03748331 > 16.0883 > 9.46633e-05 > 1 > ZINC03748331-213 $$$$ ZINC03748331 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8117 -0.8988 0.0253 C 0 0 0 0 0 0 -2.3643 -0.4053 0.0545 C 0 0 0 0 0 0 -2.3773 1.0130 -0.0069 O 0 0 0 0 0 0 -1.1728 1.6899 0.0247 C 0 0 0 0 0 0 0.0816 1.0373 0.0838 C 0 0 0 0 0 0 1.2732 1.7815 0.1042 C 0 0 0 0 0 0 1.2544 3.1881 0.0638 C 0 0 0 0 0 0 0.0038 3.8606 0.0310 C 0 0 0 0 0 0 -1.2031 3.1063 0.0014 C 0 0 0 0 0 0 -2.4457 3.7801 -0.0447 C 0 0 0 0 0 0 -2.5020 5.1858 -0.0487 C 0 0 0 0 0 0 -1.3132 5.9333 0.0006 C 0 0 0 0 0 0 -0.0703 5.2754 0.0430 C 0 0 0 0 0 0 2.5383 3.8808 0.0468 C 0 0 0 0 0 0 3.5941 3.8363 0.9096 C 0 0 0 0 0 0 4.5694 4.7000 0.3233 C 0 0 0 0 0 0 4.1401 5.2261 -0.8292 N 0 0 0 0 0 0 2.3437 4.9195 -1.7985 H 0 0 0 0 0 0 2.9081 4.7063 -0.9902 N 0 0 0 0 0 0 5.8882 4.8826 1.0471 C 0 0 0 0 0 0 6.0720 4.2614 2.1222 O 0 0 0 0 0 0 -4.3738 -0.5040 0.8717 H 0 0 0 0 0 0 -4.3129 -0.5796 -0.8886 H 0 0 0 0 0 0 -3.8544 -1.9869 0.0707 H 0 0 0 0 0 0 -1.8188 -0.8188 -0.7952 H 0 0 0 0 0 0 -1.8804 -0.7432 0.9724 H 0 0 0 0 0 0 0.1651 -0.0375 0.1103 H 0 0 0 0 0 0 2.2249 1.2701 0.1408 H 0 0 0 0 0 0 -3.3686 3.2199 -0.0707 H 0 0 0 0 0 0 -3.4572 5.6888 -0.0789 H 0 0 0 0 0 0 -1.3497 7.0131 0.0131 H 0 0 0 0 0 0 0.8248 5.8784 0.1023 H 0 0 0 0 0 0 3.6974 3.2867 1.8327 H 0 0 0 0 0 0 6.7575 5.6406 0.5589 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03748331 > 50.8566 > 8.96586e-05 > 1 > ZINC03748331-214 $$$$ ZINC03756409 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.8141 7.7988 -0.3049 C 0 0 0 0 0 0 -4.5377 8.3448 -0.6020 O 0 0 0 0 0 0 -3.4384 7.5239 -0.4737 C 0 0 0 0 0 0 -2.1838 8.0768 -0.7916 C 0 0 0 0 0 0 -1.0092 7.3059 -0.6891 C 0 0 0 0 0 0 -1.0515 5.9577 -0.2646 C 0 0 0 0 0 0 -2.3148 5.4105 0.0557 C 0 0 0 0 0 0 -3.4936 6.1757 -0.0453 C 0 0 0 0 0 0 0.1815 5.1410 -0.1653 C 0 0 0 0 0 0 0.1716 3.7511 -0.3039 C 0 0 0 0 0 0 1.3605 3.0035 -0.1900 C 0 0 0 0 0 0 2.5662 3.7146 0.0929 C 0 0 0 0 0 0 3.8275 3.0883 0.2862 C 0 0 0 0 0 0 4.9808 3.8422 0.5561 C 0 0 0 0 0 0 4.8954 5.2375 0.6420 C 0 0 0 0 0 0 3.6574 5.8762 0.4697 C 0 0 0 0 0 0 2.4811 5.1314 0.2020 C 0 0 0 0 0 0 1.3218 5.8104 0.0712 N 0 0 0 0 0 0 3.6101 7.2304 0.5711 F 0 0 0 0 0 0 6.1741 3.2297 0.7373 F 0 0 0 0 0 0 1.2488 1.5080 -0.3824 C 0 0 0 0 0 0 2.2453 0.8335 -0.7164 O 0 0 0 0 0 0 -6.0492 6.9572 -0.9579 H 0 0 0 0 0 0 -5.8776 7.4785 0.7359 H 0 0 0 0 0 0 -6.5769 8.5611 -0.4622 H 0 0 0 0 0 0 -2.1202 9.1037 -1.1187 H 0 0 0 0 0 0 -0.0580 7.7525 -0.9402 H 0 0 0 0 0 0 -2.3837 4.3869 0.3941 H 0 0 0 0 0 0 -4.4259 5.6994 0.2145 H 0 0 0 0 0 0 -0.7394 3.2101 -0.5195 H 0 0 0 0 0 0 3.9426 2.0169 0.2368 H 0 0 0 0 0 0 5.7788 5.8200 0.8478 H 0 0 0 0 0 0 0.1202 0.9855 -0.2370 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03756409 > -31.633 > 0.000138942 > 1 > ZINC03756409-215 $$$$ ZINC03756765 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.2663 1.9435 0.1784 C 0 0 0 0 0 0 -1.5439 2.4515 0.5267 O 0 0 0 0 0 0 -2.3849 1.5023 1.0487 C 0 0 0 0 0 0 -3.0057 0.5899 0.1681 C 0 0 0 0 0 0 -3.9050 -0.3757 0.6558 C 0 0 0 0 0 0 -4.1933 -0.4273 2.0308 C 0 0 0 0 0 0 -3.5774 0.4844 2.9096 C 0 0 0 0 0 0 -2.6643 1.4560 2.4410 C 0 0 0 0 0 0 -2.0496 2.3764 3.4206 C 0 0 0 0 0 0 -2.8242 3.0904 4.3370 C 0 0 0 0 0 0 -2.2180 3.9182 5.3040 C 0 0 0 0 0 0 -0.7925 4.0257 5.2809 C 0 0 0 0 0 0 -0.0499 4.8723 6.1473 C 0 0 0 0 0 0 1.3527 4.9356 6.0840 C 0 0 0 0 0 0 2.0408 4.1541 5.1453 C 0 0 0 0 0 0 1.3261 3.3205 4.2698 C 0 0 0 0 0 0 -0.0896 3.2463 4.3181 C 0 0 0 0 0 0 -0.7086 2.4330 3.4360 N 0 0 0 0 0 0 2.0264 2.5863 3.3656 F 0 0 0 0 0 0 -3.1381 4.6093 6.2878 C 0 0 0 0 0 0 -2.7067 5.0356 7.3805 O 0 0 0 0 0 0 0.1857 1.3917 1.0042 H 0 0 0 0 0 0 0.3980 2.7706 -0.0706 H 0 0 0 0 0 0 -0.3260 1.2851 -0.6885 H 0 0 0 0 0 0 -2.7964 0.6433 -0.8895 H 0 0 0 0 0 0 -4.3787 -1.0677 -0.0245 H 0 0 0 0 0 0 -4.8876 -1.1600 2.4154 H 0 0 0 0 0 0 -3.8008 0.4441 3.9663 H 0 0 0 0 0 0 -3.9035 3.0167 4.3287 H 0 0 0 0 0 0 -0.5417 5.4972 6.8767 H 0 0 0 0 0 0 1.8903 5.5859 6.7594 H 0 0 0 0 0 0 3.1172 4.1917 5.0855 H 0 0 0 0 0 0 -4.3521 4.6938 5.9917 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03756765 > 2.89111 > 8.82923e-05 > 1 > ZINC03756765-216 $$$$ ZINC03756774 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.2721 -0.1786 -1.7518 C 0 0 0 0 0 0 -5.3058 0.3313 -0.7609 C 0 0 0 0 0 0 -6.6289 -0.1534 -0.8559 C 0 0 0 0 0 0 -7.6392 0.2971 0.0144 C 0 0 0 0 0 0 -7.3052 1.2556 0.9992 C 0 0 0 0 0 0 -5.9865 1.7370 1.1001 C 0 0 0 0 0 0 -4.9657 1.2850 0.2364 C 0 0 0 0 0 0 -3.6068 1.8437 0.4086 C 0 0 0 0 0 0 -3.3878 3.2207 0.4515 C 0 0 0 0 0 0 -2.0938 3.7388 0.6610 C 0 0 0 0 0 0 -1.0209 2.8031 0.7915 C 0 0 0 0 0 0 0.3403 3.1798 0.9469 C 0 0 0 0 0 0 1.3566 2.2174 1.0731 C 0 0 0 0 0 0 1.0292 0.8547 1.0392 C 0 0 0 0 0 0 -0.3079 0.4598 0.8717 C 0 0 0 0 0 0 -1.3466 1.4173 0.7426 C 0 0 0 0 0 0 -2.6069 0.9633 0.5674 N 0 0 0 0 0 0 -0.5845 -0.8697 0.8291 F 0 0 0 0 0 0 -1.9639 5.2450 0.7358 C 0 0 0 0 0 0 -0.9808 5.7781 1.2933 O 0 0 0 0 0 0 -8.8998 -0.2324 -0.1591 O 0 0 0 0 0 0 -9.9387 0.2319 0.6896 C 0 0 0 0 0 0 -3.5961 -0.8797 -1.2612 H 0 0 0 0 0 0 -4.7397 -0.6881 -2.5938 H 0 0 0 0 0 0 -3.6794 0.6463 -2.1486 H 0 0 0 0 0 0 -6.8819 -0.8810 -1.6124 H 0 0 0 0 0 0 -8.0372 1.6409 1.6912 H 0 0 0 0 0 0 -5.7431 2.4686 1.8574 H 0 0 0 0 0 0 -4.2069 3.9175 0.3328 H 0 0 0 0 0 0 0.6357 4.2175 0.9679 H 0 0 0 0 0 0 2.3824 2.5346 1.1954 H 0 0 0 0 0 0 1.7983 0.1044 1.1348 H 0 0 0 0 0 0 -9.7294 0.0050 1.7358 H 0 0 0 0 0 0 -10.0958 1.3055 0.5762 H 0 0 0 0 0 0 -10.8703 -0.2673 0.4240 H 0 0 0 0 0 0 -2.8960 5.9345 0.2623 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03756774 > -9.63773 > 6.83314e-05 > 1 > ZINC03756774-217 $$$$ ZINC03756782 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -9.5380 0.8373 1.1578 C 0 0 0 0 0 0 -8.2848 1.5028 1.1704 O 0 0 0 0 0 0 -7.2256 0.9081 0.5199 C 0 0 0 0 0 0 -7.2867 -0.3599 -0.1050 C 0 0 0 0 0 0 -6.1509 -0.8855 -0.7466 C 0 0 0 0 0 0 -4.9405 -0.1632 -0.7696 C 0 0 0 0 0 0 -4.8589 1.1080 -0.1456 C 0 0 0 0 0 0 -6.0121 1.6218 0.4865 C 0 0 0 0 0 0 -3.6247 1.9171 -0.1281 C 0 0 0 0 0 0 -3.6065 3.2357 -0.5859 C 0 0 0 0 0 0 -2.4275 4.0057 -0.5164 C 0 0 0 0 0 0 -1.2559 3.3748 0.0062 C 0 0 0 0 0 0 0.0157 4.0046 0.0761 C 0 0 0 0 0 0 1.1351 3.3380 0.6035 C 0 0 0 0 0 0 1.0036 2.0214 1.0668 C 0 0 0 0 0 0 -0.2408 1.3745 0.9942 C 0 0 0 0 0 0 -1.3803 2.0317 0.4634 C 0 0 0 0 0 0 -2.5393 1.3412 0.4120 N 0 0 0 0 0 0 -0.3271 0.0939 1.4410 F 0 0 0 0 0 0 -2.5148 5.4382 -0.9977 C 0 0 0 0 0 0 -1.6842 6.2932 -0.6218 O 0 0 0 0 0 0 -3.8666 -0.6962 -1.4350 O 0 0 0 0 0 0 -3.2098 -1.7258 -0.7135 C 0 0 0 0 0 0 -9.8998 0.6882 0.1396 H 0 0 0 0 0 0 -9.4825 -0.1251 1.6681 H 0 0 0 0 0 0 -10.2732 1.4470 1.6828 H 0 0 0 0 0 0 -8.1916 -0.9462 -0.1119 H 0 0 0 0 0 0 -6.2072 -1.8459 -1.2356 H 0 0 0 0 0 0 -5.9555 2.5913 0.9603 H 0 0 0 0 0 0 -4.4959 3.6941 -0.9978 H 0 0 0 0 0 0 0.1611 5.0133 -0.2791 H 0 0 0 0 0 0 2.0883 3.8452 0.6479 H 0 0 0 0 0 0 1.8536 1.4972 1.4745 H 0 0 0 0 0 0 -2.9584 -1.4097 0.3002 H 0 0 0 0 0 0 -3.8273 -2.6224 -0.6550 H 0 0 0 0 0 0 -2.2808 -1.9880 -1.2191 H 0 0 0 0 0 0 -3.4718 5.7457 -1.7446 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03756782 > -2.05091 > 0.000136828 > 1 > ZINC03756782-218 $$$$ ZINC03757121 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3566 -7.6833 0.3321 C 0 0 0 0 0 0 3.5261 -6.9362 0.6315 O 0 0 0 0 0 0 3.4696 -5.5661 0.4945 C 0 0 0 0 0 0 4.6303 -4.8402 0.8212 C 0 0 0 0 0 0 4.6575 -3.4360 0.7105 C 0 0 0 0 0 0 3.5253 -2.7139 0.2683 C 0 0 0 0 0 0 2.3641 -3.4496 -0.0596 C 0 0 0 0 0 0 2.3298 -4.8540 0.0494 C 0 0 0 0 0 0 3.5468 -1.2365 0.1598 C 0 0 0 0 0 0 2.3948 -0.4608 0.3157 C 0 0 0 0 0 0 2.4449 0.9431 0.1917 C 0 0 0 0 0 0 3.7083 1.5346 -0.1166 C 0 0 0 0 0 0 3.9112 2.9271 -0.3183 C 0 0 0 0 0 0 5.1847 3.4426 -0.6172 C 0 0 0 0 0 0 6.2812 2.5746 -0.7247 C 0 0 0 0 0 0 6.0930 1.1943 -0.5404 C 0 0 0 0 0 0 4.8219 0.6607 -0.2435 C 0 0 0 0 0 0 4.7413 -0.6758 -0.1049 N 0 0 0 0 0 0 5.4092 5.1358 -0.8578 Cl 0 0 0 0 0 0 1.1487 1.6950 0.3986 C 0 0 0 0 0 0 1.1522 2.9091 0.6923 O 0 0 0 0 0 0 2.0640 -7.5633 -0.7119 H 0 0 0 0 0 0 2.5533 -8.7420 0.4996 H 0 0 0 0 0 0 1.5246 -7.3963 0.9766 H 0 0 0 0 0 0 5.5097 -5.3653 1.1624 H 0 0 0 0 0 0 5.5580 -2.8993 0.9704 H 0 0 0 0 0 0 1.4843 -2.9290 -0.4094 H 0 0 0 0 0 0 1.4133 -5.3565 -0.2170 H 0 0 0 0 0 0 1.4394 -0.9085 0.5510 H 0 0 0 0 0 0 3.0963 3.6299 -0.2527 H 0 0 0 0 0 0 7.2590 2.9692 -0.9541 H 0 0 0 0 0 0 6.9262 0.5175 -0.6302 H 0 0 0 0 0 0 0.0799 1.0483 0.3048 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757121 > -38.6684 > 0.000141186 > 1 > ZINC03757121-219 $$$$ ZINC03757122 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3798 -0.2892 0.4971 C 0 0 0 0 0 0 2.3047 1.1271 0.5455 O 0 0 0 0 0 0 1.1186 1.7278 0.1814 C 0 0 0 0 0 0 -0.0291 1.0224 -0.2550 C 0 0 0 0 0 0 -1.1974 1.7228 -0.6060 C 0 0 0 0 0 0 -1.2307 3.1273 -0.5240 C 0 0 0 0 0 0 -0.1010 3.8577 -0.0918 C 0 0 0 0 0 0 1.0638 3.1341 0.2555 C 0 0 0 0 0 0 -0.1441 5.3343 0.0029 C 0 0 0 0 0 0 -1.3259 6.0289 0.2749 C 0 0 0 0 0 0 -1.3385 7.4376 0.3433 C 0 0 0 0 0 0 -0.1068 8.1216 0.1063 C 0 0 0 0 0 0 0.0329 9.5363 0.0952 C 0 0 0 0 0 0 1.2781 10.1443 -0.1431 C 0 0 0 0 0 0 2.4091 9.3489 -0.3795 C 0 0 0 0 0 0 2.2832 7.9495 -0.3843 C 0 0 0 0 0 0 1.0411 7.3240 -0.1505 C 0 0 0 0 0 0 1.0201 5.9790 -0.1961 N 0 0 0 0 0 0 1.4258 11.8628 -0.1516 Cl 0 0 0 0 0 0 -2.6627 8.0954 0.6635 C 0 0 0 0 0 0 -2.7074 9.2578 1.1185 O 0 0 0 0 0 0 1.6515 -0.7497 1.1662 H 0 0 0 0 0 0 2.2274 -0.6615 -0.5168 H 0 0 0 0 0 0 3.3709 -0.6075 0.8196 H 0 0 0 0 0 0 -0.0402 -0.0535 -0.3295 H 0 0 0 0 0 0 -2.0728 1.1856 -0.9395 H 0 0 0 0 0 0 -2.1329 3.6524 -0.8040 H 0 0 0 0 0 0 1.9360 3.6759 0.5908 H 0 0 0 0 0 0 -2.2570 5.5102 0.4560 H 0 0 0 0 0 0 -0.8102 10.1864 0.2647 H 0 0 0 0 0 0 3.3653 9.8144 -0.5621 H 0 0 0 0 0 0 3.1430 7.3286 -0.5739 H 0 0 0 0 0 0 -3.7039 7.4198 0.4940 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757122 > -40.518 > 0.000100159 > 1 > ZINC03757122-220 $$$$ ZINC03757216 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9370 1.1266 0.5870 C 0 0 0 0 0 0 0.3337 1.7805 1.6925 O 0 0 0 0 0 0 -0.3052 2.9807 1.4693 C 0 0 0 0 0 0 -0.3291 3.6491 0.2223 C 0 0 0 0 0 0 -1.0096 4.8729 0.0906 C 0 0 0 0 0 0 -1.6676 5.4510 1.1956 C 0 0 0 0 0 0 -1.6516 4.7969 2.4533 C 0 0 0 0 0 0 -0.9698 3.5659 2.5641 C 0 0 0 0 0 0 -2.3163 5.3457 3.6501 C 0 0 0 0 0 0 -3.2875 4.6205 4.3432 C 0 0 0 0 0 0 -3.8772 5.1423 5.5137 C 0 0 0 0 0 0 -3.4608 6.4422 5.9388 C 0 0 0 0 0 0 -3.9994 7.1279 7.0620 C 0 0 0 0 0 0 -3.5396 8.4051 7.4264 C 0 0 0 0 0 0 -2.5328 9.0259 6.6737 C 0 0 0 0 0 0 -1.9985 8.3666 5.5538 C 0 0 0 0 0 0 -2.4524 7.0871 5.1715 C 0 0 0 0 0 0 -1.8891 6.5487 4.0749 N 0 0 0 0 0 0 -4.0639 9.0439 8.4981 F 0 0 0 0 0 0 -4.8933 4.2698 6.2183 C 0 0 0 0 0 0 -5.1916 4.4716 7.4146 O 0 0 0 0 0 0 -2.3488 6.6283 1.0220 O 0 0 0 0 0 0 -1.5033 7.7608 0.9129 C 0 0 0 0 0 0 1.3619 0.1794 0.9187 H 0 0 0 0 0 0 1.7478 1.7227 0.1664 H 0 0 0 0 0 0 0.2066 0.9055 -0.1925 H 0 0 0 0 0 0 0.1598 3.2426 -0.6486 H 0 0 0 0 0 0 -1.0392 5.3690 -0.8674 H 0 0 0 0 0 0 -0.9598 3.0633 3.5206 H 0 0 0 0 0 0 -3.6030 3.6443 3.9996 H 0 0 0 0 0 0 -4.7796 6.6961 7.6673 H 0 0 0 0 0 0 -2.1812 10.0057 6.9567 H 0 0 0 0 0 0 -1.2301 8.8366 4.9636 H 0 0 0 0 0 0 -0.8058 7.8184 1.7501 H 0 0 0 0 0 0 -0.9333 7.7432 -0.0163 H 0 0 0 0 0 0 -2.1082 8.6673 0.9203 H 0 0 0 0 0 0 -5.3889 3.3155 5.5762 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03757216 > -24.4549 > 5.70513e-05 > 1 > ZINC03757216-221 $$$$ ZINC03757629 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0676 6.0115 0.0026 C 0 0 0 0 0 0 -0.0469 4.4925 0.0942 C 0 0 0 0 0 0 1.1922 3.8418 0.1967 C 0 0 0 0 0 0 1.2311 2.4510 0.3329 C 0 0 0 0 0 0 0.0503 1.6882 0.3291 C 0 0 0 0 0 0 -1.2186 2.3252 0.1340 C 0 0 0 0 0 0 -1.2581 3.7492 0.0780 C 0 0 0 0 0 0 -2.4036 4.4625 0.0232 N 0 0 0 0 0 0 -3.5921 3.8306 0.0143 C 0 0 0 0 0 0 -3.6573 2.4359 0.0033 C 0 0 0 0 0 0 -2.4797 1.6642 0.0088 C 0 0 0 0 0 0 -2.6622 0.1989 -0.2438 C 0 0 0 0 0 0 -2.0142 -0.3286 -1.1736 O 0 0 0 0 0 0 -4.8014 4.6996 -0.0180 C 0 0 0 0 0 0 -4.7176 6.1114 -0.0447 C 0 0 0 0 0 0 -5.8929 6.8757 -0.0749 C 0 0 0 0 0 0 -7.1287 6.2113 -0.0769 C 0 0 0 0 0 0 -7.1268 4.8078 -0.0489 C 0 0 0 0 0 0 -6.0027 4.0756 -0.0198 N 0 0 0 0 0 0 0.2969 0.0172 0.7153 Cl 0 0 0 0 0 0 -0.5680 6.3239 -0.9147 H 0 0 0 0 0 0 -0.6151 6.4301 0.8476 H 0 0 0 0 0 0 0.9367 6.4339 0.0031 H 0 0 0 0 0 0 2.1135 4.4040 0.2078 H 0 0 0 0 0 0 2.1775 1.9482 0.4689 H 0 0 0 0 0 0 -4.6077 1.9222 -0.0631 H 0 0 0 0 0 0 -3.7506 6.5917 -0.0431 H 0 0 0 0 0 0 -5.8461 7.9543 -0.0963 H 0 0 0 0 0 0 -8.0583 6.7588 -0.0999 H 0 0 0 0 0 0 -8.0566 4.2583 -0.0495 H 0 0 0 0 0 0 -3.5492 -0.4015 0.4035 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03757629 > -60.8798 > 8.70951e-05 > 1 > ZINC03757629-222 $$$$ ZINC03757697 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.8660 7.2396 -0.4340 C 0 0 0 0 0 0 -3.3871 7.0727 -0.3494 C 0 0 0 0 0 0 -2.4236 8.0484 -0.3444 C 0 0 0 0 0 0 -1.0997 7.5256 -0.2513 C 0 0 0 0 0 0 -1.0571 6.1553 -0.1860 C 0 0 0 0 0 0 -2.6716 5.4839 -0.2388 S 0 0 0 0 0 0 0.1187 5.2847 -0.0846 C 0 0 0 0 0 0 0.0380 3.8899 -0.0371 C 0 0 0 0 0 0 1.2074 3.1048 0.0519 C 0 0 0 0 0 0 2.4605 3.7891 0.1207 C 0 0 0 0 0 0 3.7184 3.1443 0.2643 C 0 0 0 0 0 0 4.9255 3.8664 0.3279 C 0 0 0 0 0 0 4.8783 5.2751 0.2492 C 0 0 0 0 0 0 3.6413 5.9265 0.1197 C 0 0 0 0 0 0 2.4318 5.2065 0.0603 C 0 0 0 0 0 0 1.2996 5.9288 -0.0440 N 0 0 0 0 0 0 6.0872 3.1398 0.4681 O 0 0 0 0 0 0 7.3201 3.8403 0.5017 C 0 0 0 0 0 0 1.0247 1.6026 0.0632 C 0 0 0 0 0 0 1.9553 0.8401 -0.2737 O 0 0 0 0 0 0 -5.2592 6.7382 -1.3186 H 0 0 0 0 0 0 -5.3520 6.8081 0.4413 H 0 0 0 0 0 0 -5.1430 8.2922 -0.4903 H 0 0 0 0 0 0 -2.6160 9.1093 -0.4033 H 0 0 0 0 0 0 -0.2221 8.1545 -0.2347 H 0 0 0 0 0 0 -0.9094 3.3707 -0.0753 H 0 0 0 0 0 0 3.7854 2.0703 0.3340 H 0 0 0 0 0 0 5.7718 5.8761 0.2926 H 0 0 0 0 0 0 3.5991 7.0012 0.0682 H 0 0 0 0 0 0 7.4834 4.4030 -0.4183 H 0 0 0 0 0 0 7.3702 4.5164 1.3561 H 0 0 0 0 0 0 8.1358 3.1242 0.5996 H 0 0 0 0 0 0 -0.1030 1.1545 0.3752 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757697 > -36.6062 > 8.47134e-05 > 1 > ZINC03757697-223 $$$$ ZINC03757702 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3454 -0.3264 0.4995 C 0 0 0 0 0 0 2.2776 1.0896 0.5633 O 0 0 0 0 0 0 1.1036 1.7019 0.1794 C 0 0 0 0 0 0 -0.0374 1.0086 -0.2926 C 0 0 0 0 0 0 -1.1934 1.7202 -0.6617 C 0 0 0 0 0 0 -1.2209 3.1236 -0.5623 C 0 0 0 0 0 0 -0.0978 3.8420 -0.0945 C 0 0 0 0 0 0 1.0547 3.1074 0.2704 C 0 0 0 0 0 0 -0.1352 5.3175 0.0181 C 0 0 0 0 0 0 -1.3193 6.0145 0.2728 C 0 0 0 0 0 0 -1.3260 7.4225 0.3589 C 0 0 0 0 0 0 -0.0854 8.1026 0.1577 C 0 0 0 0 0 0 0.0646 9.5153 0.1665 C 0 0 0 0 0 0 1.3124 10.1352 -0.0370 C 0 0 0 0 0 0 2.4455 9.3228 -0.2594 C 0 0 0 0 0 0 2.3096 7.9255 -0.2828 C 0 0 0 0 0 0 1.0619 7.3030 -0.0838 C 0 0 0 0 0 0 1.0364 5.9580 -0.1468 N 0 0 0 0 0 0 1.3436 11.5119 -0.0084 O 0 0 0 0 0 0 2.5933 12.1610 -0.1780 C 0 0 0 0 0 0 -2.6548 8.0817 0.6572 C 0 0 0 0 0 0 -2.7081 9.2312 1.1434 O 0 0 0 0 0 0 1.5990 -0.7903 1.1457 H 0 0 0 0 0 0 2.2147 -0.6855 -0.5221 H 0 0 0 0 0 0 3.3269 -0.6546 0.8412 H 0 0 0 0 0 0 -0.0527 -0.0661 -0.3812 H 0 0 0 0 0 0 -2.0637 1.1924 -1.0224 H 0 0 0 0 0 0 -2.1134 3.6578 -0.8563 H 0 0 0 0 0 0 1.9215 3.6402 0.6328 H 0 0 0 0 0 0 -2.2570 5.4991 0.4262 H 0 0 0 0 0 0 -0.7836 10.1614 0.3277 H 0 0 0 0 0 0 3.4239 9.7450 -0.4207 H 0 0 0 0 0 0 3.1688 7.3011 -0.4614 H 0 0 0 0 0 0 3.0249 11.9437 -1.1558 H 0 0 0 0 0 0 2.4480 13.2392 -0.1137 H 0 0 0 0 0 0 3.2991 11.8759 0.6032 H 0 0 0 0 0 0 -3.6948 7.4165 0.4412 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03757702 > -36.9855 > 9.64801e-05 > 1 > ZINC03757702-224 $$$$ ZINC03757703 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.1145 1.3474 -0.0573 C 0 0 0 0 0 0 -0.6337 1.4607 1.1423 O 0 0 0 0 0 0 -0.0079 1.1679 2.3339 C 0 0 0 0 0 0 1.3311 0.7330 2.4379 C 0 0 0 0 0 0 1.8765 0.4471 3.6996 C 0 0 0 0 0 0 1.1186 0.5861 4.8789 C 0 0 0 0 0 0 -0.2243 1.0389 4.7963 C 0 0 0 0 0 0 -0.7657 1.3138 3.5117 C 0 0 0 0 0 0 -0.9476 1.1727 6.0225 C 0 0 0 0 0 0 -0.2862 0.7988 7.2114 C 0 0 0 0 0 0 1.0355 0.3483 7.1822 C 0 0 0 0 0 0 1.7331 0.2711 6.0344 N 0 0 0 0 0 0 1.7633 0.0193 8.4252 C 0 0 0 0 0 0 1.7997 0.9820 9.4590 C 0 0 0 0 0 0 2.4811 0.7356 10.6663 C 0 0 0 0 0 0 3.1376 -0.4925 10.8597 C 0 0 0 0 0 0 3.1052 -1.4673 9.8460 C 0 0 0 0 0 0 2.4254 -1.2198 8.6332 C 0 0 0 0 0 0 2.3845 -2.2088 7.6840 O 0 0 0 0 0 0 3.6098 -2.3807 6.9924 C 0 0 0 0 0 0 -2.3618 1.6947 6.1616 C 0 0 0 0 0 0 -2.8882 2.3774 5.2574 O 0 0 0 0 0 0 0.4521 0.3232 -0.2203 H 0 0 0 0 0 0 0.9743 2.0185 -0.0550 H 0 0 0 0 0 0 -0.5178 1.6244 -0.9007 H 0 0 0 0 0 0 1.9555 0.6055 1.5689 H 0 0 0 0 0 0 2.8946 0.1076 3.7849 H 0 0 0 0 0 0 -1.7869 1.6408 3.3988 H 0 0 0 0 0 0 -0.8259 0.8778 8.1454 H 0 0 0 0 0 0 1.2929 1.9253 9.3116 H 0 0 0 0 0 0 2.4924 1.4883 11.4409 H 0 0 0 0 0 0 3.6554 -0.6908 11.7863 H 0 0 0 0 0 0 3.5918 -2.4183 10.0010 H 0 0 0 0 0 0 3.4640 -3.0716 6.1624 H 0 0 0 0 0 0 3.9697 -1.4363 6.5810 H 0 0 0 0 0 0 4.3797 -2.7941 7.6443 H 0 0 0 0 0 0 -2.9661 1.4633 7.2346 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03757703 > -14.8278 > 5.41822e-05 > 1 > ZINC03757703-225 $$$$ ZINC03757707 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1574 0.9338 -0.0478 C 0 0 0 0 0 0 -0.6072 1.4856 1.1790 O 0 0 0 0 0 0 -0.7506 2.8526 1.2679 C 0 0 0 0 0 0 -0.4568 3.7486 0.2174 C 0 0 0 0 0 0 -0.6248 5.1292 0.4094 C 0 0 0 0 0 0 -1.0858 5.6522 1.6331 C 0 0 0 0 0 0 -1.4017 4.7660 2.6965 C 0 0 0 0 0 0 -1.2172 3.3723 2.4906 C 0 0 0 0 0 0 -1.8730 5.3461 3.9155 C 0 0 0 0 0 0 -1.9449 6.7534 3.9809 C 0 0 0 0 0 0 -1.5968 7.5378 2.8793 C 0 0 0 0 0 0 -1.1988 6.9919 1.7180 N 0 0 0 0 0 0 -1.7307 9.0075 2.9123 C 0 0 0 0 0 0 -2.9380 9.5727 3.3839 C 0 0 0 0 0 0 -3.1188 10.9686 3.4369 C 0 0 0 0 0 0 -2.0843 11.8233 3.0191 C 0 0 0 0 0 0 -0.8735 11.2798 2.5559 C 0 0 0 0 0 0 -0.6925 9.8834 2.5043 C 0 0 0 0 0 0 0.5002 9.4061 2.0709 F 0 0 0 0 0 0 -2.2529 13.1661 3.0653 F 0 0 0 0 0 0 -2.3156 4.5835 5.1459 C 0 0 0 0 0 0 -2.6306 3.3770 5.0781 O 0 0 0 0 0 0 -0.1081 -0.1510 0.0446 H 0 0 0 0 0 0 0.8421 1.2893 -0.3012 H 0 0 0 0 0 0 -0.8438 1.1647 -0.8635 H 0 0 0 0 0 0 -0.0967 3.4046 -0.7384 H 0 0 0 0 0 0 -0.3930 5.8185 -0.3851 H 0 0 0 0 0 0 -1.4258 2.6630 3.2754 H 0 0 0 0 0 0 -2.2840 7.2037 4.9042 H 0 0 0 0 0 0 -3.7349 8.9167 3.7052 H 0 0 0 0 0 0 -4.0485 11.3827 3.7983 H 0 0 0 0 0 0 -0.0749 11.9335 2.2420 H 0 0 0 0 0 0 -2.4053 5.2191 6.2222 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757707 > -28.622 > 6.03714e-05 > 1 > ZINC03757707-226 $$$$ ZINC03757709 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1819 1.1852 -0.5010 C 0 0 0 0 0 0 -0.7621 1.4718 0.7612 O 0 0 0 0 0 0 -2.0667 1.0898 0.9834 C 0 0 0 0 0 0 -2.8823 0.4617 0.0173 C 0 0 0 0 0 0 -4.2066 0.1212 0.3358 C 0 0 0 0 0 0 -4.7495 0.3852 1.6083 C 0 0 0 0 0 0 -3.9399 1.0020 2.5982 C 0 0 0 0 0 0 -2.6061 1.3527 2.2572 C 0 0 0 0 0 0 -4.5371 1.2481 3.8737 C 0 0 0 0 0 0 -5.8874 0.8770 4.0437 C 0 0 0 0 0 0 -6.5949 0.2704 3.0045 C 0 0 0 0 0 0 -6.0369 0.0399 1.8043 N 0 0 0 0 0 0 -8.0177 -0.0820 3.1500 C 0 0 0 0 0 0 -8.9207 0.9074 3.5990 C 0 0 0 0 0 0 -10.2896 0.6237 3.7515 C 0 0 0 0 0 0 -10.7772 -0.6627 3.4634 C 0 0 0 0 0 0 -9.8899 -1.6628 3.0252 C 0 0 0 0 0 0 -8.5187 -1.3783 2.8702 C 0 0 0 0 0 0 -7.6975 -2.3764 2.4637 F 0 0 0 0 0 0 -11.1421 1.5868 4.1724 F 0 0 0 0 0 0 -3.8495 1.8790 5.0644 C 0 0 0 0 0 0 -2.6045 1.8807 5.1634 O 0 0 0 0 0 0 -0.1702 0.1128 -0.6994 H 0 0 0 0 0 0 0.8509 1.5331 -0.5072 H 0 0 0 0 0 0 -0.7081 1.6990 -1.3064 H 0 0 0 0 0 0 -2.5197 0.2371 -0.9725 H 0 0 0 0 0 0 -4.8357 -0.3518 -0.3993 H 0 0 0 0 0 0 -1.9607 1.8392 2.9711 H 0 0 0 0 0 0 -6.3510 1.0681 5.0023 H 0 0 0 0 0 0 -8.5521 1.8980 3.8234 H 0 0 0 0 0 0 -11.8281 -0.8781 3.5833 H 0 0 0 0 0 0 -10.2532 -2.6557 2.8085 H 0 0 0 0 0 0 -4.5763 2.3591 5.9654 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757709 > -36.5096 > 5.43295e-05 > 1 > ZINC03757709-227 $$$$ ZINC03757719 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0029 1.3986 -0.2036 C 0 0 0 0 0 0 -0.6684 1.7101 1.0065 O 0 0 0 0 0 0 -1.9565 1.2529 1.1766 C 0 0 0 0 0 0 -2.6690 0.5161 0.2057 C 0 0 0 0 0 0 -3.9853 0.1040 0.4683 C 0 0 0 0 0 0 -4.6216 0.4039 1.6887 C 0 0 0 0 0 0 -3.9154 1.1293 2.6831 C 0 0 0 0 0 0 -2.5887 1.5502 2.3991 C 0 0 0 0 0 0 -4.6034 1.4031 3.9054 C 0 0 0 0 0 0 -5.9373 0.9585 4.0167 C 0 0 0 0 0 0 -6.5493 0.2605 2.9726 C 0 0 0 0 0 0 -5.8923 -0.0195 1.8323 N 0 0 0 0 0 0 -7.9529 -0.2063 3.0519 C 0 0 0 0 0 0 -8.9059 0.4913 3.8300 C 0 0 0 0 0 0 -10.2410 0.0501 3.9215 C 0 0 0 0 0 0 -10.6490 -1.1084 3.2301 C 0 0 0 0 0 0 -9.7160 -1.8125 2.4476 C 0 0 0 0 0 0 -8.3826 -1.3647 2.3624 C 0 0 0 0 0 0 -12.3138 -1.7016 3.3165 S 0 0 0 0 0 0 -13.1631 -0.7958 4.6384 C 0 0 0 0 0 0 -4.0259 2.1324 5.0985 C 0 0 0 0 0 0 -2.7911 2.2052 5.2721 O 0 0 0 0 0 0 0.0983 0.3206 -0.3397 H 0 0 0 0 0 0 1.0085 1.8174 -0.1728 H 0 0 0 0 0 0 -0.5085 1.8306 -1.0647 H 0 0 0 0 0 0 -2.2328 0.2616 -0.7464 H 0 0 0 0 0 0 -4.5364 -0.4497 -0.2730 H 0 0 0 0 0 0 -2.0220 2.1195 3.1187 H 0 0 0 0 0 0 -6.4573 1.1642 4.9417 H 0 0 0 0 0 0 -8.6105 1.3857 4.3595 H 0 0 0 0 0 0 -10.9323 0.6171 4.5234 H 0 0 0 0 0 0 -10.0199 -2.7000 1.9132 H 0 0 0 0 0 0 -7.6732 -1.9158 1.7627 H 0 0 0 0 0 0 -12.6237 -0.8996 5.5803 H 0 0 0 0 0 0 -13.2427 0.2626 4.3902 H 0 0 0 0 0 0 -14.1697 -1.1909 4.7736 H 0 0 0 0 0 0 -4.8309 2.6188 5.9268 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03757719 > -38.7604 > 9.16487e-05 > 1 > ZINC03757719-228 $$$$ ZINC03757721 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.3112 1.0105 -0.1568 C 0 0 0 0 0 0 -0.5994 1.5756 1.1118 O 0 0 0 0 0 0 -0.8010 2.9358 1.1918 C 0 0 0 0 0 0 -0.7073 3.8153 0.0916 C 0 0 0 0 0 0 -0.9182 5.1908 0.2769 C 0 0 0 0 0 0 -1.2276 5.7247 1.5433 C 0 0 0 0 0 0 -1.3438 4.8541 2.6586 C 0 0 0 0 0 0 -1.1162 3.4661 2.4575 C 0 0 0 0 0 0 -1.6693 5.4439 3.9200 C 0 0 0 0 0 0 -1.8052 6.8475 3.9665 C 0 0 0 0 0 0 -1.6510 7.6152 2.8114 C 0 0 0 0 0 0 -1.3940 7.0590 1.6145 N 0 0 0 0 0 0 -1.8461 9.0759 2.8262 C 0 0 0 0 0 0 -3.0884 9.5836 3.2641 C 0 0 0 0 0 0 -3.3389 10.9666 3.2870 C 0 0 0 0 0 0 -2.3413 11.8680 2.8782 C 0 0 0 0 0 0 -1.0935 11.3814 2.4484 C 0 0 0 0 0 0 -0.8421 9.9927 2.4178 C 0 0 0 0 0 0 0.3950 9.5513 2.0256 O 0 0 0 0 0 0 0.6108 9.6355 0.6270 C 0 0 0 0 0 0 -4.5403 11.4348 3.6995 F 0 0 0 0 0 0 -1.8919 4.6924 5.2147 C 0 0 0 0 0 0 -2.1648 3.4735 5.2125 O 0 0 0 0 0 0 -0.1953 -0.0679 -0.0501 H 0 0 0 0 0 0 0.6207 1.4038 -0.5650 H 0 0 0 0 0 0 -1.1221 1.1869 -0.8647 H 0 0 0 0 0 0 -0.4701 3.4619 -0.8986 H 0 0 0 0 0 0 -0.8404 5.8670 -0.5573 H 0 0 0 0 0 0 -1.1740 2.7701 3.2791 H 0 0 0 0 0 0 -2.0353 7.3094 4.9173 H 0 0 0 0 0 0 -3.8581 8.8950 3.5809 H 0 0 0 0 0 0 -2.5346 12.9295 2.9035 H 0 0 0 0 0 0 -0.3202 12.0734 2.1516 H 0 0 0 0 0 0 1.5487 9.1416 0.3743 H 0 0 0 0 0 0 -0.1870 9.1405 0.0709 H 0 0 0 0 0 0 0.6759 10.6724 0.2965 H 0 0 0 0 0 0 -1.8434 5.3457 6.2827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03757721 > -28.5325 > 8.08939e-05 > 1 > ZINC03757721-229 $$$$ ZINC03757745 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.7875 0.8511 0.0829 C 0 0 0 0 0 0 3.6502 1.8735 0.0622 C 0 0 0 0 0 0 2.4202 1.1675 0.0885 O 0 0 0 0 0 0 1.2462 1.8876 0.0568 C 0 0 0 0 0 0 1.1825 3.2976 0.0335 C 0 0 0 0 0 0 -0.0656 3.9404 0.0149 C 0 0 0 0 0 0 -1.2706 3.2106 0.0140 C 0 0 0 0 0 0 -1.2267 1.7916 0.0202 C 0 0 0 0 0 0 0.0434 1.1556 0.0515 C 0 0 0 0 0 0 -2.4757 1.0953 0.0146 C 0 0 0 0 0 0 -3.6540 1.8707 0.0366 C 0 0 0 0 0 0 -3.5832 3.2647 0.0339 C 0 0 0 0 0 0 -2.4118 3.9253 0.0157 N 0 0 0 0 0 0 -4.7782 4.1083 0.0465 C 0 0 0 0 0 0 -4.9503 5.4667 0.0472 C 0 0 0 0 0 0 -6.3538 5.7040 0.0628 C 0 0 0 0 0 0 -6.9393 4.4698 0.0705 C 0 0 0 0 0 0 -5.9958 3.4896 0.0604 O 0 0 0 0 0 0 -2.6449 -0.4079 -0.0158 C 0 0 0 0 0 0 -1.7337 -1.1479 -0.4437 O 0 0 0 0 0 0 4.7260 0.1876 -0.7801 H 0 0 0 0 0 0 5.7592 1.3434 0.0634 H 0 0 0 0 0 0 4.7370 0.2348 0.9807 H 0 0 0 0 0 0 3.7202 2.4829 -0.8401 H 0 0 0 0 0 0 3.7305 2.5301 0.9298 H 0 0 0 0 0 0 2.0720 3.9060 0.0361 H 0 0 0 0 0 0 -0.1190 5.0158 0.0060 H 0 0 0 0 0 0 0.1242 0.0806 0.0768 H 0 0 0 0 0 0 -4.6073 1.3591 0.0467 H 0 0 0 0 0 0 -4.1453 6.1860 0.0376 H 0 0 0 0 0 0 -6.8673 6.6538 0.0679 H 0 0 0 0 0 0 -7.9608 4.1183 0.0825 H 0 0 0 0 0 0 -3.7444 -0.8783 0.3575 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03757745 > -36.5723 > 7.57646e-05 > 1 > ZINC03757745-230 $$$$ ZINC03757819 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.4702 -0.0403 0.4060 C 0 0 0 0 0 0 -1.1559 -0.7748 0.1918 C 0 0 0 0 0 0 -1.1686 -2.1802 0.1143 C 0 0 0 0 0 0 0.0283 -2.8789 -0.0914 C 0 0 0 0 0 0 1.2379 -2.1747 -0.2108 C 0 0 0 0 0 0 1.2806 -0.7586 -0.1218 C 0 0 0 0 0 0 0.0615 -0.0500 0.0704 C 0 0 0 0 0 0 0.0008 1.2985 0.1348 N 0 0 0 0 0 0 1.1271 2.0197 0.0093 C 0 0 0 0 0 0 2.3695 1.4127 -0.1787 C 0 0 0 0 0 0 2.4825 0.0081 -0.2352 C 0 0 0 0 0 0 3.8761 -0.5570 -0.4119 C 0 0 0 0 0 0 4.1431 -1.7324 -0.0820 O 0 0 0 0 0 0 0.9661 3.4875 0.0900 C 0 0 0 0 0 0 -0.2143 4.1188 -0.3637 C 0 0 0 0 0 0 -0.3706 5.5167 -0.2937 C 0 0 0 0 0 0 0.6621 6.3261 0.2388 C 0 0 0 0 0 0 1.8425 5.7002 0.6929 C 0 0 0 0 0 0 1.9914 4.3032 0.6164 C 0 0 0 0 0 0 2.8450 6.4495 1.2125 F 0 0 0 0 0 0 0.5869 7.6998 0.3451 O 0 0 0 0 0 0 -0.5837 8.3468 -0.1288 C 0 0 0 0 0 0 -2.6624 0.6320 -0.4306 H 0 0 0 0 0 0 -3.3111 -0.7273 0.4941 H 0 0 0 0 0 0 -2.4193 0.5570 1.3169 H 0 0 0 0 0 0 -2.0942 -2.7279 0.2071 H 0 0 0 0 0 0 0.0313 -3.9576 -0.1583 H 0 0 0 0 0 0 2.1334 -2.7524 -0.3767 H 0 0 0 0 0 0 3.2738 1.9948 -0.2900 H 0 0 0 0 0 0 -1.0102 3.5131 -0.7730 H 0 0 0 0 0 0 -1.2943 5.9392 -0.6555 H 0 0 0 0 0 0 2.9046 3.8542 0.9778 H 0 0 0 0 0 0 -0.4823 9.4223 0.0152 H 0 0 0 0 0 0 -0.7333 8.1698 -1.1948 H 0 0 0 0 0 0 -1.4684 8.0227 0.4207 H 0 0 0 0 0 0 4.7619 0.2093 -0.8566 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03757819 > -27.1463 > 0.000109585 > 1 > ZINC03757819-231 $$$$ ZINC03757865 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.3889 0.3849 -0.2221 C 0 0 0 0 0 0 6.1389 1.2520 -0.2379 C 0 0 0 0 0 0 6.2801 2.6468 -0.3673 C 0 0 0 0 0 0 5.1457 3.4691 -0.3960 C 0 0 0 0 0 0 3.8679 2.8988 -0.2848 C 0 0 0 0 0 0 3.6974 1.4962 -0.1376 C 0 0 0 0 0 0 4.8499 0.6631 -0.1284 C 0 0 0 0 0 0 4.7843 -0.6785 -0.0287 N 0 0 0 0 0 0 3.5852 -1.2872 0.0580 C 0 0 0 0 0 0 2.3991 -0.5451 0.0610 C 0 0 0 0 0 0 2.4235 0.8616 -0.0188 C 0 0 0 0 0 0 1.0928 1.5777 0.0329 C 0 0 0 0 0 0 1.0231 2.7612 0.4284 O 0 0 0 0 0 0 3.6100 -2.7740 0.1515 C 0 0 0 0 0 0 4.8157 -3.5135 0.1292 C 0 0 0 0 0 0 4.7739 -4.9123 0.2197 C 0 0 0 0 0 0 3.5257 -5.5431 0.3305 C 0 0 0 0 0 0 2.3754 -4.7387 0.3455 C 0 0 0 0 0 0 2.4147 -3.4002 0.2596 N 0 0 0 0 0 0 5.3310 5.1750 -0.5731 Cl 0 0 0 0 0 0 7.3653 -0.3204 -1.0534 H 0 0 0 0 0 0 8.2983 0.9795 -0.3039 H 0 0 0 0 0 0 7.4363 -0.1859 0.7059 H 0 0 0 0 0 0 7.2569 3.0972 -0.4526 H 0 0 0 0 0 0 3.0229 3.5679 -0.3204 H 0 0 0 0 0 0 1.4399 -1.0413 0.1353 H 0 0 0 0 0 0 5.7604 -2.9979 0.0425 H 0 0 0 0 0 0 5.6854 -5.4910 0.2041 H 0 0 0 0 0 0 3.4458 -6.6169 0.4024 H 0 0 0 0 0 0 1.3954 -5.1849 0.4294 H 0 0 0 0 0 0 0.0689 0.9337 -0.2895 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03757865 > -71.055 > 0.000100462 > 1 > ZINC03757865-232 $$$$ ZINC03757866 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.3868 0.3904 0.0269 C 0 0 0 0 0 0 6.1427 1.2568 -0.0989 C 0 0 0 0 0 0 6.2937 2.6492 -0.2411 C 0 0 0 0 0 0 5.1646 3.4694 -0.3690 C 0 0 0 0 0 0 3.8816 2.8998 -0.3446 C 0 0 0 0 0 0 3.6995 1.4996 -0.1872 C 0 0 0 0 0 0 4.8490 0.6688 -0.0765 C 0 0 0 0 0 0 4.7715 -0.6754 0.0409 N 0 0 0 0 0 0 3.5700 -1.2797 0.0523 C 0 0 0 0 0 0 2.3879 -0.5426 -0.0483 C 0 0 0 0 0 0 2.4200 0.8636 -0.1545 C 0 0 0 0 0 0 1.0856 1.5734 -0.2218 C 0 0 0 0 0 0 0.9838 2.7759 0.1007 O 0 0 0 0 0 0 3.5895 -2.7552 0.1781 C 0 0 0 0 0 0 4.6731 -3.5251 -0.2970 C 0 0 0 0 0 0 4.6527 -4.9267 -0.1654 C 0 0 0 0 0 0 3.5375 -5.5206 0.4441 C 0 0 0 0 0 0 2.4915 -4.8149 0.9064 N 0 0 0 0 0 0 2.5225 -3.4690 0.7681 C 0 0 0 0 0 0 5.3628 5.1722 -0.5603 Cl 0 0 0 0 0 0 7.4271 -0.3269 -0.7934 H 0 0 0 0 0 0 8.3004 0.9839 0.0082 H 0 0 0 0 0 0 7.3605 -0.1671 0.9638 H 0 0 0 0 0 0 7.2742 3.0990 -0.2600 H 0 0 0 0 0 0 3.0436 3.5690 -0.4554 H 0 0 0 0 0 0 1.4156 -1.0169 -0.0495 H 0 0 0 0 0 0 5.5189 -3.0437 -0.7657 H 0 0 0 0 0 0 5.4728 -5.5289 -0.5246 H 0 0 0 0 0 0 3.4846 -6.5926 0.5645 H 0 0 0 0 0 0 1.6619 -2.9477 1.1603 H 0 0 0 0 0 0 0.0855 0.9020 -0.5648 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03757866 > -48.1677 > 0.00016295 > 1 > ZINC03757866-233 $$$$ ZINC03757867 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8946 6.3003 -0.3640 C 0 0 0 0 0 0 2.5482 5.5952 -0.2947 C 0 0 0 0 0 0 1.3724 6.3598 -0.4165 C 0 0 0 0 0 0 0.1188 5.7350 -0.3679 C 0 0 0 0 0 0 0.0381 4.3452 -0.1870 C 0 0 0 0 0 0 1.2078 3.5514 -0.0464 C 0 0 0 0 0 0 2.4794 4.1872 -0.1153 C 0 0 0 0 0 0 3.6423 3.5103 -0.0268 N 0 0 0 0 0 0 3.6234 2.1744 0.1226 C 0 0 0 0 0 0 2.4245 1.4663 0.2133 C 0 0 0 0 0 0 1.1865 2.1353 0.1434 C 0 0 0 0 0 0 -0.0558 1.2837 0.2798 C 0 0 0 0 0 0 -1.1388 1.7865 0.6458 O 0 0 0 0 0 0 4.9417 1.5064 0.1823 C 0 0 0 0 0 0 5.1023 0.1552 -0.1869 C 0 0 0 0 0 0 6.3712 -0.4351 -0.1078 C 0 0 0 0 0 0 7.4693 0.2248 0.3057 N 0 0 0 0 0 0 7.3236 1.5148 0.6593 C 0 0 0 0 0 0 6.0970 2.1906 0.6160 C 0 0 0 0 0 0 -1.3143 6.6804 -0.5354 Cl 0 0 0 0 0 0 4.4789 5.9097 -1.1978 H 0 0 0 0 0 0 3.7850 7.3761 -0.4978 H 0 0 0 0 0 0 4.4560 6.1256 0.5544 H 0 0 0 0 0 0 1.4210 7.4288 -0.5549 H 0 0 0 0 0 0 -0.9470 3.9075 -0.1639 H 0 0 0 0 0 0 2.4113 0.3951 0.3569 H 0 0 0 0 0 0 4.2600 -0.4230 -0.5375 H 0 0 0 0 0 0 6.5109 -1.4683 -0.3894 H 0 0 0 0 0 0 8.2167 2.0251 0.9884 H 0 0 0 0 0 0 6.0309 3.2272 0.9107 H 0 0 0 0 0 0 0.0556 0.0561 0.0579 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03757867 > -92.8597 > 9.87981e-05 > 1 > ZINC03757867-234 $$$$ ZINC03774990 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7070 2.2645 0.3839 C 0 0 0 0 0 0 2.4344 1.4946 0.0415 C 0 0 0 0 0 0 2.4117 0.1662 -0.2305 C 0 0 0 0 0 0 1.1125 -0.5744 -0.5185 C 0 0 0 0 0 0 -0.1269 0.0986 0.0894 C 0 0 0 0 0 0 -0.0760 1.6106 0.0233 C 0 0 0 0 0 0 1.1725 2.2788 0.0266 C 0 0 0 0 0 0 1.1782 3.6943 -0.0254 C 0 0 0 0 0 0 -0.0221 4.4360 -0.0704 C 0 0 0 0 0 0 -1.2525 3.7481 -0.0632 C 0 0 0 0 0 0 -1.2807 2.3424 -0.0161 C 0 0 0 0 0 0 0.0117 5.9396 -0.1296 C 0 0 0 0 0 0 1.1228 6.5162 -0.1381 O 0 0 0 0 0 0 3.6475 -0.7191 -0.3455 C 0 0 0 0 0 0 3.8652 -1.5378 0.8328 N 0 0 0 0 0 0 4.0545 -2.9144 0.8701 C 0 0 0 0 0 0 4.2437 -3.2518 2.1906 C 0 0 0 0 0 0 4.1860 -2.1049 2.9762 N 0 0 0 0 0 0 3.9597 -1.1275 2.1064 C 0 0 0 0 0 0 3.9430 2.9772 -0.4068 H 0 0 0 0 0 0 3.5560 2.8236 1.3083 H 0 0 0 0 0 0 4.5830 1.6422 0.5431 H 0 0 0 0 0 0 1.1718 -1.6048 -0.1667 H 0 0 0 0 0 0 1.0066 -0.6164 -1.6028 H 0 0 0 0 0 0 -0.2037 -0.1710 1.1433 H 0 0 0 0 0 0 -1.0309 -0.2708 -0.3956 H 0 0 0 0 0 0 2.1017 4.2531 -0.0405 H 0 0 0 0 0 0 -2.1711 4.3171 -0.0958 H 0 0 0 0 0 0 -2.2332 1.8350 -0.0091 H 0 0 0 0 0 0 3.5267 -1.3712 -1.2109 H 0 0 0 0 0 0 4.5528 -0.1501 -0.5454 H 0 0 0 0 0 0 4.0386 -3.5275 -0.0183 H 0 0 0 0 0 0 4.4204 -4.2221 2.6322 H 0 0 0 0 0 0 3.8607 -0.0922 2.4017 H 0 0 0 0 0 0 -1.0726 6.5636 -0.1707 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03774990 > 7.87871 > 0.000105243 > 1 > ZINC03774990-235 $$$$ ZINC03774990 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.7499 1.4851 -0.3848 C 0 0 0 0 0 0 2.3086 0.9889 -0.4668 C 0 0 0 0 0 0 1.9740 -0.3201 -0.5529 C 0 0 0 0 0 0 0.5274 -0.7801 -0.7058 C 0 0 0 0 0 0 -0.4041 0.3219 -1.2454 C 0 0 0 0 0 0 -0.0972 1.6727 -0.6344 C 0 0 0 0 0 0 1.2395 1.9946 -0.3063 C 0 0 0 0 0 0 1.5034 3.2207 0.3405 C 0 0 0 0 0 0 0.4642 4.1085 0.6773 C 0 0 0 0 0 0 -0.8567 3.7998 0.2917 C 0 0 0 0 0 0 -1.1378 2.5872 -0.3679 C 0 0 0 0 0 0 0.7690 5.3370 1.4870 C 0 0 0 0 0 0 1.9352 5.4811 1.9209 O 0 0 0 0 0 0 2.9805 -1.4379 -0.3090 C 0 0 0 0 0 0 3.6408 -1.3378 1.0114 N 0 0 0 0 0 0 4.8757 -1.8318 1.3524 C 0 0 0 0 0 0 5.0992 -1.4739 2.6594 C 0 0 0 0 0 0 3.0905 -0.7263 2.0776 C 0 0 0 0 0 0 3.8860 2.3188 -1.0757 H 0 0 0 0 0 0 3.9885 1.8392 0.6183 H 0 0 0 0 0 0 4.4833 0.7300 -0.6594 H 0 0 0 0 0 0 0.1759 -1.0972 0.2764 H 0 0 0 0 0 0 0.4694 -1.6503 -1.3606 H 0 0 0 0 0 0 -1.4480 0.0549 -1.0757 H 0 0 0 0 0 0 -0.2771 0.4184 -2.3245 H 0 0 0 0 0 0 2.4998 3.4922 0.6537 H 0 0 0 0 0 0 -1.6499 4.4917 0.5403 H 0 0 0 0 0 0 -2.1595 2.3556 -0.6298 H 0 0 0 0 0 0 2.4961 -2.4137 -0.3649 H 0 0 0 0 0 0 3.7458 -1.4161 -1.0859 H 0 0 0 0 0 0 5.5011 -2.3697 0.6502 H 0 0 0 0 0 0 5.9523 -1.6438 3.3054 H 0 0 0 0 0 0 2.1337 -0.2245 2.1138 H 0 0 0 0 0 0 -0.1570 6.1378 1.7354 O 0 5 0 0 0 0 3.9856 -0.7876 3.0700 N 0 3 0 0 0 0 3.8614 -0.3512 3.9793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 35 1 0 0 0 18 33 1 0 0 0 18 35 2 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03774990 > 1.76867 > 0.000166255 > 1 > ZINC03774990-236 $$$$ ZINC03774991 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1200 -2.5801 -1.6180 C 0 0 0 0 0 0 2.5500 -2.7854 -0.1998 C 0 0 1 0 0 0 3.2324 -2.2959 0.4973 H 0 0 0 0 0 0 1.2160 -2.0594 -0.0779 C 0 0 0 0 0 0 1.2181 -0.6488 -0.0014 C 0 0 0 0 0 0 0.0139 0.0808 0.0885 C 0 0 0 0 0 0 -1.2083 -0.6228 0.1045 C 0 0 0 0 0 0 -1.2248 -2.0295 0.0349 C 0 0 0 0 0 0 -0.0188 -2.7558 -0.0567 C 0 0 0 0 0 0 -0.0833 -4.2741 -0.0935 C 0 0 0 0 0 0 1.2431 -4.9526 -0.4626 C 0 0 0 0 0 0 2.4410 -4.2713 0.2254 C 0 0 1 0 0 0 2.2128 -4.2598 1.2930 H 0 0 0 0 0 0 3.7676 -5.0485 0.0706 C 0 0 0 0 0 0 3.7098 -6.3854 0.6332 N 0 0 0 0 0 0 3.6310 -7.5864 -0.0619 C 0 0 0 0 0 0 3.6096 -8.5880 0.8816 C 0 0 0 0 0 0 3.6801 -8.0291 2.1546 N 0 0 0 0 0 0 3.7351 -6.7220 1.9305 C 0 0 0 0 0 0 0.0348 1.5846 0.1638 C 0 0 0 0 0 0 1.1403 2.1724 0.1451 O 0 0 0 0 0 0 2.4761 -3.0232 -2.3771 H 0 0 0 0 0 0 3.1989 -1.5170 -1.8494 H 0 0 0 0 0 0 4.1196 -2.9966 -1.7285 H 0 0 0 0 0 0 2.1488 -0.0994 -0.0173 H 0 0 0 0 0 0 -2.1310 -0.0646 0.1748 H 0 0 0 0 0 0 -2.1729 -2.5447 0.0581 H 0 0 0 0 0 0 -0.3924 -4.6049 0.8987 H 0 0 0 0 0 0 -0.8668 -4.5879 -0.7840 H 0 0 0 0 0 0 1.1801 -6.0099 -0.2062 H 0 0 0 0 0 0 1.3795 -4.9097 -1.5429 H 0 0 0 0 0 0 4.0415 -5.1381 -0.9804 H 0 0 0 0 0 0 4.5784 -4.5089 0.5621 H 0 0 0 0 0 0 3.5931 -7.6311 -1.1401 H 0 0 0 0 0 0 3.5510 -9.6582 0.7442 H 0 0 0 0 0 0 3.7956 -5.9935 2.7265 H 0 0 0 0 0 0 -1.0535 2.1984 0.2422 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03774991 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > 12.126 > 9.06179e-05 > 1 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > ZINC03774991-237 $$$$ ZINC03774991 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.0050 -2.6413 -1.9394 C 0 0 0 0 0 0 2.5501 -2.8522 -0.4839 C 0 0 1 0 0 0 3.3001 -2.3891 0.1602 H 0 0 0 0 0 0 1.2477 -2.1260 -0.2190 C 0 0 0 0 0 0 1.2924 -0.7630 0.1366 C 0 0 0 0 0 0 0.1125 -0.0544 0.4377 C 0 0 0 0 0 0 -1.1277 -0.7200 0.3442 C 0 0 0 0 0 0 -1.1837 -2.0808 -0.0165 C 0 0 0 0 0 0 0.0013 -2.7977 -0.2857 C 0 0 0 0 0 0 -0.0972 -4.2881 -0.5852 C 0 0 0 0 0 0 1.2503 -5.0038 -0.8101 C 0 0 0 0 0 0 2.4115 -4.3247 -0.0576 C 0 0 1 0 0 0 2.1190 -4.2856 0.9934 H 0 0 0 0 0 0 3.7429 -5.0964 -0.1242 C 0 0 0 0 0 0 3.7039 -6.3221 0.6789 N 0 0 0 0 0 0 3.6601 -7.6187 0.2325 C 0 0 0 0 0 0 3.6238 -8.4158 1.3496 C 0 0 0 0 0 0 3.7034 -6.2968 2.0196 C 0 0 0 0 0 0 0.1849 1.3840 0.8708 C 0 0 0 0 0 0 1.3131 1.9159 0.9785 O 0 0 0 0 0 0 2.2644 -3.0002 -2.6537 H 0 0 0 0 0 0 3.1422 -1.5774 -2.1397 H 0 0 0 0 0 0 3.9536 -3.1323 -2.1510 H 0 0 0 0 0 0 2.2356 -0.2389 0.2033 H 0 0 0 0 0 0 -2.0319 -0.1713 0.5691 H 0 0 0 0 0 0 -2.1451 -2.5697 -0.0627 H 0 0 0 0 0 0 -0.6035 -4.7435 0.2666 H 0 0 0 0 0 0 -0.7520 -4.4373 -1.4448 H 0 0 0 0 0 0 1.1479 -6.0531 -0.5353 H 0 0 0 0 0 0 1.4714 -4.9988 -1.8774 H 0 0 0 0 0 0 3.9933 -5.3575 -1.1535 H 0 0 0 0 0 0 4.5622 -4.4819 0.2537 H 0 0 0 0 0 0 3.6506 -7.8708 -0.8218 H 0 0 0 0 0 0 3.5789 -9.4940 1.4483 H 0 0 0 0 0 0 3.7245 -5.4130 2.6401 H 0 0 0 0 0 0 -0.8800 1.9870 1.1278 O 0 5 0 0 0 0 3.6499 -7.5705 2.4306 N 0 3 0 0 0 0 3.6225 -7.8615 3.4031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 37 1 0 0 0 18 35 1 0 0 0 18 37 2 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC03774991 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > 14.9049 > 7.76891e-05 > 1 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > 2_R_4_12_1_3 > 12_R_14_2_11_13 > ZINC03774991-238 $$$$ ZINC03777432 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.3362 -0.8091 0.1789 C 0 0 0 0 0 0 -0.0383 -0.0301 0.0651 C 0 0 0 0 0 0 1.1840 -0.7325 0.0412 C 0 0 0 0 0 0 2.4024 -0.0356 -0.0539 C 0 0 0 0 0 0 2.4099 1.3733 -0.1378 C 0 0 0 0 0 0 3.6903 2.1186 -0.2088 C 0 0 0 0 0 0 4.7797 1.5447 -0.3204 O 0 0 0 0 0 0 3.5773 3.5926 -0.1061 C 0 0 0 0 0 0 4.7335 4.3945 0.0235 C 0 0 0 0 0 0 4.6145 5.7917 0.1473 C 0 0 0 0 0 0 3.3414 6.3906 0.1327 C 0 0 0 0 0 0 2.1810 5.6007 -0.0084 C 0 0 0 0 0 0 2.2974 4.1965 -0.1238 C 0 0 0 0 0 0 1.1530 3.4504 -0.2716 O 0 0 0 0 0 0 1.1874 2.0833 -0.1352 C 0 0 0 0 0 0 -0.0371 1.3850 -0.0131 C 0 0 0 0 0 0 -1.3376 2.1770 0.0367 C 0 0 0 0 0 0 0.8106 6.2715 -0.0506 C 0 0 0 0 0 0 0.2051 6.3240 1.3532 C 0 0 0 0 0 0 0.7403 7.0975 2.1785 O 0 0 0 0 0 0 -2.0424 -0.4918 -0.5887 H 0 0 0 0 0 0 -1.1710 -1.8796 0.0583 H 0 0 0 0 0 0 -1.7888 -0.6448 1.1571 H 0 0 0 0 0 0 1.1955 -1.8106 0.1065 H 0 0 0 0 0 0 3.3342 -0.5826 -0.0560 H 0 0 0 0 0 0 5.7119 3.9370 0.0441 H 0 0 0 0 0 0 5.4947 6.4056 0.2656 H 0 0 0 0 0 0 3.2429 7.4604 0.2499 H 0 0 0 0 0 0 -2.0643 1.7204 0.7065 H 0 0 0 0 0 0 -1.1760 3.1905 0.4091 H 0 0 0 0 0 0 -1.7741 2.2518 -0.9583 H 0 0 0 0 0 0 0.8965 7.2883 -0.4306 H 0 0 0 0 0 0 0.1384 5.7359 -0.7202 H 0 0 0 0 0 0 -0.8193 5.6360 1.5597 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03777432 > 14.7581 > 8.37262e-05 > 1 > ZINC03777432-239 $$$$ ZINC03778736 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3866 4.4354 -0.0311 C 0 0 0 0 0 0 1.1690 3.5221 0.0080 C 0 0 0 0 0 0 -0.0988 4.1427 0.0472 C 0 0 0 0 0 0 -1.2868 3.3943 0.0803 C 0 0 0 0 0 0 -1.1965 1.9852 0.0752 C 0 0 0 0 0 0 0.0557 1.3432 0.0372 C 0 0 0 0 0 0 1.2566 2.0966 0.0035 C 0 0 0 0 0 0 2.5473 1.3336 -0.0438 C 0 0 0 0 0 0 3.6488 1.8872 -0.0065 O 0 0 0 0 0 0 2.4566 -0.1466 -0.1400 C 0 0 0 0 0 0 1.2327 -0.7084 -0.0644 C 0 0 0 0 0 0 0.0499 -0.0296 0.0404 O 0 0 0 0 0 0 3.6532 -1.0195 -0.1917 C 0 0 0 0 0 0 4.7016 -0.7492 -1.1007 C 0 0 0 0 0 0 5.8240 -1.5974 -1.1661 C 0 0 0 0 0 0 5.9048 -2.7265 -0.3289 C 0 0 0 0 0 0 4.8616 -3.0075 0.5738 C 0 0 0 0 0 0 3.7384 -2.1600 0.6406 C 0 0 0 0 0 0 -2.4676 4.1008 0.1157 O 0 0 0 0 0 0 -3.6939 3.3683 0.1423 C 0 0 0 0 0 0 -4.9239 4.2846 0.1716 C 0 0 0 0 0 0 -4.7553 5.5243 0.1370 O 0 0 0 0 0 0 2.9801 4.2494 -0.9265 H 0 0 0 0 0 0 2.0987 5.4870 -0.0426 H 0 0 0 0 0 0 3.0140 4.2776 0.8465 H 0 0 0 0 0 0 -0.1834 5.2202 0.0512 H 0 0 0 0 0 0 -2.0828 1.3703 0.1012 H 0 0 0 0 0 0 1.0640 -1.7743 -0.0905 H 0 0 0 0 0 0 4.6514 0.1134 -1.7503 H 0 0 0 0 0 0 6.6230 -1.3789 -1.8595 H 0 0 0 0 0 0 6.7670 -3.3756 -0.3788 H 0 0 0 0 0 0 4.9229 -3.8728 1.2176 H 0 0 0 0 0 0 2.9493 -2.3858 1.3435 H 0 0 0 0 0 0 -3.7738 2.7347 -0.7414 H 0 0 0 0 0 0 -3.7326 2.7311 1.0263 H 0 0 0 0 0 0 -6.0354 3.7121 0.2270 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03778736 > 45.126 > 9.1512e-05 > 1 > ZINC03778736-240 $$$$ ZINC03778741 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.2529 1.5713 -2.3829 C 0 0 0 0 0 0 4.4506 2.4723 -1.1748 C 0 0 0 0 0 0 5.5287 3.3833 -1.1729 C 0 0 0 0 0 0 5.7355 4.2444 -0.0788 C 0 0 0 0 0 0 4.8637 4.2022 1.0245 C 0 0 0 0 0 0 3.7873 3.2956 1.0342 C 0 0 0 0 0 0 3.5769 2.4237 -0.0572 C 0 0 0 0 0 0 2.4313 1.4929 0.0014 C 0 0 0 0 0 0 1.1838 1.9980 0.0595 C 0 0 0 0 0 0 0.0370 1.2604 0.1695 O 0 0 0 0 0 0 0.1142 -0.1103 0.1256 C 0 0 0 0 0 0 -1.0996 -0.8209 0.1018 C 0 0 0 0 0 0 -1.1211 -2.2239 0.0573 C 0 0 0 0 0 0 0.1094 -2.9182 0.0371 C 0 0 0 0 0 0 1.3369 -2.2252 0.0594 C 0 0 0 0 0 0 1.3527 -0.8008 0.1092 C 0 0 0 0 0 0 2.6013 0.0246 0.1255 C 0 0 0 0 0 0 3.7299 -0.4557 0.2363 O 0 0 0 0 0 0 2.7690 -3.1990 0.0064 Cl 0 0 0 0 0 0 -2.3585 -2.8244 0.0341 O 0 0 0 0 0 0 -2.4219 -4.2492 -0.0440 C 0 0 0 0 0 0 -3.8661 -4.7626 -0.0956 C 0 0 0 0 0 0 -4.7991 -3.9297 -0.1447 O 0 0 0 0 0 0 3.2031 1.5278 -2.6738 H 0 0 0 0 0 0 4.8171 1.9333 -3.2425 H 0 0 0 0 0 0 4.5942 0.5598 -2.1605 H 0 0 0 0 0 0 6.2052 3.4258 -2.0141 H 0 0 0 0 0 0 6.5647 4.9368 -0.0863 H 0 0 0 0 0 0 5.0225 4.8610 1.8657 H 0 0 0 0 0 0 3.1273 3.2641 1.8893 H 0 0 0 0 0 0 0.9691 3.0556 0.0208 H 0 0 0 0 0 0 -2.0389 -0.2866 0.1163 H 0 0 0 0 0 0 0.1363 -3.9966 0.0001 H 0 0 0 0 0 0 -1.9126 -4.6026 -0.9411 H 0 0 0 0 0 0 -1.9375 -4.6963 0.8246 H 0 0 0 0 0 0 -4.0100 -6.0053 -0.0906 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03778741 > 37.2779 > 0.000115787 > 1 > ZINC03778741-241 $$$$ ZINC03779239 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.7985 6.2839 -1.4963 C 0 0 0 0 0 0 -5.7040 5.7923 -0.0389 C 0 0 1 0 0 0 -6.7188 5.7709 0.3576 H 0 0 0 0 0 0 -5.1280 4.4074 0.0687 C 0 0 0 0 0 0 -5.7382 3.2922 0.5844 C 0 0 0 0 0 0 -4.9140 2.1287 0.5472 C 0 0 0 0 0 0 -3.6696 2.3693 0.0236 C 0 0 0 0 0 0 -3.5082 4.0380 -0.4760 S 0 0 0 0 0 0 -2.5790 1.4158 -0.1935 C 0 0 0 0 0 0 -2.8315 0.2281 -0.4127 O 0 0 0 0 0 0 -1.1774 1.8576 -0.1371 C 0 0 0 0 0 0 -0.0613 1.2223 -0.6425 C 0 0 0 0 0 0 1.0621 2.0442 -0.3059 C 0 0 0 0 0 0 2.4618 2.0159 -0.5080 C 0 0 0 0 0 0 3.2854 3.0501 -0.0078 C 0 0 0 0 0 0 2.7252 4.1324 0.7051 C 0 0 0 0 0 0 1.3345 4.1809 0.9231 C 0 0 0 0 0 0 0.5377 3.1431 0.4175 C 0 0 0 0 0 0 -0.8255 3.0055 0.5316 O 0 0 0 0 0 0 -4.9492 6.7952 0.8562 C 0 0 0 0 0 0 -5.1144 6.6801 2.0908 O 0 0 0 0 0 0 -6.2270 7.2855 -1.5375 H 0 0 0 0 0 0 -4.8117 6.3340 -1.9569 H 0 0 0 0 0 0 -6.4222 5.6225 -2.0949 H 0 0 0 0 0 0 -6.7391 3.2818 0.9894 H 0 0 0 0 0 0 -5.2509 1.1690 0.9092 H 0 0 0 0 0 0 -0.0542 0.2916 -1.1868 H 0 0 0 0 0 0 2.8997 1.1950 -1.0539 H 0 0 0 0 0 0 4.3531 3.0163 -0.1743 H 0 0 0 0 0 0 3.3570 4.9249 1.0820 H 0 0 0 0 0 0 0.8697 4.9960 1.4591 H 0 0 0 0 0 0 -4.2469 7.6724 0.3038 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03779239 > 2_R_4_20_1_3 > 19.3209 > 8.3368e-05 > 1 > 2_R_4_20_1_3 > 2_R_4_20_1_3 > ZINC03779239-242 $$$$ ZINC03780569 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7286 -0.1548 0.8098 C 0 0 0 0 0 0 -2.5381 0.8817 -0.3148 C 0 0 1 0 0 0 -3.3830 1.5695 -0.2809 H 0 0 0 0 0 0 -1.2446 1.6833 -0.1615 C 0 0 0 0 0 0 0.0121 1.0267 -0.0806 C 0 0 0 0 0 0 1.2052 1.7645 0.0845 C 0 0 0 0 0 0 1.1145 3.1637 0.1546 C 0 0 0 0 0 0 -0.0993 3.8113 0.0579 C 0 0 0 0 0 0 -1.3030 3.0956 -0.0889 C 0 0 0 0 0 0 0.1924 5.1650 0.1466 C 0 0 0 0 0 0 1.5453 5.3157 0.3227 O 0 0 0 0 0 0 2.1422 4.0189 0.3224 N 0 0 0 0 0 0 -0.6803 6.3345 0.0819 C 0 0 0 0 0 0 -1.8272 6.3511 -0.7433 C 0 0 0 0 0 0 -2.6541 7.4900 -0.8026 C 0 0 0 0 0 0 -2.3374 8.6307 -0.0412 C 0 0 0 0 0 0 -1.1896 8.6317 0.7737 C 0 0 0 0 0 0 -0.3653 7.4902 0.8298 C 0 0 0 0 0 0 -2.5687 0.2240 -1.7073 C 0 0 0 0 0 0 -3.0406 0.9076 -2.6423 O 0 0 0 0 0 0 -3.6606 -0.7018 0.6681 H 0 0 0 0 0 0 -1.9230 -0.8889 0.8198 H 0 0 0 0 0 0 -2.7621 0.3275 1.7851 H 0 0 0 0 0 0 0.0527 -0.0505 -0.1634 H 0 0 0 0 0 0 2.1608 1.2680 0.1457 H 0 0 0 0 0 0 -2.2538 3.6019 -0.1511 H 0 0 0 0 0 0 -2.0713 5.4893 -1.3488 H 0 0 0 0 0 0 -3.5284 7.4849 -1.4376 H 0 0 0 0 0 0 -2.9714 9.5043 -0.0873 H 0 0 0 0 0 0 -0.9393 9.5068 1.3554 H 0 0 0 0 0 0 0.5160 7.4960 1.4552 H 0 0 0 0 0 0 -2.1435 -0.9495 -1.8103 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03780569 > 2_S_19_4_1_3 > 34.5533 > 8.48317e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC03780569-243 $$$$ ZINC03781376 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.6294 2.2689 0.5867 C 0 0 0 0 0 0 2.4353 1.5166 0.0014 C 0 0 0 0 0 0 2.5324 0.3057 -0.6052 C 0 0 0 0 0 0 1.3220 -0.3856 -1.2192 C 0 0 0 0 0 0 -0.0181 0.0331 -0.5997 C 0 0 0 0 0 0 -0.0739 1.4937 -0.2063 C 0 0 0 0 0 0 1.1153 2.1954 0.1102 C 0 0 0 0 0 0 1.0058 3.5533 0.5025 C 0 0 0 0 0 0 -0.2448 4.2033 0.5819 C 0 0 0 0 0 0 -1.4122 3.4820 0.2619 C 0 0 0 0 0 0 -1.3281 2.1336 -0.1287 C 0 0 0 0 0 0 -0.3301 5.6466 1.0009 C 0 0 0 0 0 0 0.7279 6.2572 1.2747 O 0 0 0 0 0 0 3.8314 -0.4681 -0.8211 C 0 0 0 0 0 0 4.4355 -0.2955 -2.2064 C 0 0 0 0 0 0 4.4986 0.9682 -2.8262 C 0 0 0 0 0 0 5.0725 1.0623 -4.1046 C 0 0 0 0 0 0 5.5603 -0.1067 -4.7106 C 0 0 0 0 0 0 5.5098 -1.3183 -4.1250 N 0 0 0 0 0 0 4.9578 -1.4034 -2.8998 C 0 0 0 0 0 0 3.7642 3.2160 0.0636 H 0 0 0 0 0 0 3.4492 2.4864 1.6401 H 0 0 0 0 0 0 4.5800 1.7502 0.5216 H 0 0 0 0 0 0 1.4179 -1.4699 -1.1662 H 0 0 0 0 0 0 1.3260 -0.1261 -2.2785 H 0 0 0 0 0 0 -0.1909 -0.5447 0.3088 H 0 0 0 0 0 0 -0.8353 -0.2044 -1.2815 H 0 0 0 0 0 0 1.8753 4.1418 0.7518 H 0 0 0 0 0 0 -2.3698 3.9798 0.3239 H 0 0 0 0 0 0 -2.2346 1.5968 -0.3628 H 0 0 0 0 0 0 4.5874 -0.2207 -0.0808 H 0 0 0 0 0 0 3.6314 -1.5255 -0.6452 H 0 0 0 0 0 0 4.1159 1.8525 -2.3371 H 0 0 0 0 0 0 5.1341 2.0139 -4.6109 H 0 0 0 0 0 0 6.0063 -0.0676 -5.6934 H 0 0 0 0 0 0 4.9340 -2.3897 -2.4601 H 0 0 0 0 0 0 -1.4567 6.1888 1.0617 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03781376 > -25.1768 > 0.000106504 > 1 > ZINC03781376-244 $$$$ ZINC03782159 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.6605 -2.6226 0.0675 C 0 0 0 0 0 0 3.7961 -1.7990 0.1688 C 0 0 0 0 0 0 3.6687 -0.3916 0.1988 C 0 0 0 0 0 0 2.3828 0.1932 0.1037 C 0 0 0 0 0 0 1.2430 -0.6387 -0.0056 C 0 0 0 0 0 0 1.3819 -2.0433 -0.0192 C 0 0 0 0 0 0 -0.0891 -0.0106 -0.1174 C 0 0 0 0 0 0 -1.1333 -0.6601 -0.2114 O 0 0 0 0 0 0 -0.1034 1.4529 -0.1272 C 0 0 0 0 0 0 1.0320 2.1719 0.0015 C 0 0 0 0 0 0 2.2651 1.5674 0.0981 O 0 0 0 0 0 0 1.0451 3.6443 -0.0774 C 0 0 0 0 0 0 0.3339 4.3274 -1.0928 C 0 0 0 0 0 0 0.3678 5.7342 -1.1565 C 0 0 0 0 0 0 1.1063 6.4697 -0.2099 C 0 0 0 0 0 0 1.8063 5.7940 0.8077 C 0 0 0 0 0 0 1.7742 4.3880 0.8783 C 0 0 0 0 0 0 2.4252 3.7698 1.8895 F 0 0 0 0 0 0 -0.3816 3.6477 -2.0221 F 0 0 0 0 0 0 4.9203 0.4849 0.2904 C 0 0 0 0 0 0 5.7338 0.1496 1.5440 C 0 0 0 0 0 0 6.5987 -0.7487 1.4344 O 0 0 0 0 0 0 2.7768 -3.6961 0.0616 H 0 0 0 0 0 0 4.7793 -2.2446 0.2441 H 0 0 0 0 0 0 0.5100 -2.6763 -0.0977 H 0 0 0 0 0 0 -1.0608 1.9363 -0.2410 H 0 0 0 0 0 0 -0.1728 6.2445 -1.9398 H 0 0 0 0 0 0 1.1353 7.5481 -0.2613 H 0 0 0 0 0 0 2.3712 6.3461 1.5446 H 0 0 0 0 0 0 5.5417 0.3222 -0.5890 H 0 0 0 0 0 0 4.6735 1.5451 0.3163 H 0 0 0 0 0 0 5.5075 0.8159 2.5772 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03782159 > 15.6993 > 0.000101579 > 1 > ZINC03782159-245 $$$$ ZINC03782898 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0373 1.0892 -0.0774 C 0 0 0 0 0 0 -0.7630 1.5770 1.1617 C 0 0 0 0 0 0 -2.0206 1.7513 1.0659 N 0 0 0 0 0 0 -2.8284 2.1908 2.1268 C 0 0 0 0 0 0 -3.8978 3.0573 1.8157 C 0 0 0 0 0 0 -4.7744 3.5313 2.8164 C 0 0 0 0 0 0 -4.5845 3.1098 4.1492 C 0 0 0 0 0 0 -3.5330 2.2332 4.4754 C 0 0 0 0 0 0 -2.6549 1.7759 3.4742 C 0 0 0 0 0 0 -1.6376 0.9336 3.8328 O 0 0 0 0 0 0 -0.3786 1.4361 3.6586 C 0 0 0 0 0 0 0.0888 1.7787 2.3691 C 0 0 0 0 0 0 1.3908 2.3161 2.2471 C 0 0 0 0 0 0 2.2122 2.4950 3.3775 C 0 0 0 0 0 0 1.7454 2.1365 4.6650 C 0 0 0 0 0 0 0.4471 1.6064 4.7875 C 0 0 0 0 0 0 2.4808 2.2714 5.8226 O 0 0 0 0 0 0 3.7507 2.9002 5.7387 C 0 0 0 0 0 0 -5.8953 4.4730 2.4687 C 0 0 0 0 0 0 -6.0305 4.8385 1.2796 O 0 0 0 0 0 0 0.7755 0.4143 0.1902 H 0 0 0 0 0 0 0.3676 1.9354 -0.6316 H 0 0 0 0 0 0 -0.7214 0.5484 -0.7326 H 0 0 0 0 0 0 -4.0583 3.3782 0.7963 H 0 0 0 0 0 0 -5.2581 3.4694 4.9141 H 0 0 0 0 0 0 -3.3982 1.9166 5.4976 H 0 0 0 0 0 0 1.7681 2.6055 1.2778 H 0 0 0 0 0 0 3.1964 2.9109 3.2286 H 0 0 0 0 0 0 0.0699 1.3364 5.7624 H 0 0 0 0 0 0 4.4406 2.3229 5.1220 H 0 0 0 0 0 0 3.6689 3.9127 5.3408 H 0 0 0 0 0 0 4.1824 2.9725 6.7368 H 0 0 0 0 0 0 -6.6536 4.8646 3.3846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03782898 > 18.0085 > 0.000103439 > 1 > ZINC03782898-246 $$$$ ZINC03784436 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1249 7.2748 -0.4132 C 0 0 0 0 0 0 -1.6118 5.9261 -0.2509 N 0 0 0 0 0 0 -0.2700 5.5838 -0.3327 C 0 0 0 0 0 0 -0.1428 4.2362 -0.1269 C 0 0 0 0 0 0 -1.4600 3.7286 0.0769 C 0 0 0 0 0 0 -2.3472 4.7675 0.0074 C 0 0 0 0 0 0 -3.8291 4.7325 0.1687 C 0 0 0 0 0 0 -4.3622 3.6245 0.3964 O 0 0 0 0 0 0 1.1801 3.5645 -0.1458 C 0 0 0 0 0 0 2.1954 4.1759 -0.4906 O 0 0 0 0 0 0 1.2270 2.1150 0.1970 C 0 0 0 0 0 0 1.7280 1.2489 -0.8009 C 0 0 0 0 0 0 1.8133 -0.1367 -0.5789 C 0 0 0 0 0 0 1.4059 -0.6725 0.6541 C 0 0 0 0 0 0 0.9215 0.1748 1.6706 C 0 0 0 0 0 0 0.8299 1.5786 1.4576 C 0 0 0 0 0 0 0.3541 2.3885 2.5209 C 0 0 0 0 0 0 -0.0380 1.8184 3.7464 C 0 0 0 0 0 0 0.0483 0.4289 3.9387 C 0 0 0 0 0 0 0.5303 -0.3904 2.9025 C 0 0 0 0 0 0 -2.8283 7.3005 -1.2461 H 0 0 0 0 0 0 -2.6436 7.5806 0.4959 H 0 0 0 0 0 0 -1.3136 7.9734 -0.6119 H 0 0 0 0 0 0 0.4852 6.3306 -0.5287 H 0 0 0 0 0 0 -1.7569 2.7072 0.2671 H 0 0 0 0 0 0 2.0410 1.6547 -1.7529 H 0 0 0 0 0 0 2.1870 -0.7872 -1.3559 H 0 0 0 0 0 0 1.4693 -1.7380 0.8174 H 0 0 0 0 0 0 0.2596 3.4593 2.4165 H 0 0 0 0 0 0 -0.4184 2.4529 4.5337 H 0 0 0 0 0 0 -0.2617 -0.0071 4.8768 H 0 0 0 0 0 0 0.5923 -1.4573 3.0564 H 0 0 0 0 0 0 -4.4992 5.7863 0.0788 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03784436 > 35.6054 > 0.00012274 > 1 > ZINC03784436-247 $$$$ ZINC03789961 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 2.9863 6.3571 -0.0767 C 0 0 0 0 0 0 2.0305 7.4131 -0.0791 C 0 0 0 0 0 0 0.6400 7.1476 -0.0315 C 0 0 0 0 0 0 0.2873 5.7897 0.0172 C 0 0 0 0 0 0 1.2141 4.7104 0.0215 C 0 0 0 0 0 0 2.5930 4.9937 -0.0265 C 0 0 0 0 0 0 0.6306 3.5405 0.0723 N 0 0 0 0 0 0 1.1740 2.2726 0.0872 C 0 0 0 0 0 0 0.0393 1.4858 0.1212 C 0 0 0 0 0 0 -1.1432 2.2708 0.1479 N 0 0 0 0 0 0 -0.7369 3.5087 0.1059 C 0 0 0 0 0 0 -1.3825 5.1818 0.0809 S 0 0 0 0 0 0 0.0900 0.0165 0.1464 C 0 0 0 0 0 0 1.1438 -0.6201 0.2677 O 0 0 0 0 0 0 -1.2297 -0.7028 0.0391 C 0 0 2 0 0 0 -2.1108 -0.0897 -0.1398 H 0 0 0 0 0 0 -1.4199 -1.9300 0.9058 C 0 0 0 0 0 0 -1.2331 -2.0869 -0.5877 C 0 0 1 0 0 0 -0.2897 -2.5017 -0.9361 H 0 0 0 0 0 0 -2.4710 -2.4730 -1.3929 C 0 0 0 0 0 0 -3.5844 -2.0583 -1.0018 O 0 0 0 0 0 0 4.0391 6.5963 -0.1151 H 0 0 0 0 0 0 2.3719 8.4386 -0.1192 H 0 0 0 0 0 0 -0.1028 7.9315 -0.0336 H 0 0 0 0 0 0 3.3170 4.1941 -0.0257 H 0 0 0 0 0 0 2.2275 2.0299 0.0640 H 0 0 0 0 0 0 -0.5985 -2.2532 1.5402 H 0 0 0 0 0 0 -2.4144 -2.1012 1.3132 H 0 0 0 0 0 0 -2.2769 -3.1899 -2.3971 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03789961 > 15_R_13_18_17_16 > 18_R_20_15_17_19 > 38.1321 > 0.000112421 > 1 > 15_R_13_18_17_16 > 18_R_20_15_17_19 > 15_R_13_18_17_16 > 18_R_20_15_17_19 > ZINC03789961-248 $$$$ ZINC03789961 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 2.7004 6.4163 0.0171 C 0 0 0 0 0 0 1.6650 7.2595 -0.4403 C 0 0 0 0 0 0 0.3849 6.7334 -0.6868 C 0 0 0 0 0 0 0.1846 5.3596 -0.4619 C 0 0 0 0 0 0 1.2358 4.5009 0.0040 C 0 0 0 0 0 0 2.5042 5.0332 0.2446 C 0 0 0 0 0 0 0.7463 3.2540 0.1223 N 0 0 0 0 0 0 1.3302 2.0766 0.5090 C 0 0 0 0 0 0 0.2862 1.1560 0.4074 C 0 0 0 0 0 0 -0.5521 3.0566 -0.1945 C 0 0 0 0 0 0 -1.3750 4.5270 -0.7278 S 0 0 0 0 0 0 0.3830 -0.2959 0.7015 C 0 0 0 0 0 0 1.4456 -0.8373 1.0026 O 0 0 0 0 0 0 -0.9067 -1.0487 0.6605 C 0 0 2 0 0 0 -1.6230 -0.7880 1.4381 H 0 0 0 0 0 0 -1.0458 -2.4522 0.1142 C 0 0 0 0 0 0 -1.4342 -1.2653 -0.7377 C 0 0 1 0 0 0 -0.7993 -1.0515 -1.5953 H 0 0 0 0 0 0 -2.8496 -0.7343 -0.8098 C 0 0 0 0 0 0 -2.9276 0.5107 -0.6772 O 0 0 0 0 0 0 3.6769 6.8430 0.1992 H 0 0 0 0 0 0 1.8563 8.3115 -0.6024 H 0 0 0 0 0 0 -0.4187 7.3646 -1.0387 H 0 0 0 0 0 0 3.3216 4.4205 0.5945 H 0 0 0 0 0 0 2.3629 1.9484 0.8078 H 0 0 0 0 0 0 -0.1390 -2.9895 -0.1540 H 0 0 0 0 0 0 -1.8614 -3.0691 0.4877 H 0 0 0 0 0 0 -3.7871 -1.5405 -0.8986 O 0 5 0 0 0 0 -0.8735 1.7820 -0.0313 N 0 3 0 0 0 0 -1.7881 1.3105 -0.2681 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 12 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 29 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 2 28 -1 29 1 M END > ZINC03789961 > 14_R_12_17_16_15 > 17_R_19_14_16_18 > -64.6152 > 0.000116305 > 1 > 14_R_12_17_16_15 > 17_R_19_14_16_18 > 14_R_12_17_16_15 > 17_R_19_14_16_18 > ZINC03789961-249 $$$$ ZINC03790484 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3527 6.2732 -1.3661 C 0 0 0 0 0 0 5.6947 4.8193 -1.0158 C 0 0 2 0 0 0 6.5232 4.4752 -1.6366 H 0 0 0 0 0 0 4.5034 3.8737 -1.1891 C 0 0 2 0 0 0 4.1221 3.8928 -2.2096 H 0 0 0 0 0 0 3.3345 3.8630 -0.1938 C 0 0 1 0 0 0 3.5090 4.5021 0.6739 H 0 0 0 0 0 0 1.8444 3.7011 -0.5619 C 0 0 0 0 0 0 1.5125 2.2935 -0.0872 C 0 0 0 0 0 0 2.6098 1.6173 0.2867 C 0 0 0 0 0 0 3.6702 2.4737 0.0937 N 0 0 0 0 0 0 4.7704 2.4280 -0.7267 C 0 0 0 0 0 0 5.5245 1.5456 -1.0774 O 0 0 0 0 0 0 2.8708 0.2010 0.9039 C 0 0 0 0 0 0 3.9421 0.0577 1.5315 O 0 0 0 0 0 0 -0.1779 1.7734 -0.0115 S 0 0 0 0 0 0 -0.4929 1.8420 1.7225 C 0 0 0 0 0 0 -0.4187 0.6900 2.5168 C 0 0 0 0 0 0 -0.6781 0.8036 3.8893 C 0 0 0 0 0 0 -1.0427 1.9630 4.4777 N 0 0 0 0 0 0 -1.1131 3.0632 3.7038 C 0 0 0 0 0 0 -0.8572 3.0586 2.3236 C 0 0 0 0 0 0 6.1603 4.8027 0.2340 F 0 0 0 0 0 0 4.5645 6.6562 -0.7173 H 0 0 0 0 0 0 6.2243 6.9168 -1.2468 H 0 0 0 0 0 0 5.0111 6.3595 -2.3976 H 0 0 0 0 0 0 1.6749 3.7721 -1.6362 H 0 0 0 0 0 0 1.2166 4.4363 -0.0589 H 0 0 0 0 0 0 -0.1169 -0.2538 2.0821 H 0 0 0 0 0 0 -0.6087 -0.0615 4.5320 H 0 0 0 0 0 0 -1.3933 3.9795 4.2021 H 0 0 0 0 0 0 -0.9241 3.9627 1.7400 H 0 0 0 0 0 0 1.9547 -0.6386 0.7659 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03790484 > 2_R_23_4_1_3 > 4_R_2_12_6_5 > 6_R_11_4_8_7 > -7.87449 > 8.39659e-05 > 1 > 2_R_23_4_1_3 > 4_R_2_12_6_5 > 6_R_11_4_8_7 > 2_R_23_4_1_3 > 4_R_2_12_6_5 > 6_R_11_4_8_7 > ZINC03790484-250 $$$$ ZINC03793156 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3647 1.9264 -0.0102 C 0 0 0 0 0 0 -0.2028 1.1403 -0.1386 C 0 0 0 0 0 0 1.0624 1.7574 -0.1288 C 0 0 0 0 0 0 1.1442 3.1579 0.0100 C 0 0 0 0 0 0 -0.0095 3.9770 0.1410 C 0 0 0 0 0 0 -1.2668 3.3273 0.1266 C 0 0 0 0 0 0 0.4823 5.3271 0.2549 C 0 0 0 0 0 0 1.7976 5.3464 0.1702 N 0 0 0 0 0 0 2.1995 4.0550 0.0514 N 0 0 0 0 0 0 3.6217 3.7804 -0.0251 C 0 0 0 0 0 0 4.1074 3.7114 -1.4643 C 0 0 0 0 0 0 3.9658 4.8153 -2.3254 C 0 0 0 0 0 0 4.4321 4.6996 -3.6461 C 0 0 0 0 0 0 5.0147 3.4867 -4.0489 C 0 0 0 0 0 0 5.1569 2.4264 -3.2302 N 0 0 0 0 0 0 4.7039 2.5419 -1.9667 C 0 0 0 0 0 0 -0.2988 6.6137 0.3840 C 0 0 0 0 0 0 -1.4400 6.4716 1.3955 C 0 0 0 0 0 0 -1.1580 6.5674 2.6101 O 0 0 0 0 0 0 -2.3403 1.4622 -0.0085 H 0 0 0 0 0 0 -0.2864 0.0683 -0.2421 H 0 0 0 0 0 0 1.9606 1.1711 -0.2312 H 0 0 0 0 0 0 -2.1590 3.9305 0.2395 H 0 0 0 0 0 0 4.1667 4.5610 0.5078 H 0 0 0 0 0 0 3.8209 2.8439 0.4965 H 0 0 0 0 0 0 3.5070 5.7319 -1.9824 H 0 0 0 0 0 0 4.3358 5.5232 -4.3371 H 0 0 0 0 0 0 5.3806 3.3651 -5.0577 H 0 0 0 0 0 0 4.8280 1.6724 -1.3379 H 0 0 0 0 0 0 0.3417 7.4316 0.7118 H 0 0 0 0 0 0 -0.7172 6.9040 -0.5785 H 0 0 0 0 0 0 -2.5915 6.3048 0.9330 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03793156 > -14.3855 > 9.17421e-05 > 1 > ZINC03793156-251 $$$$ ZINC03795626 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.2477 0.9308 2.5451 C 0 0 0 0 0 0 3.5625 1.1158 1.3280 C 0 0 0 0 0 0 2.1522 1.1354 1.2977 C 0 0 0 0 0 0 1.4288 0.9704 2.5045 C 0 0 0 0 0 0 2.1249 0.7839 3.7180 C 0 0 0 0 0 0 3.5354 0.7631 3.7514 C 0 0 0 0 0 0 4.2670 0.5646 5.0527 C 0 0 0 0 0 0 3.5994 0.4184 6.1020 O 0 0 0 0 0 0 -0.0880 0.9708 2.5258 C 0 0 0 0 0 0 -0.7056 1.6127 1.2782 C 0 0 0 0 0 0 -0.0689 1.0688 -0.0104 C 0 0 2 0 0 0 -0.1938 -0.0149 0.0115 H 0 0 0 0 0 0 1.4494 1.3501 -0.0347 C 0 0 0 0 0 0 -0.7970 1.6096 -1.2585 C 0 0 0 0 0 0 -0.2258 1.1337 -2.5059 N 0 0 0 0 0 0 -0.0893 -0.1865 -2.9187 C 0 0 0 0 0 0 0.4785 -0.1526 -4.1717 C 0 0 0 0 0 0 0.6810 1.1708 -4.5544 N 0 0 0 0 0 0 0.2433 1.8756 -3.5192 C 0 0 0 0 0 0 5.3281 0.9152 2.5707 H 0 0 0 0 0 0 4.1309 1.2436 0.4194 H 0 0 0 0 0 0 1.5876 0.6515 4.6465 H 0 0 0 0 0 0 -0.4162 -0.0654 2.6140 H 0 0 0 0 0 0 -0.4361 1.4861 3.4220 H 0 0 0 0 0 0 -0.5546 2.6922 1.3243 H 0 0 0 0 0 0 -1.7832 1.4480 1.2813 H 0 0 0 0 0 0 1.9343 0.7320 -0.7915 H 0 0 0 0 0 0 1.6263 2.3871 -0.3216 H 0 0 0 0 0 0 -1.8484 1.3208 -1.2385 H 0 0 0 0 0 0 -0.7731 2.7004 -1.2596 H 0 0 0 0 0 0 -0.3891 -1.0220 -2.3031 H 0 0 0 0 0 0 0.7493 -0.9707 -4.8239 H 0 0 0 0 0 0 0.2618 2.9559 -3.5007 H 0 0 0 0 0 0 5.5188 0.5525 5.0436 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03795626 > 11_R_14_13_10_12 > 11.8559 > 0.000121884 > 1 > 11_R_14_13_10_12 > 11_R_14_13_10_12 > ZINC03795626-252 $$$$ ZINC03795626 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2291 0.9226 2.4662 C 0 0 0 0 0 0 3.5291 1.1922 1.2758 C 0 0 0 0 0 0 2.1199 1.2494 1.2780 C 0 0 0 0 0 0 1.4101 1.0511 2.4874 C 0 0 0 0 0 0 2.1229 0.7814 3.6739 C 0 0 0 0 0 0 3.5320 0.7097 3.6733 C 0 0 0 0 0 0 4.2813 0.4040 4.9411 C 0 0 0 0 0 0 3.6273 0.2148 5.9908 O 0 0 0 0 0 0 -0.1082 1.0890 2.5437 C 0 0 0 0 0 0 -0.7606 1.6588 1.2748 C 0 0 0 0 0 0 -0.0888 1.1139 0.0051 C 0 0 2 0 0 0 -0.1214 0.0249 0.0755 H 0 0 0 0 0 0 1.3972 1.5244 -0.0231 C 0 0 0 0 0 0 -0.8440 1.5255 -1.2730 C 0 0 0 0 0 0 -0.1898 1.0163 -2.4848 N 0 0 0 0 0 0 -0.1502 -0.2864 -2.9152 C 0 0 0 0 0 0 0.6027 -0.2986 -4.0621 C 0 0 0 0 0 0 0.5022 1.7986 -3.3260 C 0 0 0 0 0 0 5.3090 0.8709 2.4720 H 0 0 0 0 0 0 4.0905 1.3485 0.3679 H 0 0 0 0 0 0 1.6011 0.6161 4.6066 H 0 0 0 0 0 0 -0.4508 0.0668 2.7092 H 0 0 0 0 0 0 -0.4207 1.6631 3.4174 H 0 0 0 0 0 0 -0.6674 2.7458 1.2911 H 0 0 0 0 0 0 -1.8287 1.4393 1.2878 H 0 0 0 0 0 0 1.9288 0.9996 -0.8169 H 0 0 0 0 0 0 1.4915 2.5925 -0.2226 H 0 0 0 0 0 0 -1.8647 1.1400 -1.2560 H 0 0 0 0 0 0 -0.9175 2.6124 -1.3413 H 0 0 0 0 0 0 -0.6338 -1.0928 -2.3746 H 0 0 0 0 0 0 0.8906 -1.1187 -4.7098 H 0 0 0 0 0 0 0.6560 2.8622 -3.2299 H 0 0 0 0 0 0 5.5302 0.3435 4.8955 O 0 5 0 0 0 0 0.9887 0.9992 -4.2854 N 0 3 0 0 0 0 1.5762 1.3073 -5.0542 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 34 1 0 0 0 18 32 1 0 0 0 18 34 2 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03795626 > 11_R_14_13_10_12 > 15.635 > 8.98432e-05 > 1 > 11_R_14_13_10_12 > 11_R_14_13_10_12 > ZINC03795626-253 $$$$ ZINC03798712 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8748 4.7329 1.4326 C 0 0 0 0 0 0 2.3747 4.3737 0.0268 C 0 0 0 0 0 0 1.2033 3.4975 0.0710 N 0 0 0 0 0 0 -0.0282 4.1536 0.0130 C 0 0 0 0 0 0 -1.2476 3.5850 -0.0981 C 0 0 0 0 0 0 -1.2851 2.1038 -0.1617 C 0 0 0 0 0 0 -2.3051 1.4398 -0.3702 O 0 0 0 0 0 0 0.0257 1.4053 0.0128 C 0 0 0 0 0 0 1.2443 2.1313 0.1307 C 0 0 0 0 0 0 2.4512 1.3891 0.3011 C 0 0 0 0 0 0 2.4527 -0.0262 0.3529 C 0 0 0 0 0 0 1.2264 -0.7112 0.2277 C 0 0 0 0 0 0 0.0300 -0.0040 0.0606 C 0 0 0 0 0 0 1.1845 -2.0653 0.2771 F 0 0 0 0 0 0 3.7136 -0.7754 0.5356 C 0 0 0 0 0 0 4.6022 -0.4839 1.5920 C 0 0 0 0 0 0 5.7893 -1.2228 1.7230 C 0 0 0 0 0 0 6.1339 -2.2185 0.8862 N 0 0 0 0 0 0 5.2907 -2.5070 -0.1219 C 0 0 0 0 0 0 4.0850 -1.8198 -0.3372 C 0 0 0 0 0 0 3.6495 2.0149 0.4181 F 0 0 0 0 0 0 -2.5281 4.5015 -0.0901 C 0 0 0 0 0 0 -3.5666 4.0515 0.4408 O 0 0 0 0 0 0 2.0993 5.2545 1.9945 H 0 0 0 0 0 0 3.1560 3.8483 2.0025 H 0 0 0 0 0 0 3.7440 5.3874 1.3784 H 0 0 0 0 0 0 3.1668 3.9389 -0.5809 H 0 0 0 0 0 0 2.1182 5.2953 -0.4987 H 0 0 0 0 0 0 0.0323 5.2315 0.0927 H 0 0 0 0 0 0 -0.8958 -0.5552 -0.0268 H 0 0 0 0 0 0 4.3807 0.3063 2.2946 H 0 0 0 0 0 0 6.4811 -1.0085 2.5242 H 0 0 0 0 0 0 5.5868 -3.3109 -0.7796 H 0 0 0 0 0 0 3.4471 -2.0995 -1.1629 H 0 0 0 0 0 0 -2.3640 5.6664 -0.5251 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03798712 > 1.34799 > 6.88471e-05 > 1 > ZINC03798712-254 $$$$ ZINC03807899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1599 9.7617 -1.4129 C 0 0 0 0 0 0 4.4987 8.4003 -1.5400 C 0 0 0 0 0 0 3.4879 7.4192 -1.5374 C 0 0 0 0 0 0 2.1353 7.7971 -1.4092 C 0 0 0 0 0 0 1.7988 9.1603 -1.2791 C 0 0 0 0 0 0 2.8097 10.1412 -1.2818 C 0 0 0 0 0 0 1.0470 6.7412 -1.4003 C 0 0 0 0 0 0 0.7708 6.2184 0.0175 C 0 0 0 0 0 0 -0.2710 5.1947 0.0099 N 0 0 0 0 0 0 -0.0105 3.8181 0.0189 C 0 0 0 0 0 0 -1.2457 3.2060 0.0317 C 0 0 0 0 0 0 -1.3655 1.8093 0.0207 C 0 0 0 0 0 0 -0.1506 1.0902 0.0236 C 0 0 0 0 0 0 1.0716 1.8009 0.0199 C 0 0 0 0 0 0 1.1639 3.1515 0.0250 N 0 0 0 0 0 0 -2.2216 4.2151 0.0180 N 0 0 0 0 0 0 -1.6064 5.4121 0.0238 C 0 0 0 0 0 0 -2.1392 6.5218 0.1016 O 0 0 0 0 0 0 -3.6667 3.9898 -0.0383 C 0 0 0 0 0 0 -4.0487 3.3157 -1.3497 C 0 0 0 0 0 0 -3.8537 3.9643 -2.3986 O 0 0 0 0 0 0 4.9346 10.5141 -1.4147 H 0 0 0 0 0 0 5.5332 8.1064 -1.6387 H 0 0 0 0 0 0 3.7503 6.3749 -1.6313 H 0 0 0 0 0 0 0.7634 9.4534 -1.1751 H 0 0 0 0 0 0 2.5464 11.1839 -1.1823 H 0 0 0 0 0 0 1.3409 5.9181 -2.0536 H 0 0 0 0 0 0 0.1366 7.1618 -1.8316 H 0 0 0 0 0 0 0.4629 7.0395 0.6666 H 0 0 0 0 0 0 1.6819 5.8051 0.4509 H 0 0 0 0 0 0 -2.3262 1.3146 0.0087 H 0 0 0 0 0 0 -0.1625 0.0113 0.0101 H 0 0 0 0 0 0 2.0085 1.2638 0.0157 H 0 0 0 0 0 0 -3.9793 3.3694 0.8008 H 0 0 0 0 0 0 -4.2171 4.9285 0.0343 H 0 0 0 0 0 0 -4.4418 2.1319 -1.2757 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03807899 > -30.0683 > 0.000119439 > 1 > ZINC03807899-255 $$$$ ZINC03812868 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6590 -3.4542 1.2054 C 0 0 0 0 0 0 4.0096 -3.1409 -0.1540 C 0 0 1 0 0 0 3.2693 -3.9134 -0.3618 H 0 0 0 0 0 0 3.3069 -1.7774 -0.1328 C 0 0 0 0 0 0 4.0596 -0.5759 -0.0883 C 0 0 0 0 0 0 3.4150 0.6766 -0.0406 C 0 0 0 0 0 0 2.0132 0.6960 -0.0309 C 0 0 0 0 0 0 1.2269 -0.4763 -0.0619 C 0 0 0 0 0 0 1.8897 -1.7193 -0.1067 C 0 0 0 0 0 0 -0.1118 -0.1324 -0.0312 N 0 0 0 0 0 0 -0.0816 1.2089 0.0037 C 0 0 0 0 0 0 1.1633 1.7838 0.0129 O 0 0 0 0 0 0 -1.2404 2.1039 0.0402 C 0 0 0 0 0 0 -2.5466 1.5649 0.0333 C 0 0 0 0 0 0 -3.6714 2.4138 0.0686 C 0 0 0 0 0 0 -3.4987 3.8096 0.1109 C 0 0 0 0 0 0 -2.2021 4.3566 0.1173 C 0 0 0 0 0 0 -1.0769 3.5080 0.0819 C 0 0 0 0 0 0 -4.5781 4.6255 0.1458 F 0 0 0 0 0 0 5.0472 -3.2215 -1.2973 C 0 0 0 0 0 0 4.6618 -3.7118 -2.3813 O 0 0 0 0 0 0 5.1713 -4.4158 1.1731 H 0 0 0 0 0 0 5.3986 -2.6983 1.4702 H 0 0 0 0 0 0 3.9123 -3.4912 1.9964 H 0 0 0 0 0 0 5.1424 -0.6358 -0.1138 H 0 0 0 0 0 0 3.9859 1.5900 -0.0242 H 0 0 0 0 0 0 1.3118 -2.6282 -0.1401 H 0 0 0 0 0 0 -2.6830 0.4930 -0.0002 H 0 0 0 0 0 0 -4.6669 1.9958 0.0628 H 0 0 0 0 0 0 -2.0732 5.4282 0.1488 H 0 0 0 0 0 0 -0.0864 3.9396 0.0863 H 0 0 0 0 0 0 6.2114 -2.8222 -1.0604 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03812868 > 2_S_20_4_1_3 > 21.0368 > 0.000119388 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC03812868-256 $$$$ ZINC03818387 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.6061 6.9327 -0.8956 C 0 0 0 0 0 0 1.7514 5.7378 -0.5895 C 0 0 0 0 0 0 2.1576 4.3954 -0.7044 C 0 0 0 0 0 0 1.1029 3.5762 -0.3705 C 0 0 0 0 0 0 0.8957 2.1670 -0.3465 C 0 0 0 0 0 0 -0.3175 1.6567 0.0475 C 0 0 0 0 0 0 -1.3668 2.5243 0.4165 C 0 0 0 0 0 0 -1.1889 3.8864 0.3808 C 0 0 0 0 0 0 0.0167 4.4240 0.0050 N 0 0 0 0 0 0 0.4583 5.7558 -0.1236 C 0 0 0 0 0 0 -0.3935 6.9113 0.1768 C 0 0 0 0 0 0 -0.4191 7.8686 -0.5977 O 0 0 0 0 0 0 -1.1805 6.9001 1.4394 C 0 0 0 0 0 0 -0.7052 6.2408 2.5974 C 0 0 0 0 0 0 -1.4917 6.2011 3.7658 C 0 0 0 0 0 0 -2.7564 6.8267 3.8022 C 0 0 0 0 0 0 -3.2140 7.5126 2.6563 C 0 0 0 0 0 0 -2.4311 7.5545 1.4848 C 0 0 0 0 0 0 -3.6049 6.7605 5.0438 C 0 0 0 0 0 0 -4.7243 7.3199 5.0360 O 0 0 0 0 0 0 3.4001 4.0480 -1.1273 O 0 0 0 0 0 0 3.9868 2.8839 -0.5669 C 0 0 0 0 0 0 2.6721 7.6019 -0.0377 H 0 0 0 0 0 0 3.6221 6.6429 -1.1636 H 0 0 0 0 0 0 2.1975 7.5034 -1.7297 H 0 0 0 0 0 0 1.6929 1.5009 -0.6452 H 0 0 0 0 0 0 -0.4686 0.5812 0.0731 H 0 0 0 0 0 0 -2.3248 2.1210 0.7344 H 0 0 0 0 0 0 -1.9857 4.5679 0.6609 H 0 0 0 0 0 0 0.2571 5.7505 2.5986 H 0 0 0 0 0 0 -1.1388 5.6857 4.6484 H 0 0 0 0 0 0 -4.1783 8.0004 2.6902 H 0 0 0 0 0 0 -2.8036 8.0793 0.6168 H 0 0 0 0 0 0 5.0700 3.0037 -0.5553 H 0 0 0 0 0 0 3.6676 2.7047 0.4613 H 0 0 0 0 0 0 3.7661 2.0078 -1.1757 H 0 0 0 0 0 0 -3.1656 6.1387 6.0372 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03818387 > 28.6011 > 5.74692e-05 > 1 > ZINC03818387-257 $$$$ ZINC03830272 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6571 -3.4563 1.2014 C 0 0 0 0 0 0 4.0088 -3.1405 -0.1579 C 0 0 1 0 0 0 3.2688 -3.9127 -0.3679 H 0 0 0 0 0 0 3.3060 -1.7772 -0.1350 C 0 0 0 0 0 0 4.0586 -0.5757 -0.0876 C 0 0 0 0 0 0 3.4138 0.6767 -0.0383 C 0 0 0 0 0 0 2.0121 0.6960 -0.0299 C 0 0 0 0 0 0 1.2258 -0.4763 -0.0638 C 0 0 0 0 0 0 1.8888 -1.7191 -0.1101 C 0 0 0 0 0 0 -0.1129 -0.1325 -0.0337 N 0 0 0 0 0 0 -0.0828 1.2088 0.0036 C 0 0 0 0 0 0 1.1621 1.7836 0.0150 O 0 0 0 0 0 0 -1.2416 2.1036 0.0405 C 0 0 0 0 0 0 -2.5477 1.5646 0.0313 C 0 0 0 0 0 0 -3.6727 2.4129 0.0670 C 0 0 0 0 0 0 -3.5002 3.8092 0.1119 C 0 0 0 0 0 0 -2.2032 4.3562 0.1206 C 0 0 0 0 0 0 -1.0782 3.5075 0.0849 C 0 0 0 0 0 0 -4.8759 4.8487 0.1567 Cl 0 0 0 0 0 0 5.0474 -3.2190 -1.3005 C 0 0 0 0 0 0 4.6630 -3.7075 -2.3858 O 0 0 0 0 0 0 5.3963 -2.7008 1.4682 H 0 0 0 0 0 0 3.9096 -3.4947 1.9917 H 0 0 0 0 0 0 5.1694 -4.4178 1.1679 H 0 0 0 0 0 0 5.1414 -0.6355 -0.1122 H 0 0 0 0 0 0 3.9848 1.5901 -0.0197 H 0 0 0 0 0 0 1.3109 -2.6280 -0.1457 H 0 0 0 0 0 0 -2.6836 0.4926 -0.0042 H 0 0 0 0 0 0 -4.6671 1.9918 0.0592 H 0 0 0 0 0 0 -2.0711 5.4276 0.1541 H 0 0 0 0 0 0 -0.0876 3.9388 0.0910 H 0 0 0 0 0 0 6.2114 -2.8201 -1.0619 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03830272 > 2_S_20_4_1_3 > 21.4752 > 0.000125825 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC03830272-258 $$$$ ZINC03832876 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9109 1.0628 0.0528 C 0 0 0 0 0 0 -0.4675 0.7572 -0.2859 C 0 0 0 0 0 0 0.5711 1.2634 0.5121 C 0 0 0 0 0 0 1.9194 0.9616 0.2235 C 0 0 0 0 0 0 2.2433 0.1454 -0.9042 C 0 0 0 0 0 0 1.1785 -0.3860 -1.6925 C 0 0 0 0 0 0 -0.1598 -0.0685 -1.3789 C 0 0 0 0 0 0 1.4038 -1.3312 -2.8626 C 0 0 0 0 0 0 3.9860 -0.2365 -1.3314 S 0 0 0 0 0 0 4.1269 -0.5149 -2.7697 O 0 0 0 0 0 0 4.9090 0.7324 -0.7164 O 0 0 0 0 0 0 4.2673 -1.7405 -0.5369 N 0 0 0 0 0 0 4.4020 -1.9406 0.7872 C 0 0 0 0 0 0 5.4965 -1.3496 1.4574 C 0 0 0 0 0 0 5.6717 -1.5209 2.8424 C 0 0 0 0 0 0 4.7546 -2.2967 3.5719 C 0 0 0 0 0 0 3.6714 -2.9054 2.9098 C 0 0 0 0 0 0 3.4787 -2.7488 1.5174 C 0 0 0 0 0 0 2.3026 -3.4460 0.8665 C 0 0 0 0 0 0 2.1734 -3.3697 -0.3786 O 0 0 0 0 0 0 2.9632 1.5211 1.1756 C 0 0 0 0 0 0 -2.3135 0.2797 0.6959 H 0 0 0 0 0 0 -1.9978 2.0164 0.5736 H 0 0 0 0 0 0 -2.5188 1.1126 -0.8507 H 0 0 0 0 0 0 0.3277 1.8741 1.3687 H 0 0 0 0 0 0 -0.9609 -0.4866 -1.9704 H 0 0 0 0 0 0 1.7577 -0.7859 -3.7370 H 0 0 0 0 0 0 2.1290 -2.1053 -2.6129 H 0 0 0 0 0 0 0.4850 -1.8492 -3.1360 H 0 0 0 0 0 0 3.4998 -2.3797 -0.8043 H 0 0 0 0 0 0 6.2062 -0.7537 0.9024 H 0 0 0 0 0 0 6.5095 -1.0572 3.3400 H 0 0 0 0 0 0 4.8799 -2.4351 4.6353 H 0 0 0 0 0 0 2.9715 -3.5106 3.4685 H 0 0 0 0 0 0 3.5453 2.3055 0.6924 H 0 0 0 0 0 0 2.5045 1.9512 2.0654 H 0 0 0 0 0 0 3.6355 0.7356 1.5170 H 0 0 0 0 0 0 1.4971 -4.0807 1.5832 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03832876 > 23.1467 > 0.000131929 > 1 > ZINC03832876-259 $$$$ ZINC03841575 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2249 -3.5411 0.2137 C 0 0 0 0 0 0 -1.3038 -2.0305 -0.0572 C 0 0 0 0 0 0 -2.1923 -1.3338 0.8711 N 0 0 0 0 0 0 -3.5299 -1.4436 1.0167 C 0 0 0 0 0 0 -4.0160 -0.7103 2.0253 N 0 0 0 0 0 0 -2.9519 0.0282 2.4905 N 0 0 0 0 0 0 -1.9133 -0.3327 1.7312 C 0 0 0 0 0 0 -0.3221 0.4024 1.8936 S 0 0 0 0 0 0 -0.5300 1.6479 0.5782 C 0 0 0 0 0 0 -0.8607 1.1336 -0.8207 C 0 0 0 0 0 0 -2.0689 1.0173 -1.1202 O 0 0 0 0 0 0 -4.3913 -2.2778 0.1882 C 0 0 0 0 0 0 -4.4404 -2.0699 -1.2065 C 0 0 0 0 0 0 -5.2673 -2.8761 -2.0135 C 0 0 0 0 0 0 -6.0522 -3.8879 -1.4268 C 0 0 0 0 0 0 -6.0138 -4.0907 -0.0331 C 0 0 0 0 0 0 -5.1865 -3.2845 0.7745 C 0 0 0 0 0 0 -7.0648 -4.8779 -2.4124 Cl 0 0 0 0 0 0 -0.8839 -3.7385 1.2301 H 0 0 0 0 0 0 -2.1903 -4.0275 0.0777 H 0 0 0 0 0 0 -0.5200 -4.0125 -0.4711 H 0 0 0 0 0 0 -1.6373 -1.8310 -1.0757 H 0 0 0 0 0 0 -0.3031 -1.6043 0.0078 H 0 0 0 0 0 0 -1.3220 2.3332 0.8792 H 0 0 0 0 0 0 0.3834 2.2371 0.5138 H 0 0 0 0 0 0 -3.8447 -1.2799 -1.6492 H 0 0 0 0 0 0 -5.2994 -2.7118 -3.0804 H 0 0 0 0 0 0 -6.6211 -4.8621 0.4158 H 0 0 0 0 0 0 -5.1568 -3.4304 1.8446 H 0 0 0 0 0 0 0.0967 0.7683 -1.5341 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03841575 > -8.93511 > 0.000110553 > 1 > ZINC03841575-260 $$$$ ZINC03848071 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.7846 -7.6004 -0.1607 C 0 0 0 0 0 0 -2.4004 -7.3835 0.0681 O 0 0 0 0 0 0 -1.9380 -6.0854 0.0418 C 0 0 0 0 0 0 -0.5575 -5.8928 0.2450 C 0 0 0 0 0 0 0.0006 -4.5993 0.2330 C 0 0 0 0 0 0 -0.8150 -3.4676 0.0178 C 0 0 0 0 0 0 -2.1981 -3.6576 -0.1849 C 0 0 0 0 0 0 -2.7579 -4.9503 -0.1748 C 0 0 0 0 0 0 -0.2499 -2.1119 0.0086 C 0 0 0 0 0 0 -0.9177 -0.9134 0.0120 C 0 0 0 0 0 0 0.0460 0.0766 -0.0316 N 0 0 0 0 0 0 0.0685 1.4454 -0.0422 C 0 0 0 0 0 0 1.3422 1.9582 -0.0889 C 0 0 0 0 0 0 2.4863 0.6333 -0.1097 S 0 0 0 0 0 0 1.2455 -0.6084 -0.0510 C 0 0 0 0 0 0 1.1335 -1.9077 -0.0125 N 0 0 0 0 0 0 -1.1502 2.3367 0.0111 C 0 0 0 0 0 0 -2.0845 2.0147 -1.1565 C 0 0 0 0 0 0 -1.7730 2.4674 -2.2782 O 0 0 0 0 0 0 -4.0863 -7.2427 -1.1461 H 0 0 0 0 0 0 -3.9929 -8.6694 -0.1201 H 0 0 0 0 0 0 -4.3950 -7.1162 0.6028 H 0 0 0 0 0 0 0.0816 -6.7468 0.4104 H 0 0 0 0 0 0 1.0617 -4.4739 0.3900 H 0 0 0 0 0 0 -2.8371 -2.8035 -0.3584 H 0 0 0 0 0 0 -3.8203 -5.0374 -0.3385 H 0 0 0 0 0 0 -1.9645 -0.6397 0.0039 H 0 0 0 0 0 0 1.6612 2.9874 -0.1350 H 0 0 0 0 0 0 -1.6922 2.1946 0.9456 H 0 0 0 0 0 0 -0.8840 3.3912 -0.0468 H 0 0 0 0 0 0 -3.0941 1.3235 -0.8971 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03848071 > -6.2903 > 8.74585e-05 > 1 > ZINC03848071-261 $$$$ ZINC03848071 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7220 -7.6647 -0.2595 C 0 0 0 0 0 0 -2.3864 -7.3988 0.1446 O 0 0 0 0 0 0 -1.9412 -6.0967 0.0968 C 0 0 0 0 0 0 -0.6173 -5.8608 0.5154 C 0 0 0 0 0 0 -0.0740 -4.5616 0.5000 C 0 0 0 0 0 0 -0.8543 -3.4697 0.0611 C 0 0 0 0 0 0 -2.1822 -3.6995 -0.3541 C 0 0 0 0 0 0 -2.7236 -4.9996 -0.3395 C 0 0 0 0 0 0 -0.3139 -2.1102 0.0289 C 0 0 0 0 0 0 -0.9477 -0.8834 0.1750 C 0 0 0 0 0 0 0.0127 0.1182 -0.0025 N 0 0 0 0 0 0 0.0951 1.4801 -0.0264 C 0 0 0 0 0 0 1.3603 1.9334 -0.3250 C 0 0 0 0 0 0 2.4352 0.5594 -0.5578 S 0 0 0 0 0 0 1.1467 -0.5822 -0.2482 C 0 0 0 0 0 0 -1.0748 2.4061 0.1807 C 0 0 0 0 0 0 -2.0745 2.1128 -0.9332 C 0 0 0 0 0 0 -1.8186 2.6064 -2.0496 O 0 0 0 0 0 0 -3.8839 -7.3954 -1.3041 H 0 0 0 0 0 0 -3.9226 -8.7314 -0.1600 H 0 0 0 0 0 0 -4.4413 -7.1349 0.3665 H 0 0 0 0 0 0 -0.0172 -6.6917 0.8573 H 0 0 0 0 0 0 0.9377 -4.4186 0.8467 H 0 0 0 0 0 0 -2.7957 -2.8770 -0.6971 H 0 0 0 0 0 0 -3.7435 -5.1265 -0.6701 H 0 0 0 0 0 0 -1.9873 -0.6025 0.3301 H 0 0 0 0 0 0 1.6919 2.9513 -0.4696 H 0 0 0 0 0 0 -1.5510 2.2419 1.1473 H 0 0 0 0 0 0 -0.7899 3.4568 0.1305 H 0 0 0 0 0 0 -2.9763 1.2888 -0.6659 O 0 5 0 0 0 0 1.0319 -1.9034 -0.2389 N 0 3 0 0 0 0 1.7312 -2.6002 -0.4515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03848071 > -26.3504 > 0.000121487 > 1 > ZINC03848071-262 $$$$ ZINC03848073 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.5984 -1.7813 0.1429 C 0 0 0 0 0 0 -7.5512 -1.4812 1.0536 O 0 0 0 0 0 0 -6.3759 -0.9747 0.5481 C 0 0 0 0 0 0 -6.1378 -0.7303 -0.8305 C 0 0 0 0 0 0 -4.9015 -0.2079 -1.2683 C 0 0 0 0 0 0 -3.8793 0.0809 -0.3428 C 0 0 0 0 0 0 -4.1326 -0.1693 1.0356 C 0 0 0 0 0 0 -5.3601 -0.6893 1.4820 C 0 0 0 0 0 0 -2.9570 0.2120 1.6572 N 0 0 0 0 0 0 -2.1197 0.6391 0.7009 C 0 0 0 0 0 0 -2.6084 0.5896 -0.5383 N 0 0 0 0 0 0 -2.7111 0.1978 2.6327 H 0 0 0 0 0 0 -0.5195 1.2027 1.1472 S 0 0 0 0 0 0 0.1227 1.6316 -0.4973 C 0 0 0 0 0 0 1.5377 2.1596 -0.3705 C 0 0 0 0 0 0 1.7667 3.5388 -0.1826 C 0 0 0 0 0 0 3.0839 4.0284 -0.0711 C 0 0 0 0 0 0 4.1869 3.1494 -0.1423 C 0 0 0 0 0 0 3.9497 1.7689 -0.3222 C 0 0 0 0 0 0 2.6342 1.2746 -0.4342 C 0 0 0 0 0 0 5.5933 3.6755 -0.0271 C 0 0 0 0 0 0 6.5458 2.8659 -0.0955 O 0 0 0 0 0 0 -8.2949 -2.5438 -0.5757 H 0 0 0 0 0 0 -9.4540 -2.1705 0.6945 H 0 0 0 0 0 0 -8.9287 -0.8898 -0.3919 H 0 0 0 0 0 0 -6.8903 -0.9357 -1.5766 H 0 0 0 0 0 0 -4.7211 -0.0224 -2.3153 H 0 0 0 0 0 0 -5.5340 -0.8725 2.5305 H 0 0 0 0 0 0 0.1085 0.7518 -1.1414 H 0 0 0 0 0 0 -0.5169 2.3839 -0.9600 H 0 0 0 0 0 0 0.9384 4.2281 -0.1216 H 0 0 0 0 0 0 3.2669 5.0841 0.0711 H 0 0 0 0 0 0 4.7947 1.0969 -0.3721 H 0 0 0 0 0 0 2.4760 0.2153 -0.5676 H 0 0 0 0 0 0 5.7643 4.9056 0.1312 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03848073 > -19.9644 > 9.85652e-05 > 1 > ZINC03848073-263 $$$$ ZINC03848073 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.0176 -2.7767 0.5136 C 0 0 0 0 0 0 -6.0164 -1.3972 0.1695 O 0 0 0 0 0 0 -4.8060 -0.7498 0.0705 C 0 0 0 0 0 0 -3.5517 -1.3738 0.2989 C 0 0 0 0 0 0 -2.3391 -0.6650 0.1833 C 0 0 0 0 0 0 -2.4273 0.6766 -0.1642 C 0 0 0 0 0 0 -3.6643 1.3073 -0.3898 C 0 0 0 0 0 0 -4.8683 0.6167 -0.2809 C 0 0 0 0 0 0 -2.0335 2.8377 -0.6773 C 0 0 0 0 0 0 -1.4550 1.6476 -0.3625 N 0 0 0 0 0 0 -0.4462 1.5053 -0.2638 H 0 0 0 0 0 0 -1.2615 4.3960 -1.0704 S 0 0 0 0 0 0 0.3779 4.6101 -0.2728 C 0 0 0 0 0 0 0.9928 3.2571 -0.0230 C 0 0 0 0 0 0 0.9294 2.6926 1.2680 C 0 0 0 0 0 0 1.1353 1.3106 1.4275 C 0 0 0 0 0 0 1.4113 0.5011 0.3046 C 0 0 0 0 0 0 1.6533 1.1062 -0.9475 C 0 0 0 0 0 0 1.4472 2.4875 -1.1141 C 0 0 0 0 0 0 1.3058 -0.9910 0.4116 C 0 0 0 0 0 0 1.4921 -1.6699 -0.6173 O 0 0 0 0 0 0 -5.5791 -2.9437 1.4985 H 0 0 0 0 0 0 -7.0452 -3.1386 0.5467 H 0 0 0 0 0 0 -5.4832 -3.3742 -0.2265 H 0 0 0 0 0 0 -3.4777 -2.4179 0.5708 H 0 0 0 0 0 0 -1.3922 -1.1675 0.3657 H 0 0 0 0 0 0 -5.8299 1.0767 -0.4508 H 0 0 0 0 0 0 1.0269 5.2113 -0.9108 H 0 0 0 0 0 0 0.2566 5.1503 0.6669 H 0 0 0 0 0 0 0.6140 3.2785 2.1199 H 0 0 0 0 0 0 0.9882 0.8429 2.3927 H 0 0 0 0 0 0 1.9024 0.4825 -1.7968 H 0 0 0 0 0 0 1.5288 2.9198 -2.1020 H 0 0 0 0 0 0 0.8320 -1.4627 1.4663 O 0 5 0 0 0 0 -3.3789 2.6367 -0.7105 N 0 3 0 0 0 0 -4.0381 3.3657 -0.9427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 35 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03848073 > -52.4002 > 0.000152311 > 1 > ZINC03848073-264 $$$$ ZINC03848166 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4109 3.4458 -1.1075 C 0 0 0 0 0 0 -1.9716 3.1524 -0.7185 C 0 0 0 0 0 0 -1.0570 4.2291 -0.6643 C 0 0 0 0 0 0 0.2803 4.0195 -0.2786 C 0 0 0 0 0 0 0.7190 2.7287 0.0646 C 0 0 0 0 0 0 -0.1806 1.6468 0.0131 C 0 0 0 0 0 0 -1.5200 1.8464 -0.3840 C 0 0 0 0 0 0 -2.5788 0.3801 -0.4085 S 0 0 0 0 0 0 -3.7227 0.5623 -1.3156 O 0 0 0 0 0 0 -1.7322 -0.8193 -0.5303 O 0 0 0 0 0 0 -3.2215 0.3541 1.1855 N 0 0 0 0 0 0 -2.5141 0.1855 2.3181 C 0 0 0 0 0 0 -1.8786 -1.0555 2.5441 C 0 0 0 0 0 0 -1.1193 -1.2744 3.7077 C 0 0 0 0 0 0 -0.9923 -0.2505 4.6624 C 0 0 0 0 0 0 -1.6293 0.9869 4.4499 C 0 0 0 0 0 0 -2.3986 1.2271 3.2877 C 0 0 0 0 0 0 -3.0550 2.5810 3.1203 C 0 0 0 0 0 0 -3.7766 2.7765 2.1134 O 0 0 0 0 0 0 1.1482 5.0585 -0.2458 F 0 0 0 0 0 0 -3.6210 3.0786 -2.1117 H 0 0 0 0 0 0 -4.1071 2.9740 -0.4138 H 0 0 0 0 0 0 -3.6183 4.5153 -1.0834 H 0 0 0 0 0 0 -1.3812 5.2306 -0.9035 H 0 0 0 0 0 0 1.7411 2.5726 0.3737 H 0 0 0 0 0 0 0.1468 0.6557 0.2899 H 0 0 0 0 0 0 -3.6961 1.2618 1.3283 H 0 0 0 0 0 0 -1.9745 -1.8475 1.8157 H 0 0 0 0 0 0 -0.6379 -2.2274 3.8648 H 0 0 0 0 0 0 -0.4121 -0.4085 5.5592 H 0 0 0 0 0 0 -1.5346 1.7735 5.1852 H 0 0 0 0 0 0 -2.8538 3.4675 3.9788 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03848166 > 8.0177 > 0.000108431 > 1 > ZINC03848166-265 $$$$ ZINC03848987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.4942 6.1375 -0.0596 C 0 0 0 0 0 0 0.6053 5.1345 -0.0098 C 0 0 0 0 0 0 1.9713 5.2336 -0.0049 C 0 0 0 0 0 0 2.4368 3.8882 0.0666 C 0 0 0 0 0 0 1.3410 3.0719 0.0891 C 0 0 0 0 0 0 0.2094 3.8327 0.0416 O 0 0 0 0 0 0 1.2573 1.5946 0.1524 C 0 0 0 0 0 0 2.3283 0.9460 0.1913 O 0 0 0 0 0 0 2.8083 6.4834 -0.0571 C 0 0 0 0 0 0 2.9611 7.1868 1.6104 S 0 0 0 0 0 0 4.1128 8.4654 1.2748 C 0 0 0 0 0 0 4.8002 9.0143 2.2867 N 0 0 0 0 0 0 4.7003 8.7126 3.2408 H 0 0 0 0 0 0 5.6185 9.9882 1.7472 C 0 0 0 0 0 0 6.5582 10.8889 2.2797 C 0 0 0 0 0 0 7.2282 11.7690 1.4058 C 0 0 0 0 0 0 6.9538 11.7396 0.0214 C 0 0 0 0 0 0 6.0079 10.8307 -0.5010 C 0 0 0 0 0 0 5.3250 9.9397 0.3529 C 0 0 0 0 0 0 4.3713 8.9775 0.0718 N 0 0 0 0 0 0 -1.4034 5.7343 0.3867 H 0 0 0 0 0 0 -0.2202 7.0392 0.4872 H 0 0 0 0 0 0 -0.7151 6.4121 -1.0904 H 0 0 0 0 0 0 3.4519 3.5229 0.0973 H 0 0 0 0 0 0 3.7968 6.2427 -0.4492 H 0 0 0 0 0 0 2.3521 7.2100 -0.7297 H 0 0 0 0 0 0 6.7656 10.9066 3.3388 H 0 0 0 0 0 0 7.9558 12.4684 1.7953 H 0 0 0 0 0 0 7.4717 12.4160 -0.6446 H 0 0 0 0 0 0 5.7947 10.8017 -1.5582 H 0 0 0 0 0 0 0.1338 1.0431 0.1626 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M CHG 1 31 -1 M END > ZINC03848987 > -7.1141 > 0.000100947 > 1 > ZINC03848987-266 $$$$ ZINC03848987 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0953 7.4317 -0.7501 C 0 0 0 0 0 0 1.0430 6.4270 -0.1916 C 0 0 0 0 0 0 1.3446 6.0022 1.0767 C 0 0 0 0 0 0 2.2807 4.9513 0.9062 C 0 0 0 0 0 0 2.7450 5.0828 -0.3656 C 0 0 0 0 0 0 1.9081 5.8749 -1.0905 O 0 0 0 0 0 0 4.0967 4.7446 -0.8320 C 0 0 0 0 0 0 4.9514 4.6747 0.0873 O 0 0 0 0 0 0 0.9415 6.5742 2.4004 C 0 0 0 0 0 0 2.4686 6.9506 3.3462 S 0 0 0 0 0 0 3.6800 7.6431 2.2436 C 0 0 0 0 0 0 3.9542 8.9742 2.1619 N 0 0 0 0 0 0 3.4850 9.6666 2.7252 H 0 0 0 0 0 0 4.9310 9.1903 1.1894 C 0 0 0 0 0 0 5.5285 10.3552 0.7109 C 0 0 0 0 0 0 6.4725 10.1979 -0.3303 C 0 0 0 0 0 0 6.7882 8.9253 -0.8550 C 0 0 0 0 0 0 6.1855 7.7554 -0.3492 C 0 0 0 0 0 0 5.2686 7.9234 0.6791 C 0 0 0 0 0 0 -0.8223 7.4721 -0.1640 H 0 0 0 0 0 0 0.5449 8.4241 -0.7590 H 0 0 0 0 0 0 -0.1739 7.1760 -1.7756 H 0 0 0 0 0 0 2.7867 4.3858 1.6757 H 0 0 0 0 0 0 0.3631 7.4860 2.2520 H 0 0 0 0 0 0 0.3223 5.8633 2.9480 H 0 0 0 0 0 0 5.2867 11.3373 1.0897 H 0 0 0 0 0 0 6.9583 11.0694 -0.7502 H 0 0 0 0 0 0 7.4976 8.8352 -1.6682 H 0 0 0 0 0 0 6.3928 6.7687 -0.7602 H 0 0 0 0 0 0 4.3881 4.7800 -2.0412 O 0 5 0 0 0 0 4.5182 6.9982 1.3843 N 0 3 0 0 0 0 4.5477 5.9882 1.1470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 31 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03848987 > -46.012 > 0.000145138 > 1 > ZINC03848987-267 $$$$ ZINC03849564 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0302 3.5848 -0.0034 C 0 0 0 0 0 0 1.1055 2.0745 -0.0017 C 0 0 0 0 0 0 2.3699 1.4284 0.0120 C 0 0 0 0 0 0 2.4419 0.0555 0.0135 C 0 0 0 0 0 0 1.2823 -0.6539 0.0018 N 0 0 0 0 0 0 0.9972 -2.0064 -0.0004 C 0 0 0 0 0 0 -0.3669 -2.1129 -0.0149 C 0 0 0 0 0 0 -0.9583 -0.8537 -0.0217 N 0 0 0 0 0 0 0.0433 0.0240 -0.0117 C 0 0 0 0 0 0 -0.0187 1.3655 -0.0130 N 0 0 0 0 0 0 -1.1890 -3.3687 -0.0229 C 0 0 0 0 0 0 -0.3491 -4.5168 -0.0259 O 0 0 0 0 0 0 -0.9411 -5.7613 -0.0316 C 0 0 0 0 0 0 -2.3413 -5.9832 -0.0359 C 0 0 0 0 0 0 -2.8538 -7.2965 -0.0413 C 0 0 0 0 0 0 -1.9870 -8.4100 -0.0425 C 0 0 0 0 0 0 -0.5939 -8.1871 -0.0383 C 0 0 0 0 0 0 -0.0785 -6.8758 -0.0329 C 0 0 0 0 0 0 -2.5386 -9.8109 -0.0482 C 0 0 0 0 0 0 -1.7364 -10.7717 -0.0491 O 0 0 0 0 0 0 3.7566 -0.7001 0.0277 C 0 0 0 0 0 0 1.5103 3.9891 0.8874 H 0 0 0 0 0 0 1.5291 3.9881 -0.8842 H 0 0 0 0 0 0 -0.0068 3.9228 -0.0146 H 0 0 0 0 0 0 3.2803 2.0197 0.0212 H 0 0 0 0 0 0 1.7677 -2.7606 0.0079 H 0 0 0 0 0 0 -1.8353 -3.3877 0.8559 H 0 0 0 0 0 0 -1.8307 -3.3799 -0.9052 H 0 0 0 0 0 0 -3.0501 -5.1708 -0.0353 H 0 0 0 0 0 0 -3.9209 -7.4678 -0.0446 H 0 0 0 0 0 0 0.0716 -9.0386 -0.0393 H 0 0 0 0 0 0 0.9902 -6.7278 -0.0297 H 0 0 0 0 0 0 3.8356 -1.3352 -0.8552 H 0 0 0 0 0 0 4.6078 -0.0198 0.0362 H 0 0 0 0 0 0 3.8171 -1.3341 0.9128 H 0 0 0 0 0 0 -3.7804 -9.9665 -0.0518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03849564 > -9.17248 > 0.000107338 > 1 > ZINC03849564-268 $$$$ ZINC03849564 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.2185 3.4643 -0.7075 C 0 0 0 0 0 0 1.1912 1.9926 -0.3546 C 0 0 0 0 0 0 2.3809 1.3310 0.0513 C 0 0 0 0 0 0 2.3428 -0.0077 0.3675 C 0 0 0 0 0 0 1.1247 -0.6352 0.2706 N 0 0 0 0 0 0 0.8386 -1.9592 0.5266 C 0 0 0 0 0 0 -0.5168 -2.0615 0.2560 C 0 0 0 0 0 0 0.0477 0.0190 -0.1138 C 0 0 0 0 0 0 0.0441 1.3144 -0.4263 N 0 0 0 0 0 0 -1.2788 -3.3453 0.3533 C 0 0 0 0 0 0 -0.5818 -4.3461 -0.3639 O 0 0 0 0 0 0 -1.0557 -5.6369 -0.2995 C 0 0 0 0 0 0 -2.2544 -6.0148 0.3568 C 0 0 0 0 0 0 -2.6509 -7.3651 0.3857 C 0 0 0 0 0 0 -1.8674 -8.3587 -0.2367 C 0 0 0 0 0 0 -0.6810 -7.9799 -0.8983 C 0 0 0 0 0 0 -0.2807 -6.6304 -0.9299 C 0 0 0 0 0 0 -2.2916 -9.8005 -0.1931 C 0 0 0 0 0 0 -1.5666 -10.6519 -0.7527 O 0 0 0 0 0 0 3.5699 -0.7898 0.8046 C 0 0 0 0 0 0 1.5555 4.0561 0.1438 H 0 0 0 0 0 0 1.8940 3.6445 -1.5441 H 0 0 0 0 0 0 0.2268 3.8182 -0.9929 H 0 0 0 0 0 0 3.3175 1.8818 0.1079 H 0 0 0 0 0 0 1.5506 -2.7154 0.8340 H 0 0 0 0 0 0 -1.3804 -3.6329 1.4013 H 0 0 0 0 0 0 -2.2822 -3.2273 -0.0590 H 0 0 0 0 0 0 -2.8962 -5.3035 0.8502 H 0 0 0 0 0 0 -3.5618 -7.6606 0.8880 H 0 0 0 0 0 0 -0.0841 -8.7432 -1.3780 H 0 0 0 0 0 0 0.6323 -6.3662 -1.4407 H 0 0 0 0 0 0 3.7696 -1.6089 0.1123 H 0 0 0 0 0 0 4.4561 -0.1553 0.8348 H 0 0 0 0 0 0 3.4245 -1.2081 1.8015 H 0 0 0 0 0 0 -3.3510 -10.0899 0.4055 O 0 5 0 0 0 0 -0.9884 -0.8021 -0.1388 N 0 3 0 0 0 0 -1.9292 -0.5629 -0.4231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 10 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 36 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03849564 > -19.1726 > 0.000120426 > 1 > ZINC03849564-269 $$$$ ZINC03849593 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6319 0.9375 5.2792 C 0 0 0 0 0 0 2.3883 0.7581 3.8439 N 0 0 0 0 0 0 2.9149 1.5795 2.9114 C 0 0 0 0 0 0 3.6742 2.5069 3.2042 O 0 0 0 0 0 0 2.5315 1.1886 1.5476 C 0 0 0 0 0 0 2.8365 1.8517 0.4122 C 0 0 0 0 0 0 3.5509 3.0785 0.2151 C 0 0 0 0 0 0 4.8907 3.3446 0.1536 C 0 0 0 0 0 0 5.0476 4.7279 -0.1401 C 0 0 0 0 0 0 3.7983 5.2675 -0.2655 C 0 0 0 0 0 0 2.8681 4.2646 -0.0531 N 0 0 0 0 0 0 1.4628 4.4360 -0.0980 C 0 0 0 0 0 0 0.8445 5.0693 -1.1970 C 0 0 0 0 0 0 -0.5626 5.1540 -1.2585 C 0 0 0 0 0 0 -1.3510 4.5767 -0.2400 C 0 0 0 0 0 0 -0.7363 3.9392 0.8592 C 0 0 0 0 0 0 0.6666 3.9284 0.9449 C 0 0 0 0 0 0 -1.5435 3.2295 1.9073 C 0 0 0 0 0 0 -0.9345 2.4992 2.7244 O 0 0 0 0 0 0 1.5299 -0.2556 1.6238 S 0 0 0 0 0 0 1.6667 -0.2502 3.3513 C 0 0 0 0 0 0 1.1999 -1.1686 4.0294 O 0 0 0 0 0 0 1.8644 0.4563 5.8877 H 0 0 0 0 0 0 3.5997 0.5181 5.5528 H 0 0 0 0 0 0 2.6292 1.9957 5.5458 H 0 0 0 0 0 0 2.4429 1.4332 -0.5015 H 0 0 0 0 0 0 5.6748 2.6190 0.3103 H 0 0 0 0 0 0 5.9758 5.2696 -0.2457 H 0 0 0 0 0 0 3.4766 6.2771 -0.4747 H 0 0 0 0 0 0 1.4452 5.4689 -1.9995 H 0 0 0 0 0 0 -1.0426 5.6308 -2.0994 H 0 0 0 0 0 0 -2.4307 4.5951 -0.2955 H 0 0 0 0 0 0 1.1235 3.4764 1.8099 H 0 0 0 0 0 0 -2.7866 3.3621 1.8997 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 34 -1 M END > ZINC03849593 > 1.47807 > 7.19054e-05 > 1 > ZINC03849593-270 $$$$ ZINC03849613 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.6548 4.5932 -0.5807 C 0 0 0 0 0 0 0.5616 3.5461 -0.5686 C 0 0 0 0 0 0 0.8622 2.2102 -0.2395 C 0 0 0 0 0 0 -0.1655 1.2492 -0.2058 C 0 0 0 0 0 0 -1.4966 1.6103 -0.5014 C 0 0 0 0 0 0 -1.8075 2.9579 -0.8264 C 0 0 0 0 0 0 -0.7679 3.9137 -0.8591 C 0 0 0 0 0 0 -3.2239 3.4223 -1.1199 C 0 0 0 0 0 0 -2.7307 0.2923 -0.4085 S 0 0 0 0 0 0 -3.8890 0.5870 -1.2667 O 0 0 0 0 0 0 -2.0522 -1.0107 -0.5218 O 0 0 0 0 0 0 -3.2866 0.4054 1.2172 N 0 0 0 0 0 0 -2.5347 0.2760 2.3271 C 0 0 0 0 0 0 -1.8738 -0.9503 2.5643 C 0 0 0 0 0 0 -1.0664 -1.1267 3.7024 C 0 0 0 0 0 0 -0.9160 -0.0750 4.6223 C 0 0 0 0 0 0 -1.5802 1.1464 4.4018 C 0 0 0 0 0 0 -2.3988 1.3441 3.2654 C 0 0 0 0 0 0 -3.0871 2.6822 3.0953 C 0 0 0 0 0 0 -3.8603 2.8408 2.1210 O 0 0 0 0 0 0 1.4816 5.3228 -1.3720 H 0 0 0 0 0 0 1.6744 5.1192 0.3743 H 0 0 0 0 0 0 2.6323 4.1396 -0.7449 H 0 0 0 0 0 0 1.8728 1.9181 0.0040 H 0 0 0 0 0 0 0.0568 0.2276 0.0638 H 0 0 0 0 0 0 -0.9988 4.9439 -1.0875 H 0 0 0 0 0 0 -3.5365 3.0949 -2.1110 H 0 0 0 0 0 0 -3.9282 3.0261 -0.3894 H 0 0 0 0 0 0 -3.3028 4.5081 -1.0758 H 0 0 0 0 0 0 -3.7549 1.3198 1.3328 H 0 0 0 0 0 0 -1.9887 -1.7675 1.8677 H 0 0 0 0 0 0 -0.5671 -2.0691 3.8670 H 0 0 0 0 0 0 -0.2990 -0.1999 5.4994 H 0 0 0 0 0 0 -1.4695 1.9536 5.1122 H 0 0 0 0 0 0 -2.8668 3.5916 3.9257 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03849613 > 11.114 > 0.000110736 > 1 > ZINC03849613-271 $$$$ ZINC03849631 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1826 -0.4802 -4.8809 C 0 0 0 0 0 0 -3.2789 0.9108 -4.2885 C 0 0 0 0 0 0 -3.6180 1.0638 -2.9278 C 0 0 0 0 0 0 -3.6470 2.3464 -2.3505 C 0 0 0 0 0 0 -3.3601 3.4865 -3.1265 C 0 0 0 0 0 0 -3.0484 3.3368 -4.4934 C 0 0 0 0 0 0 -3.0062 2.0527 -5.0734 C 0 0 0 0 0 0 -2.7021 1.9251 -6.3873 F 0 0 0 0 0 0 -4.0113 2.5200 -0.6046 S 0 0 0 0 0 0 -5.1510 1.6594 -0.2538 O 0 0 0 0 0 0 -4.0070 3.9478 -0.2425 O 0 0 0 0 0 0 -2.6288 1.8222 0.1403 N 0 0 0 0 0 0 -1.3487 2.1635 -0.0952 C 0 0 0 0 0 0 -0.9229 3.4698 0.2323 C 0 0 0 0 0 0 0.4021 3.8760 -0.0085 C 0 0 0 0 0 0 1.3171 2.9743 -0.5789 C 0 0 0 0 0 0 0.9030 1.6682 -0.9027 C 0 0 0 0 0 0 -0.4234 1.2381 -0.6670 C 0 0 0 0 0 0 -0.8041 -0.1779 -1.0470 C 0 0 0 0 0 0 -1.9632 -0.5798 -0.7853 O 0 0 0 0 0 0 -4.1558 -0.8077 -5.2449 H 0 0 0 0 0 0 -2.4727 -0.5059 -5.7077 H 0 0 0 0 0 0 -2.8360 -1.1890 -4.1263 H 0 0 0 0 0 0 -3.8143 0.2013 -2.3052 H 0 0 0 0 0 0 -3.3746 4.4629 -2.6661 H 0 0 0 0 0 0 -2.8274 4.2030 -5.0979 H 0 0 0 0 0 0 -2.6593 0.8048 -0.0397 H 0 0 0 0 0 0 -1.6193 4.1669 0.6751 H 0 0 0 0 0 0 0.7129 4.8776 0.2465 H 0 0 0 0 0 0 2.3363 3.2763 -0.7679 H 0 0 0 0 0 0 1.6069 0.9741 -1.3404 H 0 0 0 0 0 0 0.0346 -0.9008 -1.6281 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03849631 > -3.66554 > 0.000136164 > 1 > ZINC03849631-272 $$$$ ZINC03850368 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2550 7.9262 1.2442 C 0 0 0 0 0 0 1.6127 6.8449 0.4005 C 0 0 0 0 0 0 0.4290 7.1127 -0.3154 C 0 0 0 0 0 0 -0.1624 6.1018 -1.0956 C 0 0 0 0 0 0 0.4236 4.8229 -1.1581 C 0 0 0 0 0 0 1.6093 4.5405 -0.4434 C 0 0 0 0 0 0 2.1946 5.5619 0.3347 C 0 0 0 0 0 0 2.2492 3.2135 -0.4519 C 0 0 0 0 0 0 1.6628 2.0000 -0.5456 C 0 0 0 0 0 0 2.4163 0.7548 -0.5753 C 0 0 0 0 0 0 3.6432 0.6947 -0.4524 O 0 0 0 0 0 0 1.6077 -0.3189 -0.7098 N 0 0 0 0 0 0 0.2669 -0.1104 -0.6346 C 0 0 0 0 0 0 -0.9976 -1.2045 -0.5348 S 0 0 0 0 0 0 -0.0413 1.5941 -0.5637 S 0 0 0 0 0 0 2.1826 -1.6696 -0.8604 C 0 0 0 0 0 0 2.3291 -2.0093 -2.3436 C 0 0 0 0 0 0 1.8794 -1.1881 -3.1763 O 0 0 0 0 0 0 1.9052 7.8556 2.2742 H 0 0 0 0 0 0 3.3407 7.8246 1.2414 H 0 0 0 0 0 0 2.0091 8.9176 0.8631 H 0 0 0 0 0 0 -0.0280 8.0906 -0.2724 H 0 0 0 0 0 0 -1.0654 6.3057 -1.6520 H 0 0 0 0 0 0 -0.0350 4.0699 -1.7808 H 0 0 0 0 0 0 3.0976 5.3541 0.8908 H 0 0 0 0 0 0 3.3309 3.2359 -0.4350 H 0 0 0 0 0 0 3.1695 -1.7435 -0.4033 H 0 0 0 0 0 0 1.5878 -2.4453 -0.3808 H 0 0 0 0 0 0 2.8828 -3.0937 -2.6139 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03850368 > -40.9517 > 8.89219e-05 > 1 > ZINC03850368-273 $$$$ ZINC03850525 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0621 0.8161 0.0332 C 0 0 0 0 0 0 -0.7916 1.3473 1.2473 C 0 0 0 0 0 0 -2.1920 1.3321 1.2985 C 0 0 0 0 0 0 -2.8444 1.8441 2.4353 C 0 0 0 0 0 0 -2.0483 2.3408 3.4957 C 0 0 0 0 0 0 -2.6226 2.8682 4.6785 C 0 0 0 0 0 0 -1.8012 3.3509 5.7121 C 0 0 0 0 0 0 -0.4034 3.3145 5.5736 C 0 0 0 0 0 0 0.1709 2.7935 4.3987 C 0 0 0 0 0 0 -0.6328 2.3034 3.3490 C 0 0 0 0 0 0 -0.0244 1.8144 2.2501 N 0 0 0 0 0 0 -2.6250 4.0932 7.3981 Br 0 0 0 0 0 0 -4.1937 1.8365 2.4981 N 0 0 0 0 0 0 -4.9046 2.0809 1.3030 N 0 0 0 0 0 0 -6.2350 2.4443 1.2794 C 0 0 0 0 0 0 -7.1000 2.2722 2.2941 C 0 0 0 0 0 0 -6.5902 3.1192 -0.0957 C 0 0 0 0 0 0 -5.6161 3.2602 -0.8751 O 0 0 0 0 0 0 -0.0365 -0.2729 0.0594 H 0 0 0 0 0 0 0.9629 1.1858 -0.0052 H 0 0 0 0 0 0 -0.5693 1.1282 -0.8800 H 0 0 0 0 0 0 -2.7691 0.9333 0.4750 H 0 0 0 0 0 0 -3.6921 2.9135 4.8066 H 0 0 0 0 0 0 0.2229 3.6880 6.3697 H 0 0 0 0 0 0 1.2424 2.7641 4.2832 H 0 0 0 0 0 0 -4.6149 2.2390 3.3198 H 0 0 0 0 0 0 -4.4465 2.4657 0.4692 H 0 0 0 0 0 0 -8.1217 2.6060 2.1807 H 0 0 0 0 0 0 -6.8162 1.8052 3.2218 H 0 0 0 0 0 0 -7.7773 3.4693 -0.2630 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03850525 > -37.4704 > 0.000155478 > 1 > ZINC03850525-274 $$$$ ZINC03850894 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1327 -0.3824 2.5954 C 0 0 0 0 0 0 -0.5897 -0.8279 1.1967 C 0 0 0 0 0 0 0.0543 -0.0153 0.0386 C 0 0 1 0 0 0 1.1082 -0.2907 0.0678 H 0 0 0 0 0 0 -0.3523 -0.4866 -1.3685 C 0 0 0 0 0 0 -0.3323 0.3731 -2.2790 O 0 0 0 0 0 0 -0.1090 1.4653 0.1466 N 0 0 0 0 0 0 1.0033 2.2386 0.1907 C 0 0 0 0 0 0 2.1558 1.8104 0.3175 O 0 0 0 0 0 0 0.7006 3.6566 0.1193 C 0 0 0 0 0 0 1.6645 4.6036 0.0832 C 0 0 0 0 0 0 1.5267 6.0678 0.0481 C 0 0 0 0 0 0 2.6491 6.8435 -0.3030 C 0 0 0 0 0 0 2.5275 8.2418 -0.3629 C 0 0 0 0 0 0 1.2840 8.8232 -0.0697 C 0 0 0 0 0 0 0.2168 7.9748 0.2667 C 0 0 0 0 0 0 0.3346 6.6358 0.3259 N 0 0 0 0 0 0 -1.0376 3.8278 0.0780 S 0 0 0 0 0 0 -1.3118 2.1175 0.1313 C 0 0 0 0 0 0 -2.8934 1.5695 0.2184 S 0 0 0 0 0 0 -0.4708 0.6286 2.8210 H 0 0 0 0 0 0 -0.5362 -1.0449 3.3607 H 0 0 0 0 0 0 0.9547 -0.4012 2.6738 H 0 0 0 0 0 0 -1.6752 -0.8394 1.1318 H 0 0 0 0 0 0 -0.3070 -1.8735 1.0644 H 0 0 0 0 0 0 2.6875 4.2558 0.1145 H 0 0 0 0 0 0 3.5926 6.3704 -0.5331 H 0 0 0 0 0 0 3.3738 8.8563 -0.6322 H 0 0 0 0 0 0 1.1451 9.8929 -0.1060 H 0 0 0 0 0 0 -0.7568 8.3819 0.4961 H 0 0 0 0 0 0 -0.6463 -1.6912 -1.5139 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC03850894 > 3_S_7_5_2_4 > -66.5287 > 9.26896e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC03850894-275 $$$$ ZINC03850970 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.6417 3.3984 0.6351 C 0 0 0 0 0 0 2.2921 3.8138 0.3108 N 0 0 0 0 0 0 1.8756 5.1333 0.1749 C 0 0 0 0 0 0 0.5414 5.1574 -0.1387 C 0 0 0 0 0 0 0.0964 3.7968 -0.2147 C 0 0 0 0 0 0 1.2180 2.9658 0.0777 C 0 0 0 0 0 0 1.1133 1.5616 0.0929 C 0 0 0 0 0 0 -0.1229 0.9513 -0.1900 C 0 0 0 0 0 0 -1.2445 1.7493 -0.4862 C 0 0 0 0 0 0 -1.1334 3.1553 -0.4989 C 0 0 0 0 0 0 -0.3409 6.3153 -0.3915 C 0 0 0 0 0 0 -0.1056 7.5817 -0.8110 C 0 0 0 0 0 0 1.1561 8.2066 -1.2493 C 0 0 0 0 0 0 2.2640 7.6682 -1.2323 O 0 0 0 0 0 0 0.9749 9.4845 -1.6414 N 0 0 0 0 0 0 -0.2547 9.9606 -1.4654 C 0 0 0 0 0 0 -0.6017 11.1358 -1.6051 O 0 0 0 0 0 0 -1.3916 8.7784 -0.9229 S 0 0 0 0 0 0 2.0647 10.3139 -2.1735 C 0 0 0 0 0 0 2.1307 10.1771 -3.6954 C 0 0 0 0 0 0 1.2616 9.4721 -4.2603 O 0 0 0 0 0 0 4.0184 2.7381 -0.1466 H 0 0 0 0 0 0 4.2994 4.2652 0.7090 H 0 0 0 0 0 0 3.6437 2.8667 1.5867 H 0 0 0 0 0 0 2.5768 5.9418 0.3223 H 0 0 0 0 0 0 1.9820 0.9622 0.3147 H 0 0 0 0 0 0 -0.2100 -0.1260 -0.1856 H 0 0 0 0 0 0 -2.1932 1.2826 -0.7113 H 0 0 0 0 0 0 -1.9958 3.7588 -0.7363 H 0 0 0 0 0 0 -1.3699 6.1110 -0.1384 H 0 0 0 0 0 0 1.9264 11.3673 -1.9298 H 0 0 0 0 0 0 3.0307 10.0263 -1.7584 H 0 0 0 0 0 0 3.0563 10.7881 -4.2670 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03850970 > -29.3124 > 0.000120782 > 1 > ZINC03850970-276 $$$$ ZINC03850979 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6624 3.4739 -5.4331 C 0 0 0 0 0 0 -5.1529 3.5575 -4.0102 C 0 0 0 0 0 0 -4.7006 2.3993 -3.3452 C 0 0 0 0 0 0 -4.2189 2.4856 -2.0241 C 0 0 0 0 0 0 -4.1881 3.7288 -1.3570 C 0 0 0 0 0 0 -4.6480 4.8828 -2.0219 C 0 0 0 0 0 0 -5.1260 4.7992 -3.3431 C 0 0 0 0 0 0 -3.6664 3.8306 0.0666 C 0 0 0 0 0 0 -2.2393 4.1296 0.0967 N 0 0 0 0 0 0 -1.2401 3.1669 0.0621 C 0 0 0 0 0 0 -1.2469 1.7559 0.0401 C 0 0 0 0 0 0 -0.0236 1.0568 -0.0032 C 0 0 0 0 0 0 1.1942 1.7676 -0.0249 C 0 0 0 0 0 0 1.1924 3.1784 -0.0020 C 0 0 0 0 0 0 -0.0220 3.8969 0.0425 C 0 0 0 0 0 0 -0.2370 5.2447 0.0739 N 0 0 0 0 0 0 -1.5783 5.3307 0.1306 C 0 0 0 0 0 0 -2.4092 6.9628 0.1739 S 0 0 0 0 0 0 -2.5310 7.3001 -1.2537 O 0 0 0 0 0 0 -3.6853 6.7229 0.8663 O 0 0 0 0 0 0 -6.7463 3.3597 -5.4369 H 0 0 0 0 0 0 -5.4086 4.3796 -5.9846 H 0 0 0 0 0 0 -5.2215 2.6258 -5.9570 H 0 0 0 0 0 0 -4.7142 1.4428 -3.8456 H 0 0 0 0 0 0 -3.8684 1.5948 -1.5274 H 0 0 0 0 0 0 -4.6223 5.8426 -1.5220 H 0 0 0 0 0 0 -5.4599 5.7004 -3.8363 H 0 0 0 0 0 0 -3.8267 2.8776 0.5696 H 0 0 0 0 0 0 -4.2504 4.5347 0.6480 H 0 0 0 0 0 0 -2.1819 1.2210 0.0563 H 0 0 0 0 0 0 -0.0182 -0.0243 -0.0217 H 0 0 0 0 0 0 2.1328 1.2330 -0.0598 H 0 0 0 0 0 0 2.1141 3.7383 -0.0184 H 0 0 0 0 0 0 -1.4638 7.7956 0.9359 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03850979 > 46.4839 > 8.45487e-05 > 1 > ZINC03850979-277 $$$$ ZINC03850979 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.4216 2.9461 -5.4415 C 0 0 0 0 0 0 -4.9854 3.2122 -4.0158 C 0 0 0 0 0 0 -5.1901 2.2383 -3.0168 C 0 0 0 0 0 0 -4.7976 2.4946 -1.6886 C 0 0 0 0 0 0 -4.1918 3.7236 -1.3528 C 0 0 0 0 0 0 -4.0013 4.7021 -2.3500 C 0 0 0 0 0 0 -4.3942 4.4466 -3.6775 C 0 0 0 0 0 0 -3.7551 4.0042 0.0744 C 0 0 0 0 0 0 -2.3228 4.3171 0.1518 N 0 0 0 0 0 0 -1.3440 3.3698 -0.1489 C 0 0 0 0 0 0 -1.4218 2.0422 -0.5601 C 0 0 0 0 0 0 -0.2028 1.3677 -0.7871 C 0 0 0 0 0 0 1.0404 2.0106 -0.5977 C 0 0 0 0 0 0 1.1170 3.3572 -0.1760 C 0 0 0 0 0 0 -0.0916 4.0146 0.0391 C 0 0 0 0 0 0 -1.6989 5.4714 0.5022 C 0 0 0 0 0 0 -2.3444 7.0708 1.0055 S 0 0 0 0 0 0 -3.0679 7.4799 -0.2041 O 0 0 0 0 0 0 -3.1395 6.6999 2.1823 O 0 0 0 0 0 0 -6.4402 3.3037 -5.5936 H 0 0 0 0 0 0 -4.7691 3.4584 -6.1491 H 0 0 0 0 0 0 -5.3936 1.8800 -5.6674 H 0 0 0 0 0 0 -5.6608 1.2976 -3.2631 H 0 0 0 0 0 0 -4.9738 1.7484 -0.9281 H 0 0 0 0 0 0 -3.5651 5.6588 -2.0923 H 0 0 0 0 0 0 -4.2498 5.2105 -4.4280 H 0 0 0 0 0 0 -3.9614 3.1601 0.7334 H 0 0 0 0 0 0 -4.3171 4.8578 0.4602 H 0 0 0 0 0 0 -2.3754 1.5594 -0.7175 H 0 0 0 0 0 0 -0.2281 0.3366 -1.1185 H 0 0 0 0 0 0 1.9538 1.4587 -0.7837 H 0 0 0 0 0 0 2.0670 3.8525 -0.0326 H 0 0 0 0 0 0 -1.0436 7.7212 1.2539 O 0 5 0 0 0 0 -0.3711 5.3114 0.4449 N 0 3 0 0 0 0 0.1509 6.1480 0.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 34 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03850979 > -26.1269 > 7.91827e-05 > 1 > ZINC03850979-278 $$$$ ZINC03851214 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.2849 4.9669 -0.5218 C 0 0 0 0 0 0 5.1436 3.4649 -0.3964 C 0 0 0 0 0 0 6.2704 2.6329 -0.4761 C 0 0 0 0 0 0 6.1230 1.2377 -0.3680 C 0 0 0 0 0 0 4.8413 0.6546 -0.1729 C 0 0 0 0 0 0 3.6985 1.4950 -0.0759 C 0 0 0 0 0 0 3.8716 2.8974 -0.2034 C 0 0 0 0 0 0 2.4301 0.8678 0.1273 C 0 0 0 0 0 0 2.3961 -0.5414 0.1802 C 0 0 0 0 0 0 3.5702 -1.2891 0.0652 C 0 0 0 0 0 0 4.7657 -0.6944 -0.0953 N 0 0 0 0 0 0 3.5869 -2.7688 0.1184 C 0 0 0 0 0 0 4.7071 -3.4800 0.5996 C 0 0 0 0 0 0 4.6828 -4.8872 0.6416 C 0 0 0 0 0 0 3.5269 -5.5451 0.1956 C 0 0 0 0 0 0 2.4454 -4.8960 -0.2681 N 0 0 0 0 0 0 2.4813 -3.5433 -0.2982 C 0 0 0 0 0 0 1.1091 1.5881 0.2952 C 0 0 0 0 0 0 1.0662 2.7725 0.6922 O 0 0 0 0 0 0 7.3600 0.3590 -0.4691 C 0 0 0 0 0 0 4.5772 5.4720 0.1369 H 0 0 0 0 0 0 6.2892 5.2938 -0.2527 H 0 0 0 0 0 0 5.0797 5.2775 -1.5463 H 0 0 0 0 0 0 7.2475 3.0661 -0.6264 H 0 0 0 0 0 0 3.0250 3.5642 -0.1588 H 0 0 0 0 0 0 1.4318 -1.0077 0.3306 H 0 0 0 0 0 0 5.5837 -2.9487 0.9403 H 0 0 0 0 0 0 5.5307 -5.4450 1.0077 H 0 0 0 0 0 0 3.4696 -6.6235 0.2111 H 0 0 0 0 0 0 1.5913 -3.0686 -0.6841 H 0 0 0 0 0 0 7.2602 -0.3298 -1.3086 H 0 0 0 0 0 0 8.2662 0.9462 -0.6137 H 0 0 0 0 0 0 7.4745 -0.2296 0.4415 H 0 0 0 0 0 0 0.0608 0.9399 0.0696 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03851214 > -43.9419 > 0.000117633 > 1 > ZINC03851214-279 $$$$ ZINC03851387 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.8886 7.7856 1.1463 C 0 0 0 0 0 0 -1.9344 7.5132 0.1794 N 0 0 0 0 0 0 -2.9508 8.4016 -0.1410 C 0 0 0 0 0 0 -3.7600 7.8095 -1.0644 C 0 0 0 0 0 0 -3.2299 6.5236 -1.3426 C 0 0 0 0 0 0 -2.1135 6.3465 -0.5687 C 0 0 0 0 0 0 -1.2297 5.1824 -0.4433 C 0 0 0 0 0 0 0.0987 5.3054 -0.3308 N 0 0 0 0 0 0 0.5280 4.0018 -0.2279 C 0 0 0 0 0 0 1.8323 3.4778 -0.1002 C 0 0 0 0 0 0 2.0381 2.0846 -0.0027 C 0 0 0 0 0 0 0.9399 1.1989 -0.0299 C 0 0 0 0 0 0 -0.3707 1.7032 -0.1546 C 0 0 0 0 0 0 -0.5656 3.0949 -0.2527 C 0 0 0 0 0 0 -1.6876 3.9035 -0.3757 N 0 0 0 0 0 0 -3.0703 3.4565 -0.4217 C 0 0 0 0 0 0 -5.2035 8.5512 -1.7432 S 0 0 0 0 0 0 -5.5906 9.5270 -0.7117 O 0 0 0 0 0 0 -4.7125 9.1336 -3.0008 O 0 0 0 0 0 0 0.0598 7.9273 0.6276 H 0 0 0 0 0 0 -1.1221 8.6889 1.7099 H 0 0 0 0 0 0 -0.7984 6.9510 1.8415 H 0 0 0 0 0 0 -3.0532 9.3803 0.3029 H 0 0 0 0 0 0 -3.6568 5.8168 -2.0362 H 0 0 0 0 0 0 2.6648 4.1632 -0.0823 H 0 0 0 0 0 0 3.0423 1.6954 0.0918 H 0 0 0 0 0 0 1.1042 0.1323 0.0437 H 0 0 0 0 0 0 -1.2184 1.0366 -0.1786 H 0 0 0 0 0 0 -3.4210 3.4519 -1.4541 H 0 0 0 0 0 0 -3.1609 2.4518 -0.0107 H 0 0 0 0 0 0 -3.7015 4.1253 0.1654 H 0 0 0 0 0 0 -6.1126 7.4047 -1.8988 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03851387 > 15.0715 > 0.000104826 > 1 > ZINC03851387-280 $$$$ ZINC03851387 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0452 6.9997 1.8383 C 0 0 0 0 0 0 -2.5089 7.1544 0.4730 N 0 0 0 0 0 0 -3.3363 8.1752 0.0296 C 0 0 0 0 0 0 -3.5325 8.0078 -1.3102 C 0 0 0 0 0 0 -2.8404 6.8418 -1.7167 C 0 0 0 0 0 0 -2.2116 6.3386 -0.6156 C 0 0 0 0 0 0 -1.2948 5.2221 -0.5191 C 0 0 0 0 0 0 0.5196 3.9786 -0.8561 C 0 0 0 0 0 0 1.7598 3.4654 -1.2284 C 0 0 0 0 0 0 2.0431 2.1379 -0.8349 C 0 0 0 0 0 0 1.1115 1.3723 -0.0988 C 0 0 0 0 0 0 -0.1437 1.9014 0.2758 C 0 0 0 0 0 0 -0.4156 3.2086 -0.1163 C 0 0 0 0 0 0 -1.5337 4.0224 0.0690 N 0 0 0 0 0 0 -2.7092 3.5008 0.7769 C 0 0 0 0 0 0 -4.4534 9.0876 -2.3374 S 0 0 0 0 0 0 -4.6353 10.2698 -1.4821 O 0 0 0 0 0 0 -3.5381 9.2546 -3.4768 O 0 0 0 0 0 0 -0.9572 6.9408 1.8596 H 0 0 0 0 0 0 -2.3606 7.8535 2.4396 H 0 0 0 0 0 0 -2.4678 6.0932 2.2713 H 0 0 0 0 0 0 -3.7174 8.9637 0.6634 H 0 0 0 0 0 0 -2.8066 6.4640 -2.7273 H 0 0 0 0 0 0 2.4754 4.0439 -1.7972 H 0 0 0 0 0 0 2.9947 1.6955 -1.1074 H 0 0 0 0 0 0 1.3627 0.3559 0.1812 H 0 0 0 0 0 0 -0.8641 1.3191 0.8331 H 0 0 0 0 0 0 -3.0632 2.5946 0.2835 H 0 0 0 0 0 0 -2.4488 3.2870 1.8141 H 0 0 0 0 0 0 -3.5091 4.2434 0.7552 H 0 0 0 0 0 0 -5.6618 8.2974 -2.6096 O 0 5 0 0 0 0 -0.0689 5.2232 -1.0876 N 0 3 0 0 0 0 0.2783 6.0173 -1.6102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 32 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03851387 > 1.46812 > 0.000122563 > 1 > ZINC03851387-281 $$$$ ZINC03851790 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1428 1.3896 -0.0783 C 0 0 0 0 0 0 -0.7143 1.5780 1.1803 C 0 0 0 0 0 0 -0.0462 1.0723 2.3712 N 0 0 0 0 0 0 0.9924 1.7037 3.0496 C 0 0 0 0 0 0 1.6841 2.9112 2.8436 C 0 0 0 0 0 0 2.7062 3.2709 3.7472 C 0 0 0 0 0 0 3.0306 2.4335 4.8403 C 0 0 0 0 0 0 2.3259 1.2225 5.0258 C 0 0 0 0 0 0 1.3024 0.8403 4.1409 C 0 0 0 0 0 0 0.4836 -0.2753 4.1367 N 0 0 0 0 0 0 -0.2858 -0.0686 3.0696 C 0 0 0 0 0 0 -1.3585 -1.0378 2.6940 C 0 0 0 0 0 0 -0.8827 -1.9808 1.2179 S 0 0 0 0 0 0 -2.1633 -3.2044 1.1895 C 0 0 0 0 0 0 -3.2947 -2.9237 1.8229 N 0 0 0 0 0 0 -4.2532 -3.8591 1.7749 C 0 0 0 0 0 0 -4.0769 -5.0623 1.0832 C 0 0 0 0 0 0 -2.8429 -5.2340 0.4458 C 0 0 0 0 0 0 -1.8880 -4.2972 0.4954 N 0 0 0 0 0 0 4.1157 2.8243 5.8068 C 0 0 0 0 0 0 4.3645 2.0559 6.7626 O 0 0 0 0 0 0 0.3609 0.3363 -0.2555 H 0 0 0 0 0 0 1.0956 1.9127 0.0090 H 0 0 0 0 0 0 -0.3684 1.7762 -0.9597 H 0 0 0 0 0 0 -0.9247 2.6373 1.3331 H 0 0 0 0 0 0 -1.6790 1.0888 1.0542 H 0 0 0 0 0 0 1.4420 3.5534 2.0140 H 0 0 0 0 0 0 3.2648 4.1909 3.6308 H 0 0 0 0 0 0 2.5946 0.6039 5.8686 H 0 0 0 0 0 0 -1.5148 -1.7304 3.5218 H 0 0 0 0 0 0 -2.3000 -0.5142 2.5333 H 0 0 0 0 0 0 -5.1757 -3.6432 2.2934 H 0 0 0 0 0 0 -4.8481 -5.8164 1.0441 H 0 0 0 0 0 0 -2.6221 -6.1317 -0.1126 H 0 0 0 0 0 0 4.7235 3.9017 5.6204 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03851790 > -129.932 > 0.000125114 > 1 > ZINC03851790-282 $$$$ ZINC03851790 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.3506 2.1563 0.1506 C 0 0 0 0 0 0 -0.9598 2.0090 1.5497 C 0 0 0 0 0 0 -0.1186 1.1835 2.4283 N 0 0 0 0 0 0 0.9515 1.7770 3.1089 C 0 0 0 0 0 0 1.4401 3.0817 3.1366 C 0 0 0 0 0 0 2.5657 3.3142 3.9595 C 0 0 0 0 0 0 3.1593 2.2775 4.7097 C 0 0 0 0 0 0 2.6537 0.9631 4.6680 C 0 0 0 0 0 0 1.5504 0.7413 3.8593 C 0 0 0 0 0 0 -0.1905 -0.1463 2.7246 C 0 0 0 0 0 0 -1.1858 -1.1235 2.1932 C 0 0 0 0 0 0 -0.8227 -2.7937 2.8105 S 0 0 0 0 0 0 -2.1123 -3.7392 2.0354 C 0 0 0 0 0 0 -2.9763 -3.0858 1.2728 N 0 0 0 0 0 0 -3.9396 -3.8275 0.7020 C 0 0 0 0 0 0 -4.0220 -5.2090 0.9040 C 0 0 0 0 0 0 -3.0479 -5.7779 1.7323 C 0 0 0 0 0 0 -2.0887 -5.0326 2.2995 N 0 0 0 0 0 0 4.3488 2.5662 5.5679 C 0 0 0 0 0 0 4.8365 1.6135 6.2114 O 0 0 0 0 0 0 -0.2257 1.1871 -0.3332 H 0 0 0 0 0 0 0.6264 2.6392 0.1855 H 0 0 0 0 0 0 -0.9930 2.7621 -0.4896 H 0 0 0 0 0 0 -1.1167 2.9827 2.0164 H 0 0 0 0 0 0 -1.9435 1.5420 1.4824 H 0 0 0 0 0 0 1.0000 3.8835 2.5653 H 0 0 0 0 0 0 3.0161 4.2977 4.0447 H 0 0 0 0 0 0 3.1564 0.2134 5.2661 H 0 0 0 0 0 0 -2.1880 -0.8248 2.5022 H 0 0 0 0 0 0 -1.1531 -1.1158 1.1031 H 0 0 0 0 0 0 -4.6527 -3.3106 0.0767 H 0 0 0 0 0 0 -4.7962 -5.8070 0.4456 H 0 0 0 0 0 0 -3.0383 -6.8375 1.9412 H 0 0 0 0 0 0 4.7817 3.7356 5.5906 O 0 5 0 0 0 0 0.8219 -0.4163 3.5951 N 0 3 0 0 0 0 0.9888 -1.3429 3.9671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03851790 > -174.967 > 0.000108608 > 1 > ZINC03851790-283 $$$$ ZINC03852098 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.3079 -5.4325 -0.3809 C 0 0 0 0 0 0 -4.0327 -4.6252 -0.2547 C 0 0 0 0 0 0 -2.8911 -5.1924 0.3477 C 0 0 0 0 0 0 -1.7063 -4.4399 0.4674 C 0 0 0 0 0 0 -1.6573 -3.1106 -0.0062 C 0 0 0 0 0 0 -2.8000 -2.5474 -0.6153 C 0 0 0 0 0 0 -3.9837 -3.3011 -0.7359 C 0 0 0 0 0 0 -0.4178 -2.3201 0.1029 C 0 0 0 0 0 0 0.8230 -2.8145 0.1520 C 0 0 0 0 0 0 2.0525 -1.5819 0.3614 S 0 0 0 0 0 0 0.7398 -0.2993 0.4275 C 0 0 0 0 0 0 0.7532 0.9845 0.5759 N 0 0 0 0 0 0 1.9554 1.6658 0.7150 C 0 0 0 0 0 0 3.1026 1.2167 0.7748 O 0 0 0 0 0 0 1.7511 3.1756 0.8067 C 0 0 0 0 0 0 1.3266 3.7850 -0.5459 C 0 0 0 0 0 0 1.1132 5.2948 -0.4669 C 0 0 0 0 0 0 1.3469 5.8763 0.6158 O 0 0 0 0 0 0 -0.4668 -0.9548 0.2777 N 0 0 0 0 0 0 -1.3468 -0.4653 0.3083 H 0 0 0 0 0 0 -5.9418 -5.2713 0.4912 H 0 0 0 0 0 0 -5.8661 -5.1402 -1.2708 H 0 0 0 0 0 0 -5.0894 -6.4980 -0.4563 H 0 0 0 0 0 0 -2.9184 -6.2053 0.7223 H 0 0 0 0 0 0 -0.8424 -4.8860 0.9372 H 0 0 0 0 0 0 -2.7740 -1.5404 -1.0055 H 0 0 0 0 0 0 -4.8510 -2.8570 -1.2029 H 0 0 0 0 0 0 1.1035 -3.8532 0.0711 H 0 0 0 0 0 0 0.9997 3.3936 1.5666 H 0 0 0 0 0 0 2.6748 3.6451 1.1478 H 0 0 0 0 0 0 2.0826 3.5916 -1.3058 H 0 0 0 0 0 0 0.3969 3.3373 -0.8955 H 0 0 0 0 0 0 0.7138 5.8480 -1.5131 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 M CHG 1 33 -1 M END > ZINC03852098 > -24.8211 > 5.51974e-05 > 1 > ZINC03852098-284 $$$$ ZINC03852103 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.1299 4.8770 -6.6427 C 0 0 0 0 0 0 -4.3597 3.6821 -7.2240 C 0 0 0 0 0 0 -4.5440 2.4632 -6.4335 N 0 0 0 0 0 0 -5.4441 1.4535 -6.7486 C 0 0 0 0 0 0 -5.4276 0.4019 -5.9290 C 0 0 0 0 0 0 -4.2630 0.5600 -4.6382 S 0 0 0 0 0 0 -3.7783 2.2047 -5.2901 C 0 0 0 0 0 0 -2.8923 3.0275 -4.8279 N 0 0 0 0 0 0 -2.2109 2.6289 -3.6793 C 0 0 0 0 0 0 -1.0002 1.9074 -3.7858 C 0 0 0 0 0 0 -0.3186 1.4925 -2.6233 C 0 0 0 0 0 0 -0.8421 1.8057 -1.3545 C 0 0 0 0 0 0 -2.0339 2.5463 -1.2402 C 0 0 0 0 0 0 -2.7164 2.9617 -2.4020 C 0 0 0 0 0 0 0.0218 1.2682 0.1263 S 0 0 0 0 0 0 -1.0557 1.0929 1.1135 O 0 0 0 0 0 0 0.6854 0.0224 -0.2909 O 0 0 0 0 0 0 -6.3803 1.5995 -7.9354 C 0 0 0 0 0 0 -6.2006 4.6774 -6.6026 H 0 0 0 0 0 0 -4.7943 5.1061 -5.6303 H 0 0 0 0 0 0 -4.9768 5.7691 -7.2495 H 0 0 0 0 0 0 -3.2963 3.9246 -7.2637 H 0 0 0 0 0 0 -4.6511 3.5137 -8.2598 H 0 0 0 0 0 0 -6.0524 -0.4754 -5.9977 H 0 0 0 0 0 0 -0.5949 1.6618 -4.7556 H 0 0 0 0 0 0 0.6028 0.9313 -2.6766 H 0 0 0 0 0 0 -2.4039 2.7784 -0.2523 H 0 0 0 0 0 0 -3.6310 3.5270 -2.3076 H 0 0 0 0 0 0 -5.8724 1.3065 -8.8543 H 0 0 0 0 0 0 -7.2541 0.9598 -7.8106 H 0 0 0 0 0 0 -6.7401 2.6226 -8.0422 H 0 0 0 0 0 0 0.9346 2.3870 0.4051 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 32 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03852103 > 20.829 > 0.000117939 > 1 > ZINC03852103-285 $$$$ ZINC03852351 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.2930 -1.1579 8.4016 C 0 0 0 0 0 0 -3.4783 -0.0148 8.5179 C 0 0 0 0 0 0 -3.1393 0.7281 7.3697 C 0 0 0 0 0 0 -3.6039 0.3285 6.1015 C 0 0 0 0 0 0 -4.4338 -0.8094 5.9897 C 0 0 0 0 0 0 -4.7718 -1.5545 7.1375 C 0 0 0 0 0 0 -4.9155 -1.1916 4.6664 C 0 0 0 0 0 0 -4.4453 -0.5842 3.5653 C 0 0 0 0 0 0 -3.3561 0.4711 3.7120 C 0 0 0 0 0 0 -3.2758 1.0897 5.0019 O 0 0 0 0 0 0 -4.9427 -0.9359 2.2442 C 0 0 0 0 0 0 -6.2070 -0.8554 1.7693 C 0 0 0 0 0 0 -7.4015 -0.3387 2.4378 C 0 0 0 0 0 0 -7.4449 0.0337 3.6119 O 0 0 0 0 0 0 -8.4759 -0.3558 1.6174 N 0 0 0 0 0 0 -8.3377 -0.9568 0.4068 C 0 0 0 0 0 0 -9.4867 -1.3719 -0.7395 S 0 0 0 0 0 0 -6.6742 -1.3750 0.1678 S 0 0 0 0 0 0 -9.7650 0.2109 2.0602 C 0 0 0 0 0 0 -9.8873 1.6589 1.5843 C 0 0 0 0 0 0 -8.9642 2.1177 0.8717 O 0 0 0 0 0 0 -4.5601 -1.7248 9.2813 H 0 0 0 0 0 0 -3.1194 0.2985 9.4871 H 0 0 0 0 0 0 -2.5240 1.6110 7.4568 H 0 0 0 0 0 0 -5.4073 -2.4234 7.0505 H 0 0 0 0 0 0 -5.6945 -1.9369 4.6045 H 0 0 0 0 0 0 -2.3938 0.0112 3.4860 H 0 0 0 0 0 0 -3.5162 1.2531 2.9690 H 0 0 0 0 0 0 -4.2085 -1.3428 1.5658 H 0 0 0 0 0 0 -9.8609 0.2103 3.1461 H 0 0 0 0 0 0 -10.6247 -0.3511 1.6987 H 0 0 0 0 0 0 -10.9157 2.2734 1.9311 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03852351 > -27.0329 > 6.39554e-05 > 1 > ZINC03852351-286 $$$$ ZINC03852929 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6487 2.4168 1.4862 C 0 0 0 0 0 0 -1.7524 1.9072 0.7747 C 0 0 0 0 0 0 -3.0645 2.3573 1.0530 C 0 0 0 0 0 0 -3.2441 3.3342 2.0597 C 0 0 0 0 0 0 -2.1420 3.8463 2.7716 C 0 0 0 0 0 0 -0.8430 3.3872 2.4865 C 0 0 0 0 0 0 -2.3799 5.0403 3.9949 Cl 0 0 0 0 0 0 -4.1269 1.8637 0.3724 N 0 0 0 0 0 0 -4.0586 1.2842 -0.9686 C 0 0 0 0 0 0 -4.2414 -0.2418 -0.9103 C 0 0 0 0 0 0 -5.5093 -0.5994 -0.2405 N 0 0 0 0 0 0 -5.6863 0.0740 1.0609 C 0 0 0 0 0 0 -5.4319 1.5899 0.9696 C 0 0 0 0 0 0 -6.3968 -1.5470 -0.6500 C 0 0 0 0 0 0 -7.2981 -1.9514 0.0880 O 0 0 0 0 0 0 -6.1768 -2.1367 -1.9649 C 0 0 0 0 0 0 -6.3404 -1.4611 -3.1225 C 0 0 0 0 0 0 -6.7437 0.0196 -3.2873 C 0 0 0 0 0 0 -5.8415 0.7637 -3.7239 O 0 0 0 0 0 0 0.3452 2.0592 1.2629 H 0 0 0 0 0 0 -1.5795 1.1527 0.0220 H 0 0 0 0 0 0 -4.2277 3.7177 2.2819 H 0 0 0 0 0 0 0.0004 3.7813 3.0336 H 0 0 0 0 0 0 -4.8510 1.7217 -1.5791 H 0 0 0 0 0 0 -3.1310 1.5435 -1.4778 H 0 0 0 0 0 0 -3.4226 -0.6919 -0.3502 H 0 0 0 0 0 0 -4.1514 -0.6289 -1.9234 H 0 0 0 0 0 0 -4.9982 -0.3779 1.7751 H 0 0 0 0 0 0 -6.6880 -0.0694 1.4689 H 0 0 0 0 0 0 -5.5276 2.0254 1.9629 H 0 0 0 0 0 0 -6.2054 2.0532 0.3535 H 0 0 0 0 0 0 -5.8890 -3.1733 -2.0072 H 0 0 0 0 0 0 -6.1717 -1.9893 -4.0455 H 0 0 0 0 0 0 -7.9076 0.3152 -2.9530 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03852929 > -8.61586 > 0.000119028 > 1 > ZINC03852929-287 $$$$ ZINC03853437 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.6824 -1.1215 -0.2129 C 0 0 0 0 0 0 4.1566 0.2707 -0.2627 C 0 0 0 0 0 0 4.7364 1.5017 -0.3864 C 0 0 0 0 0 0 3.6715 2.4452 -0.3598 C 0 0 0 0 0 0 2.5148 1.7294 -0.2247 C 0 0 0 0 0 0 2.8062 0.3962 -0.1657 O 0 0 0 0 0 0 1.1437 2.1333 -0.1331 C 0 0 0 0 0 0 0.0198 1.4237 0.0990 C 0 0 0 0 0 0 -1.4038 2.0839 0.0842 C 0 0 0 0 0 0 -2.3203 1.3911 -0.4109 O 0 0 0 0 0 0 0.0889 0.0367 0.2892 N 0 0 0 0 0 0 -0.6807 -0.7412 1.0696 C 0 0 0 0 0 0 -1.4176 -0.3492 1.9757 O 0 0 0 0 0 0 -0.4205 -2.2129 0.8956 C 0 0 0 0 0 0 -0.1634 -2.7595 -0.3838 C 0 0 0 0 0 0 0.0720 -4.1406 -0.5356 C 0 0 0 0 0 0 0.0429 -4.9882 0.5886 C 0 0 0 0 0 0 -0.2301 -4.4555 1.8633 C 0 0 0 0 0 0 -0.4660 -3.0745 2.0138 C 0 0 0 0 0 0 4.2849 -1.6505 0.6536 H 0 0 0 0 0 0 4.3922 -1.6731 -1.1070 H 0 0 0 0 0 0 5.7698 -1.1269 -0.1453 H 0 0 0 0 0 0 5.7930 1.7014 -0.4802 H 0 0 0 0 0 0 3.7336 3.5210 -0.4274 H 0 0 0 0 0 0 0.9894 3.1928 -0.2862 H 0 0 0 0 0 0 0.8435 -0.4182 -0.1904 H 0 0 0 0 0 0 -0.1629 -2.1190 -1.2551 H 0 0 0 0 0 0 0.2644 -4.5475 -1.5173 H 0 0 0 0 0 0 0.2182 -6.0473 0.4718 H 0 0 0 0 0 0 -0.2658 -5.1030 2.7268 H 0 0 0 0 0 0 -0.6843 -2.6644 2.9903 H 0 0 0 0 0 0 -1.4369 3.2985 0.3808 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03853437 > -16.8639 > 8.01869e-05 > 1 > ZINC03853437-288 $$$$ ZINC03853592 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0747 -1.6452 1.8437 C 0 0 0 0 0 0 -0.4682 -0.9125 3.0685 C 0 0 0 0 0 0 -1.4191 -1.5544 3.8952 C 0 0 0 0 0 0 -1.9236 -0.9049 5.0317 C 0 0 0 0 0 0 -1.4902 0.3917 5.3491 C 0 0 0 0 0 0 -0.5485 1.0572 4.5304 C 0 0 0 0 0 0 -0.0060 0.3953 3.3913 C 0 0 0 0 0 0 0.9378 0.9739 2.6208 N 0 0 0 0 0 0 1.4012 2.1967 2.9639 C 0 0 0 0 0 0 0.9404 2.9388 4.0673 C 0 0 0 0 0 0 -0.1066 2.3733 4.8418 C 0 0 0 0 0 0 -0.6643 3.0717 5.8590 N 0 0 0 0 0 0 -1.7690 3.8449 5.8523 C 0 0 0 0 0 0 -1.6703 5.1780 6.2975 C 0 0 0 0 0 0 -2.8191 5.9870 6.2818 C 0 0 0 0 0 0 -4.0189 5.4358 5.8070 C 0 0 0 0 0 0 -4.1327 4.1685 5.3690 N 0 0 0 0 0 0 -3.0237 3.4004 5.3815 C 0 0 0 0 0 0 1.6013 4.2635 4.3696 C 0 0 0 0 0 0 1.3975 4.8008 5.4840 O 0 0 0 0 0 0 -1.9749 -3.1568 3.5551 Cl 0 0 0 0 0 0 0.8855 -2.3102 2.1397 H 0 0 0 0 0 0 0.4592 -0.9613 1.0870 H 0 0 0 0 0 0 -0.6996 -2.2364 1.3566 H 0 0 0 0 0 0 -2.6409 -1.4063 5.6653 H 0 0 0 0 0 0 -1.8669 0.8778 6.2367 H 0 0 0 0 0 0 2.1875 2.5862 2.3330 H 0 0 0 0 0 0 0.1112 3.7270 6.0700 H 0 0 0 0 0 0 -0.7305 5.5802 6.6484 H 0 0 0 0 0 0 -2.7685 7.0116 6.6144 H 0 0 0 0 0 0 -4.9184 6.0328 5.7785 H 0 0 0 0 0 0 -3.1593 2.4006 5.0012 H 0 0 0 0 0 0 2.3518 4.7742 3.5112 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03853592 > -25.5147 > 7.82887e-05 > 1 > ZINC03853592-289 $$$$ ZINC03854648 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2307 1.1936 1.1346 C 0 0 0 0 0 0 1.3513 1.8806 0.6331 C 0 0 0 0 0 0 1.1904 3.0501 -0.1408 C 0 0 0 0 0 0 -0.1173 3.5075 -0.4108 C 0 0 0 0 0 0 -1.2572 2.8268 0.0839 C 0 0 0 0 0 0 -1.0678 1.6621 0.8645 C 0 0 0 0 0 0 -2.5756 3.3033 -0.2117 N 0 0 0 0 0 0 -3.5779 2.5346 -0.6666 C 0 0 0 0 0 0 -3.5573 1.3158 -0.8433 O 0 0 0 0 0 0 -4.8449 3.3470 -0.9446 C 0 0 2 0 0 0 -5.6199 2.9618 -0.2813 H 0 0 0 0 0 0 -5.3072 3.1914 -2.4232 C 0 0 0 0 0 0 -4.5844 4.1359 -3.3638 C 0 0 0 0 0 0 -4.2588 5.3725 -2.9685 C 0 0 0 0 0 0 -4.5886 5.8833 -1.5824 C 0 0 0 0 0 0 -4.4259 4.7749 -0.5093 C 0 0 2 0 0 0 -4.9664 5.0662 0.3916 H 0 0 0 0 0 0 -2.9646 4.5836 -0.1032 C 0 0 0 0 0 0 -2.2911 5.5310 0.3032 O 0 0 0 0 0 0 -3.4418 6.5187 -3.9649 Cl 0 0 0 0 0 0 2.3225 3.8062 -0.7141 C 0 0 0 0 0 0 3.5673 3.3940 -1.0353 C 0 0 0 0 0 0 4.1973 1.9843 -0.9565 C 0 0 0 0 0 0 4.1384 1.3036 -2.0018 O 0 0 0 0 0 0 0.3774 0.3007 1.7232 H 0 0 0 0 0 0 2.3369 1.5056 0.8646 H 0 0 0 0 0 0 -0.2352 4.3936 -1.0172 H 0 0 0 0 0 0 -1.9110 1.1111 1.2539 H 0 0 0 0 0 0 -5.1544 2.1674 -2.7697 H 0 0 0 0 0 0 -6.3775 3.3811 -2.5058 H 0 0 0 0 0 0 -4.3629 3.7947 -4.3656 H 0 0 0 0 0 0 -3.9710 6.7520 -1.3461 H 0 0 0 0 0 0 -5.6199 6.2357 -1.5922 H 0 0 0 0 0 0 2.1215 4.8527 -0.8793 H 0 0 0 0 0 0 4.2392 4.1415 -1.4218 H 0 0 0 0 0 0 4.7571 1.6988 0.1238 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03854648 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 29.3901 > 6.44331e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03854648-290 $$$$ ZINC03854749 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.1466 1.4209 0.1073 C 0 0 0 0 0 0 -3.4720 2.7819 0.2384 C 0 0 0 0 0 0 -2.4638 3.7519 0.1035 C 0 0 0 0 0 0 -1.1371 3.3622 -0.1619 C 0 0 0 0 0 0 -0.7827 1.9939 -0.2938 C 0 0 0 0 0 0 -1.8190 1.0318 -0.1568 C 0 0 0 0 0 0 0.5781 1.5968 -0.5955 N 0 0 0 0 0 0 1.6409 2.4531 -0.5899 C 0 0 0 0 0 0 2.6441 2.2536 -1.2813 O 0 0 0 0 0 0 1.4702 3.6550 0.2203 C 0 0 0 0 0 0 2.2763 3.9724 1.2519 C 0 0 0 0 0 0 3.4251 3.0944 1.8023 C 0 0 0 0 0 0 3.1011 1.9263 2.1126 O 0 0 0 0 0 0 0.0877 4.6090 -0.3035 S 0 0 0 0 0 0 0.8450 0.2045 -1.0144 C 0 0 0 0 0 0 0.2908 -0.1652 -2.3884 C 0 0 0 0 0 0 -0.2759 -1.4419 -2.5917 C 0 0 0 0 0 0 -0.7938 -1.7965 -3.8531 C 0 0 0 0 0 0 -0.7422 -0.8800 -4.9198 C 0 0 0 0 0 0 -0.1686 0.3902 -4.7268 C 0 0 0 0 0 0 0.3492 0.7465 -3.4663 C 0 0 0 0 0 0 -1.2420 -1.2227 -6.1309 F 0 0 0 0 0 0 -3.9161 0.6696 0.2096 H 0 0 0 0 0 0 -4.4886 3.0821 0.4448 H 0 0 0 0 0 0 -2.7021 4.7999 0.2089 H 0 0 0 0 0 0 -1.6261 -0.0243 -0.2531 H 0 0 0 0 0 0 2.0875 4.8815 1.7968 H 0 0 0 0 0 0 1.9130 -0.0241 -1.0268 H 0 0 0 0 0 0 0.4664 -0.4718 -0.2493 H 0 0 0 0 0 0 -0.3159 -2.1533 -1.7798 H 0 0 0 0 0 0 -1.2293 -2.7720 -4.0070 H 0 0 0 0 0 0 -0.1220 1.0899 -5.5475 H 0 0 0 0 0 0 0.7987 1.7208 -3.3335 H 0 0 0 0 0 0 4.5304 3.6589 1.9318 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854749 > 16.6229 > 0.000140625 > 1 > ZINC03854749-291 $$$$ ZINC03854750 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.7739 1.2011 2.6232 C 0 0 0 0 0 0 2.8819 2.5773 2.9021 C 0 0 0 0 0 0 1.8470 3.4534 2.5206 C 0 0 0 0 0 0 0.7054 2.9568 1.8630 C 0 0 0 0 0 0 0.5921 1.5781 1.5827 C 0 0 0 0 0 0 1.6336 0.7040 1.9627 C 0 0 0 0 0 0 -0.6488 1.0437 0.8730 C 0 0 0 0 0 0 -1.8695 1.0001 1.7093 N 0 0 0 0 0 0 -2.9472 1.9084 1.3985 C 0 0 0 0 0 0 -3.2393 2.2984 0.0663 C 0 0 0 0 0 0 -4.2722 3.2175 -0.2064 C 0 0 0 0 0 0 -5.0375 3.7559 0.8446 C 0 0 0 0 0 0 -4.7788 3.3589 2.1690 C 0 0 0 0 0 0 -3.7465 2.4404 2.4362 C 0 0 0 0 0 0 -3.4872 1.8843 4.0737 S 0 0 0 0 0 0 -3.0534 0.2215 3.6620 C 0 0 0 0 0 0 -3.7225 -0.8586 4.1123 C 0 0 0 0 0 0 -3.4627 -2.3303 3.7154 C 0 0 0 0 0 0 -3.5933 -2.5843 2.4975 O 0 0 0 0 0 0 -1.8809 0.1480 2.7830 C 0 0 0 0 0 0 -0.9342 -0.6108 3.0080 O 0 0 0 0 0 0 -0.2749 3.8141 1.4904 F 0 0 0 0 0 0 3.5563 0.5205 2.9266 H 0 0 0 0 0 0 3.7524 2.9583 3.4149 H 0 0 0 0 0 0 1.9210 4.5089 2.7336 H 0 0 0 0 0 0 1.5417 -0.3570 1.7749 H 0 0 0 0 0 0 -0.7614 1.6561 -0.0167 H 0 0 0 0 0 0 -0.4505 0.0367 0.5015 H 0 0 0 0 0 0 -2.6994 1.8837 -0.7703 H 0 0 0 0 0 0 -4.4829 3.5010 -1.2272 H 0 0 0 0 0 0 -5.8341 4.4542 0.6354 H 0 0 0 0 0 0 -5.3794 3.7415 2.9807 H 0 0 0 0 0 0 -4.5633 -0.7048 4.7665 H 0 0 0 0 0 0 -3.2388 -3.1181 4.6578 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 M CHG 1 34 -1 M END > ZINC03854750 > 18.1966 > 0.000121068 > 1 > ZINC03854750-292 $$$$ ZINC03854754 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3476 11.2478 -4.4872 C 0 0 0 0 0 0 1.6605 9.9661 -3.7450 C 0 0 0 0 0 0 2.9841 9.4887 -3.6686 C 0 0 0 0 0 0 3.2656 8.2965 -2.9725 C 0 0 0 0 0 0 2.2345 7.5631 -2.3472 C 0 0 0 0 0 0 0.9101 8.0493 -2.4317 C 0 0 0 0 0 0 0.6247 9.2398 -3.1251 C 0 0 0 0 0 0 2.5909 6.3269 -1.6216 C 0 0 0 0 0 0 2.0280 5.7687 -0.5263 C 0 0 0 0 0 0 1.0428 6.4220 0.3397 C 0 0 0 0 0 0 1.2215 7.5807 0.7292 O 0 0 0 0 0 0 -0.0279 5.6684 0.7331 N 0 0 0 0 0 0 -0.0544 4.2174 0.7277 C 0 0 0 0 0 0 -1.2493 3.4959 0.9957 C 0 0 0 0 0 0 -1.2716 2.0881 1.0105 C 0 0 0 0 0 0 -0.0955 1.3602 0.7647 C 0 0 0 0 0 0 1.1004 2.0501 0.5042 C 0 0 0 0 0 0 1.1175 3.4587 0.4886 C 0 0 0 0 0 0 2.6338 4.2625 0.1572 S 0 0 0 0 0 0 -1.1852 6.4061 1.2910 C 0 0 0 0 0 0 -2.3387 6.4891 0.2940 C 0 0 0 0 0 0 -2.0678 6.8186 -0.8804 O 0 0 0 0 0 0 1.0678 11.0253 -5.5168 H 0 0 0 0 0 0 0.5191 11.7734 -4.0112 H 0 0 0 0 0 0 2.2095 11.9148 -4.4968 H 0 0 0 0 0 0 3.7888 10.0350 -4.1371 H 0 0 0 0 0 0 4.2850 7.9465 -2.9122 H 0 0 0 0 0 0 0.0889 7.5136 -1.9750 H 0 0 0 0 0 0 -0.3995 9.5825 -3.1677 H 0 0 0 0 0 0 3.3681 5.7506 -2.0985 H 0 0 0 0 0 0 -2.1852 4.0004 1.1843 H 0 0 0 0 0 0 -2.2016 1.5746 1.2067 H 0 0 0 0 0 0 -0.1128 0.2807 0.7726 H 0 0 0 0 0 0 2.0091 1.4999 0.3123 H 0 0 0 0 0 0 -1.5269 5.9191 2.2032 H 0 0 0 0 0 0 -0.9668 7.4288 1.5961 H 0 0 0 0 0 0 -3.4718 6.1813 0.7221 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854754 > 16.8976 > 0.000102889 > 1 > ZINC03854754-293 $$$$ ZINC03854755 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.2668 1.5964 -3.7374 C 0 0 0 0 0 0 -4.1374 1.1062 -2.8562 C 0 0 0 0 0 0 -3.4956 -0.1157 -3.1401 C 0 0 0 0 0 0 -2.4463 -0.5701 -2.3179 C 0 0 0 0 0 0 -2.0237 0.1839 -1.2031 C 0 0 0 0 0 0 -2.6735 1.4070 -0.9247 C 0 0 0 0 0 0 -3.7244 1.8650 -1.7430 C 0 0 0 0 0 0 -0.9070 -0.3355 -0.3932 C 0 0 0 0 0 0 0.0873 0.3425 0.2222 C 0 0 0 0 0 0 1.0275 -0.3716 1.0870 C 0 0 0 0 0 0 0.6005 -1.1763 1.9225 O 0 0 0 0 0 0 2.3579 -0.0881 0.9421 N 0 0 0 0 0 0 2.8851 1.0767 0.2566 C 0 0 0 0 0 0 4.2694 1.1994 -0.0418 C 0 0 0 0 0 0 4.7840 2.3367 -0.6933 C 0 0 0 0 0 0 3.9281 3.3887 -1.0596 C 0 0 0 0 0 0 2.5566 3.2943 -0.7693 C 0 0 0 0 0 0 2.0469 2.1538 -0.1183 C 0 0 0 0 0 0 0.3355 2.0923 0.2205 S 0 0 0 0 0 0 3.3035 -1.0239 1.5933 C 0 0 0 0 0 0 3.9262 -1.9865 0.5844 C 0 0 0 0 0 0 3.1639 -2.5336 -0.2411 O 0 0 0 0 0 0 -6.2202 1.2155 -3.3711 H 0 0 0 0 0 0 -5.3095 2.6858 -3.7442 H 0 0 0 0 0 0 -5.1316 1.2583 -4.7651 H 0 0 0 0 0 0 -3.7993 -0.7103 -3.9890 H 0 0 0 0 0 0 -1.9539 -1.5039 -2.5497 H 0 0 0 0 0 0 -2.3840 1.9942 -0.0670 H 0 0 0 0 0 0 -4.2102 2.8003 -1.5074 H 0 0 0 0 0 0 -0.9234 -1.4083 -0.2487 H 0 0 0 0 0 0 4.9733 0.4188 0.2058 H 0 0 0 0 0 0 5.8401 2.3888 -0.9146 H 0 0 0 0 0 0 4.3209 4.2591 -1.5633 H 0 0 0 0 0 0 1.8895 4.0958 -1.0486 H 0 0 0 0 0 0 4.0918 -0.4625 2.0929 H 0 0 0 0 0 0 2.8676 -1.6332 2.3842 H 0 0 0 0 0 0 5.1673 -2.1246 0.6360 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854755 > 15.9363 > 9.03934e-05 > 1 > ZINC03854755-294 $$$$ ZINC03854757 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.1311 1.4003 -1.1550 C 0 0 0 0 0 0 0.9925 1.8920 -0.2787 C 0 0 0 0 0 0 -0.1158 1.0452 -0.0582 C 0 0 0 0 0 0 -1.1982 1.4779 0.7297 C 0 0 0 0 0 0 -1.1749 2.7615 1.3023 C 0 0 0 0 0 0 -0.0712 3.6060 1.0898 C 0 0 0 0 0 0 1.0248 3.1867 0.3013 C 0 0 0 0 0 0 2.1837 4.0777 0.0738 C 0 0 0 0 0 0 2.2161 5.4164 -0.1102 C 0 0 0 0 0 0 1.0406 6.2563 -0.3561 C 0 0 0 0 0 0 0.1910 5.9182 -1.1869 O 0 0 0 0 0 0 0.9748 7.4388 0.3266 N 0 0 0 0 0 0 2.1212 8.1174 0.9028 C 0 0 0 0 0 0 1.9673 9.2691 1.7215 C 0 0 0 0 0 0 3.0790 9.9402 2.2655 C 0 0 0 0 0 0 4.3801 9.4826 1.9995 C 0 0 0 0 0 0 4.5597 8.3507 1.1868 C 0 0 0 0 0 0 3.4443 7.6812 0.6462 C 0 0 0 0 0 0 3.7315 6.2791 -0.3571 S 0 0 0 0 0 0 -0.3519 8.0960 0.3803 C 0 0 0 0 0 0 -1.0062 7.9423 1.7515 C 0 0 0 0 0 0 -0.9925 6.8091 2.2776 O 0 0 0 0 0 0 2.3394 2.1222 -1.9455 H 0 0 0 0 0 0 3.0345 1.2634 -0.5609 H 0 0 0 0 0 0 1.8882 0.4492 -1.6282 H 0 0 0 0 0 0 -0.1466 0.0609 -0.5002 H 0 0 0 0 0 0 -2.0485 0.8325 0.8909 H 0 0 0 0 0 0 -2.0000 3.1154 1.9038 H 0 0 0 0 0 0 -0.0805 4.5852 1.5497 H 0 0 0 0 0 0 3.1412 3.5897 0.1609 H 0 0 0 0 0 0 0.9925 9.6635 1.9671 H 0 0 0 0 0 0 2.9212 10.8054 2.8931 H 0 0 0 0 0 0 5.2329 9.9947 2.4193 H 0 0 0 0 0 0 5.5555 7.9903 0.9778 H 0 0 0 0 0 0 -0.2488 9.1536 0.1419 H 0 0 0 0 0 0 -1.0726 7.7236 -0.3469 H 0 0 0 0 0 0 -1.4752 8.9797 2.2670 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854757 > 17.1366 > 8.85315e-05 > 1 > ZINC03854757-295 $$$$ ZINC03854759 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0010 11.5236 -4.5690 C 0 0 0 0 0 0 1.3300 11.0304 -4.5213 O 0 0 0 0 0 0 1.5570 9.8731 -3.8078 C 0 0 0 0 0 0 2.8891 9.4253 -3.7152 C 0 0 0 0 0 0 3.2093 8.2536 -3.0014 C 0 0 0 0 0 0 2.2010 7.4997 -2.3662 C 0 0 0 0 0 0 0.8647 7.9454 -2.4624 C 0 0 0 0 0 0 0.5428 9.1166 -3.1720 C 0 0 0 0 0 0 2.5868 6.2869 -1.6172 C 0 0 0 0 0 0 2.0354 5.7437 -0.5085 C 0 0 0 0 0 0 1.0410 6.4011 0.3438 C 0 0 0 0 0 0 1.2032 7.5704 0.7078 O 0 0 0 0 0 0 -0.0212 5.6418 0.7491 N 0 0 0 0 0 0 -0.0308 4.1909 0.7650 C 0 0 0 0 0 0 -1.2188 3.4596 1.0366 C 0 0 0 0 0 0 -1.2245 2.0521 1.0727 C 0 0 0 0 0 0 -0.0384 1.3346 0.8451 C 0 0 0 0 0 0 1.1510 2.0344 0.5808 C 0 0 0 0 0 0 1.1516 3.4426 0.5438 C 0 0 0 0 0 0 2.6597 4.2601 0.2064 S 0 0 0 0 0 0 -1.1865 6.3746 1.2964 C 0 0 0 0 0 0 -2.3374 6.4394 0.2948 C 0 0 0 0 0 0 -2.0687 6.7830 -0.8761 O 0 0 0 0 0 0 -0.6697 10.8177 -5.0635 H 0 0 0 0 0 0 -0.3817 11.7415 -3.5700 H 0 0 0 0 0 0 -0.0215 12.4519 -5.1393 H 0 0 0 0 0 0 3.6736 9.9926 -4.1921 H 0 0 0 0 0 0 4.2394 7.9380 -2.9353 H 0 0 0 0 0 0 0.0593 7.3923 -1.9997 H 0 0 0 0 0 0 -0.4976 9.4022 -3.2028 H 0 0 0 0 0 0 3.3724 5.7145 -2.0853 H 0 0 0 0 0 0 -2.1615 3.9562 1.2118 H 0 0 0 0 0 0 -2.1495 1.5305 1.2714 H 0 0 0 0 0 0 -0.0430 0.2552 0.8694 H 0 0 0 0 0 0 2.0671 1.4920 0.4024 H 0 0 0 0 0 0 -1.5276 5.8927 2.2116 H 0 0 0 0 0 0 -0.9769 7.4013 1.5945 H 0 0 0 0 0 0 -3.4661 6.1074 0.7158 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03854759 > 15.716 > 9.46229e-05 > 1 > ZINC03854759-296 $$$$ ZINC03854760 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1291 2.7516 0.4554 C 0 0 0 0 0 0 -0.8781 2.1399 1.4944 O 0 0 0 0 0 0 -0.1889 1.6178 2.5676 C 0 0 0 0 0 0 1.2189 1.6702 2.7147 C 0 0 0 0 0 0 1.8396 1.1082 3.8473 C 0 0 0 0 0 0 1.0742 0.4859 4.8570 C 0 0 0 0 0 0 -0.3264 0.4365 4.7084 C 0 0 0 0 0 0 -0.9496 0.9966 3.5766 C 0 0 0 0 0 0 1.6739 -0.1336 6.0522 C 0 0 0 0 0 0 2.8394 -0.8086 6.1672 C 0 0 0 0 0 0 3.3087 -1.2292 7.4879 C 0 0 0 0 0 0 3.2886 -0.4272 8.4282 O 0 0 0 0 0 0 3.7804 -2.5071 7.6121 N 0 0 0 0 0 0 4.1647 -3.3582 6.5020 C 0 0 0 0 0 0 4.4430 -4.7397 6.6871 C 0 0 0 0 0 0 4.8313 -5.5628 5.6128 C 0 0 0 0 0 0 4.9591 -5.0252 4.3212 C 0 0 0 0 0 0 4.6960 -3.6607 4.1136 C 0 0 0 0 0 0 4.3069 -2.8419 5.1918 C 0 0 0 0 0 0 3.9958 -1.1532 4.8759 S 0 0 0 0 0 0 3.9555 -3.0106 8.9939 C 0 0 0 0 0 0 2.8137 -3.9394 9.4011 C 0 0 0 0 0 0 1.6478 -3.5723 9.1404 O 0 0 0 0 0 0 0.5618 2.0451 -0.0066 H 0 0 0 0 0 0 0.4268 3.6158 0.8213 H 0 0 0 0 0 0 -0.8099 3.1019 -0.3202 H 0 0 0 0 0 0 1.8495 2.1379 1.9755 H 0 0 0 0 0 0 2.9119 1.1782 3.9438 H 0 0 0 0 0 0 -0.9298 -0.0434 5.4657 H 0 0 0 0 0 0 -2.0238 0.9454 3.4802 H 0 0 0 0 0 0 1.1095 0.0178 6.9637 H 0 0 0 0 0 0 4.3514 -5.2110 7.6545 H 0 0 0 0 0 0 5.0225 -6.6112 5.7899 H 0 0 0 0 0 0 5.2523 -5.6566 3.4960 H 0 0 0 0 0 0 4.7887 -3.2380 3.1246 H 0 0 0 0 0 0 4.9024 -3.5425 9.0753 H 0 0 0 0 0 0 4.0188 -2.2346 9.7559 H 0 0 0 0 0 0 3.1372 -5.0236 9.9320 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03854760 > 16.2597 > 0.000103137 > 1 > ZINC03854760-297 $$$$ ZINC03854761 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4367 1.8380 2.4050 C 0 0 0 0 0 0 -4.4664 0.9289 2.7092 C 0 0 0 0 0 0 -4.3409 -0.4190 2.3233 C 0 0 0 0 0 0 -3.1932 -0.8556 1.6330 C 0 0 0 0 0 0 -2.1538 0.0494 1.3188 C 0 0 0 0 0 0 -2.2901 1.4002 1.7163 C 0 0 0 0 0 0 -0.9761 -0.4504 0.5772 C 0 0 0 0 0 0 -0.1702 0.1830 -0.3052 C 0 0 0 0 0 0 -0.4450 1.4917 -0.9042 C 0 0 0 0 0 0 -1.5634 1.7468 -1.3629 O 0 0 0 0 0 0 0.5988 2.3720 -0.9684 N 0 0 0 0 0 0 1.9968 1.9921 -0.8874 C 0 0 0 0 0 0 3.0261 2.9670 -0.7880 C 0 0 0 0 0 0 4.3842 2.5996 -0.7303 C 0 0 0 0 0 0 4.7524 1.2448 -0.7776 C 0 0 0 0 0 0 3.7536 0.2619 -0.8818 C 0 0 0 0 0 0 2.3961 0.6340 -0.9374 C 0 0 0 0 0 0 1.1962 -0.6311 -1.0619 S 0 0 0 0 0 0 0.2525 3.7882 -1.2296 C 0 0 0 0 0 0 0.3380 4.6329 0.0395 C 0 0 0 0 0 0 -0.2107 4.1870 1.0699 O 0 0 0 0 0 0 -3.0961 -2.1604 1.2762 F 0 0 0 0 0 0 -3.5128 2.8778 2.6914 H 0 0 0 0 0 0 -5.3468 1.2668 3.2350 H 0 0 0 0 0 0 -5.1247 -1.1243 2.5517 H 0 0 0 0 0 0 -1.5134 2.1226 1.5081 H 0 0 0 0 0 0 -0.6855 -1.4530 0.8510 H 0 0 0 0 0 0 2.8033 4.0225 -0.7397 H 0 0 0 0 0 0 5.1383 3.3684 -0.6438 H 0 0 0 0 0 0 5.7934 0.9624 -0.7300 H 0 0 0 0 0 0 4.0261 -0.7821 -0.9162 H 0 0 0 0 0 0 0.9209 4.1981 -1.9856 H 0 0 0 0 0 0 -0.7449 3.9428 -1.6398 H 0 0 0 0 0 0 0.9860 5.6984 -0.0386 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854761 > 17.3857 > 0.00011813 > 1 > ZINC03854761-298 $$$$ ZINC03854763 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.5097 9.5707 1.4506 C 0 0 0 0 0 0 -3.2245 10.1355 1.3641 C 0 0 0 0 0 0 -2.1268 9.3206 1.0325 C 0 0 0 0 0 0 -2.3129 7.9474 0.7815 C 0 0 0 0 0 0 -3.6002 7.3696 0.8505 C 0 0 0 0 0 0 -4.6975 8.1986 1.1960 C 0 0 0 0 0 0 -3.7465 5.9683 0.5604 N 0 0 0 0 0 0 -2.6995 5.2162 0.1296 C 0 0 0 0 0 0 -2.8520 4.1545 -0.4845 O 0 0 0 0 0 0 -1.3742 5.8202 0.3567 C 0 0 0 0 0 0 -0.2320 5.0939 0.3993 C 0 0 0 0 0 0 -0.0219 3.6326 0.4383 C 0 0 0 0 0 0 -0.8324 2.7744 1.2176 C 0 0 0 0 0 0 -0.5975 1.3861 1.2337 C 0 0 0 0 0 0 0.4570 0.8414 0.4765 C 0 0 0 0 0 0 1.2741 1.6876 -0.2954 C 0 0 0 0 0 0 1.0357 3.0753 -0.3120 C 0 0 0 0 0 0 2.2930 1.1669 -1.0204 F 0 0 0 0 0 0 -1.2180 7.1780 0.4945 O 0 0 0 0 0 0 -5.0757 5.3292 0.6387 C 0 0 0 0 0 0 -5.4725 5.1019 2.0924 C 0 0 0 0 0 0 -4.6722 4.4606 2.8077 O 0 0 0 0 0 0 -5.3579 10.1816 1.7226 H 0 0 0 0 0 0 -3.0801 11.1863 1.5654 H 0 0 0 0 0 0 -1.1350 9.7430 0.9802 H 0 0 0 0 0 0 -5.6965 7.7976 1.2919 H 0 0 0 0 0 0 0.6730 5.6623 0.5486 H 0 0 0 0 0 0 -1.6498 3.1746 1.8050 H 0 0 0 0 0 0 -1.2350 0.7454 1.8252 H 0 0 0 0 0 0 0.6387 -0.2225 0.4842 H 0 0 0 0 0 0 1.6678 3.7114 -0.9126 H 0 0 0 0 0 0 -5.8237 5.9384 0.1344 H 0 0 0 0 0 0 -5.1332 4.3576 0.1489 H 0 0 0 0 0 0 -6.5596 5.5940 2.4638 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854763 > 12.486 > 0.000138393 > 1 > ZINC03854763-299 $$$$ ZINC03854764 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.9190 3.2874 1.4493 C 0 0 0 0 0 0 -1.0615 1.9879 0.9303 C 0 0 0 0 0 0 0.0282 1.3711 0.2892 C 0 0 0 0 0 0 1.2581 2.0472 0.1723 C 0 0 0 0 0 0 1.4197 3.3469 0.7013 C 0 0 0 0 0 0 0.3114 3.9627 1.3364 C 0 0 0 0 0 0 2.7015 3.9887 0.5814 N 0 0 0 0 0 0 3.7796 3.3391 0.0680 C 0 0 0 0 0 0 4.9406 3.6944 0.2988 O 0 0 0 0 0 0 3.4576 2.1176 -0.6921 C 0 0 0 0 0 0 4.3014 1.5707 -1.5994 C 0 0 0 0 0 0 5.5567 2.0850 -2.1815 C 0 0 0 0 0 0 5.7148 3.4378 -2.5633 C 0 0 0 0 0 0 6.9269 3.8868 -3.1228 C 0 0 0 0 0 0 7.9905 2.9865 -3.3132 C 0 0 0 0 0 0 7.8408 1.6372 -2.9436 C 0 0 0 0 0 0 6.6287 1.1894 -2.3818 C 0 0 0 0 0 0 9.1561 3.4127 -3.8554 F 0 0 0 0 0 0 2.2866 1.4296 -0.4859 O 0 0 0 0 0 0 2.8977 5.3560 1.1045 C 0 0 0 0 0 0 2.2559 6.3794 0.1754 C 0 0 0 0 0 0 2.5973 6.3499 -1.0270 O 0 0 0 0 0 0 -1.7532 3.7795 1.9273 H 0 0 0 0 0 0 -2.0069 1.4730 1.0116 H 0 0 0 0 0 0 -0.0778 0.3805 -0.1260 H 0 0 0 0 0 0 0.3757 4.9672 1.7298 H 0 0 0 0 0 0 3.9522 0.6632 -2.0671 H 0 0 0 0 0 0 4.9084 4.1462 -2.4228 H 0 0 0 0 0 0 7.0376 4.9243 -3.4003 H 0 0 0 0 0 0 8.6594 0.9496 -3.0897 H 0 0 0 0 0 0 6.5255 0.1533 -2.0959 H 0 0 0 0 0 0 2.4837 5.4451 2.1073 H 0 0 0 0 0 0 3.9421 5.6486 1.2085 H 0 0 0 0 0 0 1.4189 7.1556 0.6839 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854764 > 10.2269 > 8.70266e-05 > 1 > ZINC03854764-300 $$$$ ZINC03854765 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.5096 9.5665 1.4494 C 0 0 0 0 0 0 -3.2241 10.1309 1.3632 C 0 0 0 0 0 0 -2.1266 9.3153 1.0325 C 0 0 0 0 0 0 -2.3130 7.9420 0.7823 C 0 0 0 0 0 0 -3.6005 7.3648 0.8511 C 0 0 0 0 0 0 -4.6977 8.1943 1.1956 C 0 0 0 0 0 0 -3.7473 5.9633 0.5617 N 0 0 0 0 0 0 -2.7003 5.2106 0.1317 C 0 0 0 0 0 0 -2.8531 4.1487 -0.4821 O 0 0 0 0 0 0 -1.3749 5.8144 0.3589 C 0 0 0 0 0 0 -0.2330 5.0876 0.4021 C 0 0 0 0 0 0 -0.0242 3.6263 0.4416 C 0 0 0 0 0 0 -0.8341 2.7696 1.2231 C 0 0 0 0 0 0 -0.6007 1.3812 1.2397 C 0 0 0 0 0 0 0.4515 0.8345 0.4808 C 0 0 0 0 0 0 1.2682 1.6795 -0.2936 C 0 0 0 0 0 0 1.0313 3.0678 -0.3105 C 0 0 0 0 0 0 2.5630 1.0140 -1.2205 Cl 0 0 0 0 0 0 -1.2183 7.1722 0.4962 O 0 0 0 0 0 0 -5.0766 5.3247 0.6401 C 0 0 0 0 0 0 -5.4741 5.0986 2.0938 C 0 0 0 0 0 0 -4.6742 4.4578 2.8099 O 0 0 0 0 0 0 -5.3576 10.1779 1.7207 H 0 0 0 0 0 0 -3.0794 11.1817 1.5639 H 0 0 0 0 0 0 -1.1345 9.7373 0.9804 H 0 0 0 0 0 0 -5.6969 7.7938 1.2913 H 0 0 0 0 0 0 0.6723 5.6554 0.5515 H 0 0 0 0 0 0 -1.6499 3.1712 1.8116 H 0 0 0 0 0 0 -1.2380 0.7418 1.8330 H 0 0 0 0 0 0 0.6294 -0.2302 0.4907 H 0 0 0 0 0 0 1.6611 3.7056 -0.9120 H 0 0 0 0 0 0 -5.8242 5.9337 0.1350 H 0 0 0 0 0 0 -5.1342 4.3528 0.1510 H 0 0 0 0 0 0 -6.5612 5.5912 2.4643 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854765 > 12.5483 > 6.12066e-05 > 1 > ZINC03854765-301 $$$$ ZINC03854768 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3742 4.2972 0.3045 C 0 0 0 0 0 0 -3.6207 3.6664 0.1407 C 0 0 0 0 0 0 -3.6815 2.2653 0.0266 C 0 0 0 0 0 0 -2.5026 1.4968 0.0734 C 0 0 0 0 0 0 -1.2421 2.1176 0.2374 C 0 0 0 0 0 0 -1.1947 3.5284 0.3504 C 0 0 0 0 0 0 -0.0317 1.2673 0.2517 C 0 0 0 0 0 0 1.2450 1.6126 -0.0416 C 0 0 0 0 0 0 2.3026 0.5946 0.1015 C 0 0 0 0 0 0 2.0813 -0.5056 0.6222 O 0 0 0 0 0 0 3.5442 0.9765 -0.3085 N 0 0 0 0 0 0 3.8439 2.3408 -0.6543 C 0 0 0 0 0 0 5.1612 2.7917 -0.9264 C 0 0 0 0 0 0 5.4088 4.1385 -1.2545 C 0 0 0 0 0 0 4.3459 5.0572 -1.3145 C 0 0 0 0 0 0 3.0351 4.6213 -1.0501 C 0 0 0 0 0 0 2.7874 3.2737 -0.7246 C 0 0 0 0 0 0 1.4997 2.8880 -0.4809 O 0 0 0 0 0 0 4.6255 -0.0329 -0.3040 C 0 0 0 0 0 0 5.0740 -0.3812 -1.7191 C 0 0 0 0 0 0 4.1916 -0.7245 -2.5342 O 0 0 0 0 0 0 -2.5960 0.1500 -0.0393 F 0 0 0 0 0 0 -2.3181 5.3723 0.3956 H 0 0 0 0 0 0 -4.5266 4.2533 0.1028 H 0 0 0 0 0 0 -4.6321 1.7699 -0.1003 H 0 0 0 0 0 0 -0.2566 4.0410 0.4933 H 0 0 0 0 0 0 -0.2183 0.2530 0.5790 H 0 0 0 0 0 0 6.0028 2.1142 -0.9103 H 0 0 0 0 0 0 6.4183 4.4554 -1.4712 H 0 0 0 0 0 0 4.5347 6.0881 -1.5733 H 0 0 0 0 0 0 2.2117 5.3169 -1.1041 H 0 0 0 0 0 0 5.4726 0.3298 0.2759 H 0 0 0 0 0 0 4.3544 -0.9770 0.1669 H 0 0 0 0 0 0 6.2958 -0.2747 -1.9613 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854768 > 9.59423 > 0.000108978 > 1 > ZINC03854768-302 $$$$ ZINC03854769 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.2931 0.9007 -0.8561 C 0 0 0 0 0 0 6.0505 1.6897 -0.8043 N 0 0 0 0 0 0 6.0254 2.9309 -1.5241 C 0 0 0 0 0 0 6.9064 3.1662 -2.6095 C 0 0 0 0 0 0 6.8960 4.3934 -3.3088 C 0 0 0 0 0 0 5.9872 5.4002 -2.9199 C 0 0 0 0 0 0 5.1016 5.1816 -1.8484 C 0 0 0 0 0 0 5.1290 3.9541 -1.1614 C 0 0 0 0 0 0 4.0275 3.6790 0.1631 S 0 0 0 0 0 0 3.7466 1.9340 -0.0199 C 0 0 0 0 0 0 2.5425 1.3208 0.0590 C 0 0 0 0 0 0 1.2180 1.9093 0.3292 C 0 0 0 0 0 0 0.1031 1.3948 -0.3666 C 0 0 0 0 0 0 -1.1840 1.9290 -0.1605 C 0 0 0 0 0 0 -1.3695 2.9873 0.7484 C 0 0 0 0 0 0 -0.2658 3.5071 1.4501 C 0 0 0 0 0 0 1.0199 2.9710 1.2408 C 0 0 0 0 0 0 4.9690 1.1290 -0.1828 C 0 0 0 0 0 0 5.0082 -0.0416 0.2116 O 0 0 0 0 0 0 7.8433 4.6232 -4.4550 C 0 0 0 0 0 0 8.6386 3.7086 -4.7654 O 0 0 0 0 0 0 7.4377 0.2795 0.0292 H 0 0 0 0 0 0 7.2895 0.2494 -1.7305 H 0 0 0 0 0 0 8.1717 1.5443 -0.9101 H 0 0 0 0 0 0 7.6050 2.4128 -2.9438 H 0 0 0 0 0 0 5.9802 6.3379 -3.4578 H 0 0 0 0 0 0 4.4064 5.9547 -1.5593 H 0 0 0 0 0 0 2.5270 0.2437 -0.0399 H 0 0 0 0 0 0 0.2357 0.5884 -1.0733 H 0 0 0 0 0 0 -2.0267 1.5284 -0.7044 H 0 0 0 0 0 0 -2.3551 3.4003 0.9061 H 0 0 0 0 0 0 -0.4017 4.3181 2.1504 H 0 0 0 0 0 0 1.8506 3.3730 1.8005 H 0 0 0 0 0 0 7.8028 5.7206 -5.0540 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854769 > 33.4004 > 0.000119639 > 1 > ZINC03854769-303 $$$$ ZINC03854776 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.4908 5.6282 0.6436 C 0 0 0 0 0 0 -2.5942 4.1855 0.1950 C 0 0 0 0 0 0 -3.8004 3.6952 -0.3438 C 0 0 0 0 0 0 -3.8894 2.3531 -0.7573 C 0 0 0 0 0 0 -2.7757 1.5004 -0.6347 C 0 0 0 0 0 0 -1.5595 1.9794 -0.0975 C 0 0 0 0 0 0 -1.4813 3.3272 0.3134 C 0 0 0 0 0 0 -0.3628 1.1283 0.0526 C 0 0 0 0 0 0 -0.2536 -0.1853 0.3562 C 0 0 0 0 0 0 -1.3496 -1.0427 0.8373 C 0 0 0 0 0 0 -2.2564 -0.5930 1.5436 O 0 0 0 0 0 0 -1.3303 -2.3623 0.4767 N 0 0 0 0 0 0 -0.3574 -2.9542 -0.3994 C 0 0 0 0 0 0 -0.6672 -4.1032 -1.1692 C 0 0 0 0 0 0 0.2960 -4.7018 -2.0114 C 0 0 0 0 0 0 1.5889 -4.1416 -2.0875 C 0 0 0 0 0 0 1.9123 -2.9965 -1.3362 C 0 0 0 0 0 0 0.9409 -2.4141 -0.5017 C 0 0 0 0 0 0 1.3287 -0.9743 0.4085 S 0 0 0 0 0 0 -0.0536 -5.9228 -2.8181 C 0 0 0 0 0 0 -1.2088 -6.3932 -2.7199 O 0 0 0 0 0 0 -2.4238 -3.2245 0.9575 C 0 0 0 0 0 0 -2.0944 6.2445 -0.1634 H 0 0 0 0 0 0 -3.4676 6.0195 0.9291 H 0 0 0 0 0 0 -1.8279 5.7185 1.5046 H 0 0 0 0 0 0 -4.6605 4.3415 -0.4410 H 0 0 0 0 0 0 -4.8125 1.9722 -1.1686 H 0 0 0 0 0 0 -2.8630 0.4759 -0.9646 H 0 0 0 0 0 0 -0.5576 3.7026 0.7291 H 0 0 0 0 0 0 0.5574 1.6262 -0.2138 H 0 0 0 0 0 0 -1.6502 -4.5511 -1.1446 H 0 0 0 0 0 0 2.3232 -4.6017 -2.7339 H 0 0 0 0 0 0 2.9009 -2.5695 -1.4065 H 0 0 0 0 0 0 -2.8042 -2.9299 1.9367 H 0 0 0 0 0 0 -3.2547 -3.2044 0.2520 H 0 0 0 0 0 0 -2.0954 -4.2579 1.0719 H 0 0 0 0 0 0 0.8234 -6.4235 -3.5562 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854776 > 35.4892 > 5.77869e-05 > 1 > ZINC03854776-304 $$$$ ZINC03854778 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8143 -1.9077 0.4224 C 0 0 0 0 0 0 2.6270 -2.5504 -0.1669 N 0 0 0 0 0 0 1.6657 -1.6993 -0.8085 C 0 0 0 0 0 0 2.0299 -0.4184 -1.2951 C 0 0 0 0 0 0 1.0809 0.4302 -1.9071 C 0 0 0 0 0 0 -0.2524 -0.0110 -2.0417 C 0 0 0 0 0 0 -0.6302 -1.2818 -1.5705 C 0 0 0 0 0 0 0.3277 -2.1110 -0.9587 C 0 0 0 0 0 0 -0.1402 -3.6872 -0.3764 S 0 0 0 0 0 0 1.3651 -4.5877 -0.6592 C 0 0 0 0 0 0 1.4521 -5.8275 -1.1969 C 0 0 0 0 0 0 0.3744 -6.7295 -1.6504 C 0 0 0 0 0 0 -0.8863 -6.8007 -1.0131 C 0 0 0 0 0 0 -1.8910 -7.6620 -1.4960 C 0 0 0 0 0 0 -1.6469 -8.4655 -2.6249 C 0 0 0 0 0 0 -0.3942 -8.4074 -3.2638 C 0 0 0 0 0 0 0.6094 -7.5464 -2.7800 C 0 0 0 0 0 0 1.8073 -7.5107 -3.4124 F 0 0 0 0 0 0 2.5803 -3.9174 -0.1662 C 0 0 0 0 0 0 3.5486 -4.5797 0.2218 O 0 0 0 0 0 0 1.4875 1.7895 -2.4082 C 0 0 0 0 0 0 2.6767 2.1494 -2.2616 O 0 0 0 0 0 0 3.5778 -0.9189 0.8167 H 0 0 0 0 0 0 4.2276 -2.4672 1.2631 H 0 0 0 0 0 0 4.5962 -1.8000 -0.3300 H 0 0 0 0 0 0 3.0444 -0.0538 -1.2227 H 0 0 0 0 0 0 -0.9762 0.6398 -2.5121 H 0 0 0 0 0 0 -1.6513 -1.6134 -1.6798 H 0 0 0 0 0 0 2.4397 -6.2616 -1.2831 H 0 0 0 0 0 0 -1.0896 -6.2089 -0.1342 H 0 0 0 0 0 0 -2.8484 -7.7040 -0.9968 H 0 0 0 0 0 0 -2.4161 -9.1250 -2.9991 H 0 0 0 0 0 0 -0.1958 -9.0201 -4.1301 H 0 0 0 0 0 0 0.6209 2.5113 -2.9493 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854778 > 34.8008 > 7.14314e-05 > 1 > ZINC03854778-305 $$$$ ZINC03854779 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.1140 0.1564 0.4426 C 0 0 0 0 0 0 -0.5504 1.3349 1.2871 C 0 0 0 0 0 0 0.4121 2.1753 1.8819 C 0 0 0 0 0 0 0.0001 3.2645 2.6724 C 0 0 0 0 0 0 -1.3707 3.5154 2.8706 C 0 0 0 0 0 0 -2.3459 2.6754 2.2871 C 0 0 0 0 0 0 -1.9228 1.5887 1.4923 C 0 0 0 0 0 0 -3.7939 2.9076 2.4579 C 0 0 0 0 0 0 -4.5148 3.2934 3.5379 C 0 0 0 0 0 0 -3.9490 3.3776 4.8978 C 0 0 0 0 0 0 -2.9617 2.7251 5.2532 O 0 0 0 0 0 0 -4.6616 4.1453 5.7657 N 0 0 0 0 0 0 -6.0221 4.5266 5.4953 C 0 0 0 0 0 0 -6.8259 5.2176 6.4375 C 0 0 0 0 0 0 -8.1599 5.5533 6.1365 C 0 0 0 0 0 0 -8.7121 5.2038 4.8912 C 0 0 0 0 0 0 -7.9218 4.5254 3.9457 C 0 0 0 0 0 0 -6.5864 4.1926 4.2447 C 0 0 0 0 0 0 -5.8401 3.5575 3.2903 O 0 0 0 0 0 0 -4.0385 4.4990 7.0582 C 0 0 0 0 0 0 -3.6844 5.9809 7.1024 C 0 0 0 0 0 0 -2.9753 6.4273 6.1748 O 0 0 0 0 0 0 -0.0392 -0.7382 1.0610 H 0 0 0 0 0 0 0.8583 0.3428 -0.0140 H 0 0 0 0 0 0 -0.8311 -0.0346 -0.3559 H 0 0 0 0 0 0 1.4665 1.9887 1.7418 H 0 0 0 0 0 0 0.7305 3.9104 3.1371 H 0 0 0 0 0 0 -1.6677 4.3572 3.4825 H 0 0 0 0 0 0 -2.6615 0.9407 1.0442 H 0 0 0 0 0 0 -4.3418 2.8677 1.5294 H 0 0 0 0 0 0 -6.4327 5.5200 7.3976 H 0 0 0 0 0 0 -8.7500 6.0897 6.8649 H 0 0 0 0 0 0 -9.7329 5.4667 4.6582 H 0 0 0 0 0 0 -8.3330 4.2662 2.9820 H 0 0 0 0 0 0 -4.7036 4.2466 7.8823 H 0 0 0 0 0 0 -3.1160 3.9599 7.2715 H 0 0 0 0 0 0 -4.1494 6.6426 8.0555 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854779 > 15.1274 > 8.95843e-05 > 1 > ZINC03854779-306 $$$$ ZINC03854780 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 9.9563 4.5056 -4.4558 C 0 0 0 0 0 0 9.1329 4.8863 -3.2432 C 0 0 0 0 0 0 9.7164 5.6138 -2.1873 C 0 0 0 0 0 0 8.9433 5.9580 -1.0632 C 0 0 0 0 0 0 7.5889 5.5783 -0.9921 C 0 0 0 0 0 0 6.9871 4.8554 -2.0481 C 0 0 0 0 0 0 7.7752 4.5126 -3.1682 C 0 0 0 0 0 0 5.5800 4.4079 -2.0257 C 0 0 0 0 0 0 4.7833 4.1879 -0.9530 C 0 0 0 0 0 0 3.3819 3.7935 -1.1869 C 0 0 0 0 0 0 2.8782 3.8202 -2.3170 O 0 0 0 0 0 0 2.6699 3.4677 -0.0724 N 0 0 0 0 0 0 3.1875 3.6889 1.2520 C 0 0 0 0 0 0 2.4102 3.4907 2.4221 C 0 0 0 0 0 0 2.9556 3.7266 3.6986 C 0 0 0 0 0 0 4.2853 4.1657 3.8278 C 0 0 0 0 0 0 5.0672 4.3619 2.6753 C 0 0 0 0 0 0 4.5224 4.1233 1.3988 C 0 0 0 0 0 0 5.3174 4.3177 0.3049 O 0 0 0 0 0 0 1.2920 2.9583 -0.2461 C 0 0 0 0 0 0 1.1865 1.4855 0.1340 C 0 0 0 0 0 0 1.9824 0.6922 -0.4122 O 0 0 0 0 0 0 9.8066 5.2324 -5.2544 H 0 0 0 0 0 0 11.0188 4.4714 -4.2141 H 0 0 0 0 0 0 9.6638 3.5223 -4.8257 H 0 0 0 0 0 0 10.7548 5.9079 -2.2327 H 0 0 0 0 0 0 9.3870 6.5147 -0.2513 H 0 0 0 0 0 0 7.0172 5.8676 -0.1241 H 0 0 0 0 0 0 7.3313 3.9488 -3.9764 H 0 0 0 0 0 0 5.1467 4.2872 -3.0092 H 0 0 0 0 0 0 1.3912 3.1351 2.3678 H 0 0 0 0 0 0 2.3487 3.5559 4.5755 H 0 0 0 0 0 0 4.7061 4.3397 4.8067 H 0 0 0 0 0 0 6.0921 4.6883 2.7645 H 0 0 0 0 0 0 0.9106 3.0368 -1.2634 H 0 0 0 0 0 0 0.5981 3.5468 0.3518 H 0 0 0 0 0 0 0.3174 1.1863 0.9811 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03854780 > 8.12049 > 0.000115578 > 1 > ZINC03854780-307 $$$$ ZINC03854783 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.4941 -0.3860 4.4834 C 0 0 0 0 0 0 7.4855 0.4615 3.7369 C 0 0 0 0 0 0 7.7636 1.8132 3.4524 C 0 0 0 0 0 0 6.8228 2.5964 2.7557 C 0 0 0 0 0 0 5.5944 2.0447 2.3347 C 0 0 0 0 0 0 5.3219 0.6897 2.6280 C 0 0 0 0 0 0 6.2598 -0.0972 3.3238 C 0 0 0 0 0 0 4.6444 2.9122 1.6107 C 0 0 0 0 0 0 3.7941 2.6348 0.5958 C 0 0 0 0 0 0 3.7908 1.3829 -0.1821 C 0 0 0 0 0 0 4.7832 0.6814 -0.3617 O 0 0 0 0 0 0 2.6312 0.9813 -0.7294 N 0 0 0 0 0 0 1.3734 1.6235 -0.7168 C 0 0 0 0 0 0 0.2222 0.8871 -1.0582 C 0 0 0 0 0 0 -1.0460 1.5076 -1.0682 C 0 0 0 0 0 0 -1.1484 2.8778 -0.7384 C 0 0 0 0 0 0 0.0025 3.6210 -0.4082 C 0 0 0 0 0 0 1.2596 2.9888 -0.4036 C 0 0 0 0 0 0 2.7067 3.9019 -0.0202 S 0 0 0 0 0 0 -2.2714 0.7152 -1.4279 C 0 0 0 0 0 0 -2.1342 -0.4940 -1.7173 O 0 0 0 0 0 0 8.2917 -0.3543 5.5540 H 0 0 0 0 0 0 8.4457 -1.4242 4.1537 H 0 0 0 0 0 0 9.5088 -0.0260 4.3123 H 0 0 0 0 0 0 8.6988 2.2554 3.7625 H 0 0 0 0 0 0 7.0505 3.6294 2.5374 H 0 0 0 0 0 0 4.3868 0.2433 2.3240 H 0 0 0 0 0 0 6.0303 -1.1316 3.5337 H 0 0 0 0 0 0 4.5619 3.9029 2.0313 H 0 0 0 0 0 0 2.6666 0.0864 -1.1889 H 0 0 0 0 0 0 0.2856 -0.1616 -1.3127 H 0 0 0 0 0 0 -2.1221 3.3477 -0.7483 H 0 0 0 0 0 0 -0.0838 4.6688 -0.1657 H 0 0 0 0 0 0 -3.3800 1.2940 -1.4252 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03854783 > 7.6439 > 0.000178038 > 1 > ZINC03854783-308 $$$$ ZINC03855062 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -10.9873 0.2543 -0.8536 C 0 0 0 0 0 0 -9.5386 0.2619 -0.4214 C 0 0 0 0 0 0 -9.1732 0.8662 0.8107 C 0 0 0 0 0 0 -7.8560 0.8746 1.2066 C 0 0 0 0 0 0 -6.9343 0.2959 0.3950 N 0 0 0 0 0 0 -5.5698 0.1328 0.4843 C 0 0 0 0 0 0 -5.1813 -0.5359 -0.6384 C 0 0 0 0 0 0 -6.2761 -0.7999 -1.4605 N 0 0 0 0 0 0 -7.3331 -0.2965 -0.8223 C 0 0 0 0 0 0 -8.6229 -0.2996 -1.2050 N 0 0 0 0 0 0 -3.7886 -0.9569 -0.9869 C 0 0 0 0 0 0 -3.2017 -2.1425 0.2502 S 0 0 0 0 0 0 -1.4537 -1.8776 0.2907 C 0 0 0 0 0 0 -0.7912 -0.7032 0.7491 C 0 0 0 0 0 0 0.6137 -0.6852 0.6270 C 0 0 0 0 0 0 1.2931 -1.7954 0.0901 C 0 0 0 0 0 0 0.5335 -2.9003 -0.3149 C 0 0 0 0 0 0 -0.8049 -2.9487 -0.2278 N 0 0 0 0 0 0 -1.4604 0.5079 1.3494 C 0 0 0 0 0 0 -2.6175 0.4414 1.8110 O 0 0 0 0 0 0 -7.3816 1.4987 2.5048 C 0 0 0 0 0 0 -11.5977 -0.2714 -0.1198 H 0 0 0 0 0 0 -11.3575 1.2744 -0.9523 H 0 0 0 0 0 0 -11.1034 -0.2459 -1.8157 H 0 0 0 0 0 0 -9.9290 1.3219 1.4417 H 0 0 0 0 0 0 -4.9777 0.4848 1.3232 H 0 0 0 0 0 0 -3.1279 -0.0899 -0.9927 H 0 0 0 0 0 0 -3.7339 -1.4110 -1.9755 H 0 0 0 0 0 0 1.1785 0.1763 0.9533 H 0 0 0 0 0 0 2.3678 -1.7931 -0.0016 H 0 0 0 0 0 0 1.0167 -3.7722 -0.7302 H 0 0 0 0 0 0 -6.8975 0.7456 3.1279 H 0 0 0 0 0 0 -6.6519 2.2830 2.2994 H 0 0 0 0 0 0 -8.2062 1.9340 3.0677 H 0 0 0 0 0 0 -0.8071 1.5744 1.3882 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03855062 > -53.7687 > 0.00012715 > 1 > ZINC03855062-309 $$$$ ZINC03855062 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.0795 2.0695 -1.3194 C 0 0 0 0 0 0 -8.1686 1.1256 -0.5663 C 0 0 0 0 0 0 -7.7913 1.4168 0.7706 C 0 0 0 0 0 0 -6.9200 0.5749 1.4233 C 0 0 0 0 0 0 -6.4846 -0.5322 0.7376 N 0 0 0 0 0 0 -5.5917 -1.4944 1.1721 C 0 0 0 0 0 0 -5.3601 -2.2466 0.0312 C 0 0 0 0 0 0 -6.8428 -0.7360 -0.5126 C 0 0 0 0 0 0 -7.7311 0.0189 -1.1649 N 0 0 0 0 0 0 -4.2521 -3.2364 -0.1381 C 0 0 0 0 0 0 -3.1754 -2.6371 -1.4632 S 0 0 0 0 0 0 -2.0196 -1.5568 -0.6585 C 0 0 0 0 0 0 -2.2829 -0.2286 -0.2260 C 0 0 0 0 0 0 -1.2537 0.4306 0.4735 C 0 0 0 0 0 0 -0.0289 -0.2259 0.6990 C 0 0 0 0 0 0 0.1216 -1.5345 0.2182 C 0 0 0 0 0 0 -0.8520 -2.1988 -0.4288 N 0 0 0 0 0 0 -3.5735 0.5046 -0.4360 C 0 0 0 0 0 0 -4.2522 0.3190 -1.4667 O 0 0 0 0 0 0 -6.4082 0.8487 2.8261 C 0 0 0 0 0 0 -9.9959 2.2506 -0.7584 H 0 0 0 0 0 0 -8.5756 3.0221 -1.4846 H 0 0 0 0 0 0 -9.3495 1.6578 -2.2926 H 0 0 0 0 0 0 -8.1244 2.3323 1.2479 H 0 0 0 0 0 0 -5.0895 -1.4515 2.1254 H 0 0 0 0 0 0 -4.6420 -4.2163 -0.4124 H 0 0 0 0 0 0 -3.6646 -3.3586 0.7726 H 0 0 0 0 0 0 -1.4017 1.4400 0.8305 H 0 0 0 0 0 0 0.7751 0.2682 1.2232 H 0 0 0 0 0 0 1.0462 -2.0707 0.3727 H 0 0 0 0 0 0 -6.6357 0.0170 3.4922 H 0 0 0 0 0 0 -5.3267 0.9938 2.8029 H 0 0 0 0 0 0 -6.8541 1.7521 3.2411 H 0 0 0 0 0 0 -3.9938 1.2314 0.4924 O 0 5 0 0 0 0 -6.2235 -1.8051 -0.9796 N 0 3 0 0 0 0 -6.1070 -1.9864 -1.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 10 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 35 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03855062 > -102.875 > 0.00012761 > 1 > ZINC03855062-310 $$$$ ZINC03855603 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.0366 3.6756 0.0375 C 0 0 0 0 0 0 -3.6867 2.9988 -0.0658 C 0 0 0 0 0 0 -2.8623 3.2176 -1.1852 C 0 0 0 0 0 0 -1.6114 2.5806 -1.2696 C 0 0 0 0 0 0 -1.1677 1.7214 -0.2410 C 0 0 0 0 0 0 -1.9988 1.4852 0.8949 C 0 0 0 0 0 0 -3.2523 2.1359 0.9607 C 0 0 0 0 0 0 -1.5884 0.5814 2.0391 C 0 0 0 0 0 0 -0.4899 -0.0206 1.9644 O 0 0 0 0 0 0 0.0412 1.1433 -0.3581 N 0 0 0 0 0 0 1.5476 1.9642 -0.3299 S 0 0 0 0 0 0 2.5866 0.9241 -0.2826 O 0 0 0 0 0 0 1.5125 2.9426 -1.4305 O 0 0 0 0 0 0 1.4920 2.8294 1.2386 C 0 0 0 0 0 0 1.1849 4.2042 1.2676 C 0 0 0 0 0 0 1.1270 4.8798 2.5039 C 0 0 0 0 0 0 1.3676 4.1781 3.7030 C 0 0 0 0 0 0 1.6650 2.8008 3.6690 C 0 0 0 0 0 0 1.7317 2.1251 2.4337 C 0 0 0 0 0 0 1.3015 5.0119 5.2120 Cl 0 0 0 0 0 0 -5.8149 3.0161 -0.3464 H 0 0 0 0 0 0 -5.2676 3.9114 1.0768 H 0 0 0 0 0 0 -5.0546 4.6043 -0.5328 H 0 0 0 0 0 0 -3.1817 3.8700 -1.9835 H 0 0 0 0 0 0 -0.9847 2.7517 -2.1327 H 0 0 0 0 0 0 -3.8808 1.9593 1.8225 H 0 0 0 0 0 0 0.0652 0.4640 0.4211 H 0 0 0 0 0 0 0.9865 4.7247 0.3426 H 0 0 0 0 0 0 0.8883 5.9320 2.5346 H 0 0 0 0 0 0 1.8223 2.2543 4.5869 H 0 0 0 0 0 0 1.9230 1.0614 2.3945 H 0 0 0 0 0 0 -2.3398 0.4737 3.0327 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03855603 > -5.02573 > 0.000149684 > 1 > ZINC03855603-311 $$$$ ZINC03855710 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.0274 0.5457 2.1036 C 0 0 0 0 0 0 5.4823 -0.6060 1.1818 C 0 0 2 0 0 0 5.2317 -1.5577 1.6508 H 0 0 0 0 0 0 7.0191 -0.6323 1.0175 C 0 0 0 0 0 0 7.4853 -1.4530 0.1961 O 0 0 0 0 0 0 4.8511 -0.5183 -0.1025 O 0 0 0 0 0 0 3.5030 -0.8140 -0.0683 N 0 0 0 0 0 0 2.4927 0.1307 -0.0831 C 0 0 0 0 0 0 2.4694 1.5360 -0.1162 C 0 0 0 0 0 0 1.2277 2.1984 -0.1139 C 0 0 0 0 0 0 0.0294 1.4535 -0.0799 C 0 0 0 0 0 0 0.0637 0.0414 -0.0498 C 0 0 0 0 0 0 1.3012 -0.6393 -0.0530 C 0 0 0 0 0 0 1.5720 -1.9910 -0.0338 N 0 0 0 0 0 0 2.9145 -2.0425 -0.0619 C 0 0 0 0 0 0 3.6138 -3.3371 -0.0718 C 0 0 0 0 0 0 4.9243 -3.4749 -0.5847 C 0 0 0 0 0 0 5.5807 -4.7201 -0.5590 C 0 0 0 0 0 0 4.9297 -5.8521 -0.0349 C 0 0 0 0 0 0 3.6204 -5.7342 0.4677 C 0 0 0 0 0 0 2.9698 -4.4841 0.4507 C 0 0 0 0 0 0 1.1662 3.9204 -0.1518 Cl 0 0 0 0 0 0 3.9619 0.5010 2.3170 H 0 0 0 0 0 0 5.5499 0.5051 3.0599 H 0 0 0 0 0 0 5.2522 1.5103 1.6492 H 0 0 0 0 0 0 3.4029 2.0784 -0.1389 H 0 0 0 0 0 0 -0.9178 1.9731 -0.0780 H 0 0 0 0 0 0 -0.8481 -0.5333 -0.0264 H 0 0 0 0 0 0 5.4575 -2.6251 -0.9876 H 0 0 0 0 0 0 6.5931 -4.7886 -0.9315 H 0 0 0 0 0 0 5.4398 -6.8036 -0.0120 H 0 0 0 0 0 0 3.1176 -6.5986 0.8749 H 0 0 0 0 0 0 1.9687 -4.4015 0.8476 H 0 0 0 0 0 0 7.7074 0.1396 1.7237 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03855710 > 2_R_6_4_1_3 > 21.8187 > 3.73076e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03855710-312 $$$$ ZINC03855710 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9548 0.4837 2.1465 C 0 0 0 0 0 0 5.4569 -0.5955 1.1637 C 0 0 2 0 0 0 5.2859 -1.5796 1.6007 H 0 0 0 0 0 0 6.9803 -0.5064 0.9532 C 0 0 0 0 0 0 7.5044 -1.4601 0.3384 O 0 0 0 0 0 0 4.8012 -0.5012 -0.1067 O 0 0 0 0 0 0 3.4687 -0.8270 -0.0581 N 0 0 0 0 0 0 2.4607 0.1221 -0.0709 C 0 0 0 0 0 0 2.5337 1.5064 -0.1082 C 0 0 0 0 0 0 1.3094 2.2010 -0.1046 C 0 0 0 0 0 0 0.0784 1.5094 -0.0686 C 0 0 0 0 0 0 0.0174 0.0949 -0.0370 C 0 0 0 0 0 0 1.2390 -0.5794 -0.0400 C 0 0 0 0 0 0 2.9193 -2.0772 -0.0442 C 0 0 0 0 0 0 3.6204 -3.3801 -0.0539 C 0 0 0 0 0 0 4.9352 -3.5115 -0.5574 C 0 0 0 0 0 0 5.5958 -4.7539 -0.5563 C 0 0 0 0 0 0 4.9456 -5.8979 -0.0618 C 0 0 0 0 0 0 3.6357 -5.7917 0.4386 C 0 0 0 0 0 0 2.9822 -4.5431 0.4438 C 0 0 0 0 0 0 1.3056 3.9226 -0.1452 Cl 0 0 0 0 0 0 3.9090 0.3462 2.4094 H 0 0 0 0 0 0 5.5305 0.4487 3.0725 H 0 0 0 0 0 0 5.0878 1.4801 1.7260 H 0 0 0 0 0 0 3.4955 2.0048 -0.1337 H 0 0 0 0 0 0 -0.8335 2.0932 -0.0676 H 0 0 0 0 0 0 -0.9343 -0.4166 -0.0136 H 0 0 0 0 0 0 5.4745 -2.6514 -0.9330 H 0 0 0 0 0 0 6.6121 -4.8132 -0.9222 H 0 0 0 0 0 0 5.4602 -6.8483 -0.0549 H 0 0 0 0 0 0 3.1418 -6.6689 0.8314 H 0 0 0 0 0 0 1.9880 -4.4921 0.8582 H 0 0 0 0 0 0 7.5773 0.5023 1.3894 O 0 5 0 0 0 0 1.5634 -1.9386 -0.0252 N 0 3 0 0 0 0 0.9458 -2.7356 -0.0286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 34 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03855710 > 2_R_6_4_1_3 > -2.59635 > 0.000129207 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03855710-313 $$$$ ZINC03855766 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.0983 5.8634 6.1076 C 0 0 0 0 0 0 5.1616 5.4581 4.6507 C 0 0 0 0 0 0 5.7809 4.2439 4.2832 C 0 0 0 0 0 0 5.8071 3.8445 2.9321 C 0 0 0 0 0 0 5.2087 4.6598 1.9535 C 0 0 0 0 0 0 4.5908 5.8734 2.3121 C 0 0 0 0 0 0 4.5673 6.2730 3.6631 C 0 0 0 0 0 0 5.2239 4.1546 0.2348 S 0 0 0 0 0 0 6.3073 3.1833 0.0133 O 0 0 0 0 0 0 5.1112 5.3589 -0.6041 O 0 0 0 0 0 0 3.7533 3.2766 0.0575 N 0 0 0 0 0 0 2.5175 3.8139 0.0474 C 0 0 0 0 0 0 1.6694 3.7208 1.1942 C 0 0 0 0 0 0 0.4064 4.3554 1.1649 C 0 0 0 0 0 0 -0.0376 5.0423 0.0215 C 0 0 0 0 0 0 0.7763 5.0825 -1.1223 C 0 0 0 0 0 0 2.0408 4.4648 -1.1190 C 0 0 0 0 0 0 2.9458 4.4829 -2.5948 Cl 0 0 0 0 0 0 2.0574 2.9559 2.4398 C 0 0 0 0 0 0 3.1068 2.2701 2.4161 O 0 0 0 0 0 0 5.9718 5.5016 6.6501 H 0 0 0 0 0 0 5.0576 6.9477 6.2108 H 0 0 0 0 0 0 4.2060 5.4387 6.5689 H 0 0 0 0 0 0 6.2101 3.5974 5.0340 H 0 0 0 0 0 0 6.2459 2.9017 2.6413 H 0 0 0 0 0 0 4.1236 6.4761 1.5477 H 0 0 0 0 0 0 4.0714 7.1920 3.9376 H 0 0 0 0 0 0 3.7277 2.6515 0.8806 H 0 0 0 0 0 0 -0.2299 4.2971 2.0373 H 0 0 0 0 0 0 -1.0087 5.5140 0.0189 H 0 0 0 0 0 0 0.4299 5.5792 -2.0152 H 0 0 0 0 0 0 1.3216 3.0228 3.4484 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03855766 > -9.42192 > 9.86621e-05 > 1 > ZINC03855766-314 $$$$ ZINC03855971 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.7438 11.9402 0.1010 C 0 0 0 0 0 0 -7.4182 11.4327 0.0941 O 0 0 0 0 0 0 -7.2461 10.0657 0.0866 C 0 0 0 0 0 0 -5.9220 9.5876 0.0797 C 0 0 0 0 0 0 -5.6532 8.2052 0.0717 C 0 0 0 0 0 0 -6.7073 7.2643 0.0705 C 0 0 0 0 0 0 -8.0360 7.7440 0.0774 C 0 0 0 0 0 0 -8.3065 9.1270 0.0854 C 0 0 0 0 0 0 -6.4323 5.8172 0.0621 C 0 0 0 0 0 0 -7.3331 4.7778 0.0612 C 0 0 0 0 0 0 -6.5608 3.2164 0.0499 S 0 0 0 0 0 0 -4.9934 4.0204 0.0467 C 0 0 0 0 0 0 -5.1107 5.3534 0.0538 N 0 0 0 0 0 0 -3.7316 3.2738 0.0373 C 0 0 0 0 0 0 -3.7120 1.8592 0.0291 C 0 0 0 0 0 0 -2.4877 1.1609 0.0201 C 0 0 0 0 0 0 -1.2609 1.8579 0.0191 C 0 0 0 0 0 0 -1.2792 3.2690 0.0272 C 0 0 0 0 0 0 -2.5020 3.9708 0.0362 C 0 0 0 0 0 0 0.0443 1.1073 0.0095 C 0 0 0 0 0 0 0.0158 -0.1441 0.0025 O 0 0 0 0 0 0 -9.2933 11.6311 -0.7892 H 0 0 0 0 0 0 -9.2875 11.6222 0.9916 H 0 0 0 0 0 0 -8.7114 13.0296 0.1063 H 0 0 0 0 0 0 -5.1009 10.2891 0.0805 H 0 0 0 0 0 0 -4.6259 7.8697 0.0665 H 0 0 0 0 0 0 -8.8642 7.0534 0.0766 H 0 0 0 0 0 0 -9.3383 9.4411 0.0905 H 0 0 0 0 0 0 -8.4087 4.8294 0.0664 H 0 0 0 0 0 0 -4.6250 1.2857 0.0296 H 0 0 0 0 0 0 -2.4728 0.0801 0.0139 H 0 0 0 0 0 0 -0.3398 3.8036 0.0264 H 0 0 0 0 0 0 -2.4880 5.0503 0.0422 H 0 0 0 0 0 0 1.1125 1.7593 0.0088 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03855971 > 11.1093 > 0.000152488 > 1 > ZINC03855971-315 $$$$ ZINC03855972 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2145 1.0525 0.0897 C 0 0 0 0 0 0 0.0488 1.6896 1.3468 O 0 0 0 0 0 0 -0.5813 2.9153 1.3734 C 0 0 0 0 0 0 -0.9947 3.6226 0.2180 C 0 0 0 0 0 0 -1.6390 4.8673 0.3425 C 0 0 0 0 0 0 -1.8675 5.4245 1.6140 C 0 0 0 0 0 0 -1.4480 4.7441 2.7796 C 0 0 0 0 0 0 -0.8197 3.4849 2.6401 C 0 0 0 0 0 0 -1.6831 5.2811 4.1543 C 0 0 0 0 0 0 -1.6250 4.5665 5.1583 O 0 0 0 0 0 0 -1.8153 6.7966 4.3522 C 0 0 0 0 0 0 -3.1065 7.2073 5.0936 C 0 0 1 0 0 0 -3.1910 6.6164 6.0066 H 0 0 0 0 0 0 -3.0953 8.6913 5.4702 C 0 0 0 0 0 0 -2.9805 9.6937 4.4797 C 0 0 0 0 0 0 -2.9479 11.0543 4.8420 C 0 0 0 0 0 0 -3.0260 11.4235 6.1975 C 0 0 0 0 0 0 -3.1401 10.4324 7.1900 C 0 0 0 0 0 0 -3.1741 9.0713 6.8280 C 0 0 0 0 0 0 -2.9893 12.7319 6.5477 F 0 0 0 0 0 0 -4.3546 6.9030 4.2480 C 0 0 0 0 0 0 -4.2732 7.1014 3.0146 O 0 0 0 0 0 0 0.6865 0.0816 0.2386 H 0 0 0 0 0 0 0.8591 1.6353 -0.5694 H 0 0 0 0 0 0 -0.7453 0.8814 -0.3997 H 0 0 0 0 0 0 -0.8412 3.2293 -0.7741 H 0 0 0 0 0 0 -1.9761 5.3963 -0.5364 H 0 0 0 0 0 0 -2.3953 6.3652 1.6753 H 0 0 0 0 0 0 -0.5126 2.9418 3.5226 H 0 0 0 0 0 0 -0.9576 7.1142 4.9416 H 0 0 0 0 0 0 -1.7416 7.3250 3.4051 H 0 0 0 0 0 0 -2.9399 9.4113 3.4364 H 0 0 0 0 0 0 -2.8711 11.8136 4.0794 H 0 0 0 0 0 0 -3.2065 10.7175 8.2284 H 0 0 0 0 0 0 -3.2707 8.3150 7.5932 H 0 0 0 0 0 0 -5.3599 6.4668 4.8462 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03855972 > 12_S_21_14_11_13 > -0.800778 > 9.74898e-05 > 1 > 12_S_21_14_11_13 > 12_S_21_14_11_13 > ZINC03855972-316 $$$$ ZINC03855973 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.3063 4.1411 -4.0979 C 0 0 0 0 0 0 -5.4555 4.2332 -2.9660 O 0 0 0 0 0 0 -4.1092 3.9992 -3.1473 C 0 0 0 0 0 0 -3.5056 3.7609 -4.4062 C 0 0 0 0 0 0 -2.1214 3.5238 -4.4941 C 0 0 0 0 0 0 -1.3243 3.5329 -3.3348 C 0 0 0 0 0 0 -1.9029 3.7856 -2.0704 C 0 0 0 0 0 0 -3.2983 4.0024 -1.9948 C 0 0 0 0 0 0 -1.1063 3.7874 -0.8060 C 0 0 0 0 0 0 -1.6339 3.6776 0.3038 O 0 0 0 0 0 0 0.3895 4.1228 -0.8654 C 0 0 0 0 0 0 1.2846 3.0498 -0.2074 C 0 0 2 0 0 0 0.9017 2.8367 0.7916 H 0 0 0 0 0 0 2.7362 3.5211 -0.0850 C 0 0 0 0 0 0 3.4842 3.8821 -1.2293 C 0 0 0 0 0 0 4.8111 4.3362 -1.1002 C 0 0 0 0 0 0 5.3995 4.4367 0.1740 C 0 0 0 0 0 0 4.6623 4.0797 1.3183 C 0 0 0 0 0 0 3.3354 3.6241 1.1897 C 0 0 0 0 0 0 6.6741 4.8785 0.2999 F 0 0 0 0 0 0 1.2396 1.7288 -0.9938 C 0 0 0 0 0 0 1.2295 0.6689 -0.3340 O 0 0 0 0 0 0 -7.3373 4.3085 -3.7868 H 0 0 0 0 0 0 -6.0594 4.8979 -4.8435 H 0 0 0 0 0 0 -6.2560 3.1516 -4.5546 H 0 0 0 0 0 0 -4.0810 3.7425 -5.3178 H 0 0 0 0 0 0 -1.6638 3.3183 -5.4504 H 0 0 0 0 0 0 -0.2712 3.3133 -3.4338 H 0 0 0 0 0 0 -3.7595 4.1753 -1.0328 H 0 0 0 0 0 0 0.5237 5.0633 -0.3351 H 0 0 0 0 0 0 0.7114 4.3053 -1.8875 H 0 0 0 0 0 0 3.0388 3.7867 -2.2102 H 0 0 0 0 0 0 5.3787 4.5995 -1.9791 H 0 0 0 0 0 0 5.1172 4.1511 2.2939 H 0 0 0 0 0 0 2.7770 3.3430 2.0706 H 0 0 0 0 0 0 1.2031 1.8067 -2.2427 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03855973 > 12_R_21_14_11_13 > -0.800778 > 9.29404e-05 > 1 > 12_R_21_14_11_13 > 12_R_21_14_11_13 > ZINC03855973-317 $$$$ ZINC03855980 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7088 -4.0899 4.7326 C 0 0 0 0 0 0 1.4832 -4.4790 5.3318 C 0 0 0 0 0 0 0.2555 -4.2690 4.6607 C 0 0 0 0 0 0 0.3023 -3.6659 3.3921 C 0 0 0 0 0 0 1.4936 -3.2919 2.8104 C 0 0 0 0 0 0 2.7273 -3.4859 3.4536 C 0 0 0 0 0 0 1.1887 -2.6772 1.4720 C 0 0 0 0 0 0 -0.2862 -2.7871 1.3658 N 0 0 0 0 0 0 -0.8248 -3.3445 2.4824 C 0 0 0 0 0 0 -2.0019 -3.5934 2.7500 O 0 0 0 0 0 0 -0.9313 -2.5009 0.0617 C 0 0 2 0 0 0 -0.2425 -2.8805 -0.6946 H 0 0 0 0 0 0 -1.0958 -0.9788 -0.2183 C 0 0 0 0 0 0 0.2169 -0.2317 -0.4558 C 0 0 0 0 0 0 1.1416 -0.8468 -1.0310 O 0 0 0 0 0 0 -2.2358 -3.2663 -0.1939 C 0 0 0 0 0 0 -2.1829 -4.5464 -0.7877 C 0 0 0 0 0 0 -3.3662 -5.2737 -1.0220 C 0 0 0 0 0 0 -4.6116 -4.7275 -0.6610 C 0 0 0 0 0 0 -4.6744 -3.4540 -0.0663 C 0 0 0 0 0 0 -3.4916 -2.7258 0.1670 C 0 0 0 0 0 0 -6.3076 -5.7729 -0.9959 Br 0 0 0 0 0 0 3.6381 -4.2523 5.2580 H 0 0 0 0 0 0 1.4855 -4.9374 6.3096 H 0 0 0 0 0 0 -0.6900 -4.5563 5.0977 H 0 0 0 0 0 0 3.6519 -3.1782 2.9866 H 0 0 0 0 0 0 1.6935 -3.2056 0.6629 H 0 0 0 0 0 0 1.5149 -1.6373 1.4749 H 0 0 0 0 0 0 -1.6380 -0.4906 0.5908 H 0 0 0 0 0 0 -1.6806 -0.8330 -1.1257 H 0 0 0 0 0 0 -1.2297 -4.9732 -1.0636 H 0 0 0 0 0 0 -3.3201 -6.2516 -1.4762 H 0 0 0 0 0 0 -5.6288 -3.0380 0.2177 H 0 0 0 0 0 0 -3.5509 -1.7573 0.6407 H 0 0 0 0 0 0 0.2778 0.9428 -0.0387 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03855980 > 11_R_8_16_13_12 > -2.46334 > 0.000111679 > 1 > 11_R_8_16_13_12 > 11_R_8_16_13_12 > ZINC03855980-318 $$$$ ZINC03855982 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1338 7.6941 2.0827 C 0 0 0 0 0 0 2.0863 6.2619 1.8618 N 0 0 0 0 0 0 1.7150 5.5727 0.7174 C 0 0 0 0 0 0 1.8500 4.2064 1.0526 C 0 0 0 0 0 0 2.3155 4.2066 2.4064 C 0 0 0 0 0 0 2.4463 5.4283 2.8750 N 0 0 0 0 0 0 1.5271 3.2689 0.0373 C 0 0 0 0 0 0 1.0938 3.7533 -1.2373 C 0 0 0 0 0 0 0.9967 5.1470 -1.4626 C 0 0 0 0 0 0 0.7118 2.8556 -2.3814 C 0 0 0 0 0 0 0.7798 1.6176 -2.2247 O 0 0 0 0 0 0 1.6369 1.9505 0.2937 N 0 0 0 0 0 0 0.8790 1.2681 1.3308 C 0 0 0 0 0 0 -0.3435 0.5383 0.7505 C 0 0 0 0 0 0 -1.1365 -0.0524 1.8110 N 0 0 0 0 0 0 -0.8698 -1.2540 2.4433 C 0 0 0 0 0 0 -1.8338 -1.4596 3.3897 C 0 0 0 0 0 0 -2.7277 -0.3542 3.3395 C 0 0 0 0 0 0 -2.2822 0.4928 2.3641 C 0 0 0 0 0 0 2.8507 8.1489 1.3987 H 0 0 0 0 0 0 1.1476 8.1268 1.9130 H 0 0 0 0 0 0 2.4398 7.9158 3.1067 H 0 0 0 0 0 0 2.5536 3.3543 3.0278 H 0 0 0 0 0 0 0.6705 5.5454 -2.4169 H 0 0 0 0 0 0 1.4589 1.4958 -0.6260 H 0 0 0 0 0 0 0.5475 1.9752 2.0915 H 0 0 0 0 0 0 1.5317 0.5509 1.8299 H 0 0 0 0 0 0 -0.9735 1.2232 0.1804 H 0 0 0 0 0 0 -0.0365 -0.2479 0.0584 H 0 0 0 0 0 0 -0.0176 -1.8555 2.1583 H 0 0 0 0 0 0 -1.8938 -2.3172 4.0445 H 0 0 0 0 0 0 -3.6071 -0.2001 3.9483 H 0 0 0 0 0 0 -2.6800 1.4329 2.0090 H 0 0 0 0 0 0 1.3054 6.0311 -0.4874 N 0 3 0 0 0 0 1.2306 7.0319 -0.6657 H 0 0 0 0 0 0 0.3319 3.4042 -3.4358 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 9 34 2 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03855982 > -12.7566 > 0.00014494 > 1 > ZINC03855982-319 $$$$ ZINC03855987 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2141 1.0500 0.0941 C 0 0 0 0 0 0 0.0478 1.6881 1.3506 O 0 0 0 0 0 0 -0.5818 2.9140 1.3759 C 0 0 0 0 0 0 -0.9940 3.6207 0.2198 C 0 0 0 0 0 0 -1.6379 4.8658 0.3430 C 0 0 0 0 0 0 -1.8670 5.4240 1.6139 C 0 0 0 0 0 0 -1.4486 4.7442 2.7803 C 0 0 0 0 0 0 -0.8208 3.4846 2.6421 C 0 0 0 0 0 0 -1.6844 5.2823 4.1544 C 0 0 0 0 0 0 -1.6274 4.5683 5.1590 O 0 0 0 0 0 0 -1.8160 6.7979 4.3512 C 0 0 0 0 0 0 -3.1075 7.2099 5.0915 C 0 0 1 0 0 0 -3.1928 6.6197 6.0048 H 0 0 0 0 0 0 -3.0957 8.6941 5.4669 C 0 0 0 0 0 0 -2.9797 9.6955 4.4757 C 0 0 0 0 0 0 -2.9470 11.0563 4.8365 C 0 0 0 0 0 0 -3.0262 11.4269 6.1920 C 0 0 0 0 0 0 -3.1414 10.4362 7.1855 C 0 0 0 0 0 0 -3.1754 9.0750 6.8243 C 0 0 0 0 0 0 -2.9804 13.0942 6.6367 Cl 0 0 0 0 0 0 -4.3552 6.9056 4.2452 C 0 0 0 0 0 0 -4.2728 7.1028 3.0118 O 0 0 0 0 0 0 0.6855 0.0789 0.2440 H 0 0 0 0 0 0 0.8594 1.6320 -0.5650 H 0 0 0 0 0 0 -0.7455 0.8790 -0.3959 H 0 0 0 0 0 0 -0.8400 3.2267 -0.7720 H 0 0 0 0 0 0 -1.9741 5.3944 -0.5366 H 0 0 0 0 0 0 -2.3944 6.3650 1.6742 H 0 0 0 0 0 0 -0.5146 2.9420 3.5252 H 0 0 0 0 0 0 -0.9585 7.1156 4.9409 H 0 0 0 0 0 0 -1.7415 7.3256 3.4037 H 0 0 0 0 0 0 -2.9384 9.4118 3.4328 H 0 0 0 0 0 0 -2.8694 11.8128 4.0709 H 0 0 0 0 0 0 -3.2088 10.7192 8.2247 H 0 0 0 0 0 0 -3.2729 8.3191 7.5898 H 0 0 0 0 0 0 -5.3612 6.4707 4.8432 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03855987 > 12_S_21_14_11_13 > -0.585746 > 5.15094e-05 > 1 > 12_S_21_14_11_13 > 12_S_21_14_11_13 > ZINC03855987-320 $$$$ ZINC03855996 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4286 -6.2582 2.8845 C 0 0 0 0 0 0 -0.5291 -5.4109 4.0180 C 0 0 0 0 0 0 -0.7675 -4.0251 3.8616 C 0 0 0 0 0 0 -0.8980 -3.5315 2.5523 C 0 0 0 0 0 0 -0.7985 -4.3552 1.4529 C 0 0 0 0 0 0 -0.5641 -5.7346 1.5774 C 0 0 0 0 0 0 -0.9894 -3.5159 0.2192 C 0 0 0 0 0 0 -1.1678 -2.1439 0.7545 N 0 0 0 0 0 0 -1.1456 -2.1366 2.1128 C 0 0 0 0 0 0 -1.2952 -1.1926 2.8914 O 0 0 0 0 0 0 -1.2181 -0.9450 -0.1211 C 0 0 2 0 0 0 -2.2582 -0.6200 -0.0576 H 0 0 0 0 0 0 -0.9236 -1.1844 -1.6292 C 0 0 0 0 0 0 -1.9730 -2.0338 -2.3423 C 0 0 0 0 0 0 -3.1720 -1.7225 -2.1857 O 0 0 0 0 0 0 -0.3574 0.1917 0.3794 C 0 0 0 0 0 0 -0.8507 1.4914 0.7035 C 0 0 0 0 0 0 0.1280 2.3509 1.1309 C 0 0 0 0 0 0 1.6920 1.5876 1.1432 S 0 0 0 0 0 0 1.0008 0.1000 0.5598 C 0 0 0 0 0 0 -0.2496 -7.3147 3.0186 H 0 0 0 0 0 0 -0.4250 -5.8261 5.0094 H 0 0 0 0 0 0 -0.8492 -3.3604 4.7096 H 0 0 0 0 0 0 -0.4949 -6.3670 0.7038 H 0 0 0 0 0 0 -1.8804 -3.8509 -0.3135 H 0 0 0 0 0 0 -0.1243 -3.5906 -0.4399 H 0 0 0 0 0 0 -0.9189 -0.2276 -2.1505 H 0 0 0 0 0 0 0.0669 -1.6137 -1.7746 H 0 0 0 0 0 0 -1.8989 1.7388 0.6140 H 0 0 0 0 0 0 0.0227 3.3789 1.4404 H 0 0 0 0 0 0 1.6283 -0.7599 0.3795 H 0 0 0 0 0 0 -1.5496 -3.0150 -2.9891 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03855996 > 11_R_8_16_13_12 > -6.58898 > 0.000111886 > 1 > 11_R_8_16_13_12 > 11_R_8_16_13_12 > ZINC03855996-321 $$$$ ZINC03855997 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.5467 -7.5423 -0.8719 C 0 0 0 0 0 0 -6.0132 -5.7914 -0.8127 S 0 0 0 0 0 0 -4.5316 -4.8570 -0.5625 C 0 0 0 0 0 0 -4.6242 -3.5626 -0.0179 C 0 0 0 0 0 0 -3.4603 -2.7992 0.1969 C 0 0 0 0 0 0 -2.1901 -3.3219 -0.1368 C 0 0 0 0 0 0 -2.1052 -4.6196 -0.6856 C 0 0 0 0 0 0 -3.2682 -5.3843 -0.9005 C 0 0 0 0 0 0 -0.9036 -2.5200 0.0983 C 0 0 1 0 0 0 -0.2113 -2.8962 -0.6564 H 0 0 0 0 0 0 -1.1021 -1.0067 -0.2059 C 0 0 0 0 0 0 0.1943 -0.2354 -0.4572 C 0 0 0 0 0 0 1.1292 -0.8375 -1.0299 O 0 0 0 0 0 0 -0.2444 -2.7703 1.4025 N 0 0 0 0 0 0 1.2295 -2.6373 1.4943 C 0 0 0 0 0 0 1.5543 -3.2241 2.8405 C 0 0 0 0 0 0 2.7959 -3.3903 3.4761 C 0 0 0 0 0 0 2.7966 -3.9723 4.7653 C 0 0 0 0 0 0 1.5816 -4.3677 5.3818 C 0 0 0 0 0 0 0.3455 -4.1861 4.7179 C 0 0 0 0 0 0 0.3733 -3.6045 3.4387 C 0 0 0 0 0 0 -0.7661 -3.3141 2.5336 C 0 0 0 0 0 0 -1.9366 -3.5769 2.8156 O 0 0 0 0 0 0 -6.4406 -8.1653 -0.8884 H 0 0 0 0 0 0 -4.9652 -7.7566 -1.7682 H 0 0 0 0 0 0 -4.9566 -7.8078 0.0056 H 0 0 0 0 0 0 -5.5880 -3.1550 0.2467 H 0 0 0 0 0 0 -3.5466 -1.8160 0.6347 H 0 0 0 0 0 0 -1.1405 -5.0312 -0.9436 H 0 0 0 0 0 0 -3.1728 -6.3690 -1.3277 H 0 0 0 0 0 0 -1.6537 -0.5178 0.5963 H 0 0 0 0 0 0 -1.6914 -0.8885 -1.1145 H 0 0 0 0 0 0 1.7353 -3.1723 0.6903 H 0 0 0 0 0 0 1.5403 -1.5928 1.4764 H 0 0 0 0 0 0 3.7121 -3.0779 2.9958 H 0 0 0 0 0 0 3.7325 -4.1128 5.2855 H 0 0 0 0 0 0 1.5984 -4.8087 6.3674 H 0 0 0 0 0 0 -0.5924 -4.4784 5.1678 H 0 0 0 0 0 0 0.2341 0.9444 -0.0524 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 39 -1 M END > ZINC03855997 > 9_R_14_6_11_10 > -1.79247 > 0.000104795 > 1 > 9_R_14_6_11_10 > 9_R_14_6_11_10 > ZINC03855997-322 $$$$ ZINC03856001 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.2842 1.7424 -0.1604 C 0 0 0 0 0 0 -0.7803 1.8821 1.2449 C 0 0 0 0 0 0 -0.1364 1.4765 2.4459 C 0 0 0 0 0 0 -1.0342 1.8337 3.4101 C 0 0 0 0 0 0 -2.1305 2.4242 2.8092 N 0 0 0 0 0 0 -1.9624 2.4470 1.4557 N 0 0 0 0 0 0 -3.2938 2.9716 3.3946 C 0 0 0 0 0 0 -4.5307 2.6187 3.0170 N 0 0 0 0 0 0 -5.5470 3.3119 3.6847 C 0 0 0 0 0 0 -5.0432 4.2579 4.5465 C 0 0 0 0 0 0 -3.3006 4.2951 4.5549 S 0 0 0 0 0 0 -6.9577 2.9950 3.4088 C 0 0 0 0 0 0 -7.9830 3.5068 4.2365 C 0 0 0 0 0 0 -9.3357 3.2124 3.9725 C 0 0 0 0 0 0 -9.6792 2.4017 2.8744 C 0 0 0 0 0 0 -8.6679 1.8853 2.0428 C 0 0 0 0 0 0 -7.3165 2.1810 2.3095 C 0 0 0 0 0 0 -0.8107 1.5757 4.8562 C 0 0 0 0 0 0 -1.7065 1.8559 5.6821 O 0 0 0 0 0 0 -0.9729 1.1444 -0.7565 H 0 0 0 0 0 0 0.6908 1.2568 -0.1854 H 0 0 0 0 0 0 -0.1865 2.7179 -0.6359 H 0 0 0 0 0 0 0.8136 0.9929 2.6140 H 0 0 0 0 0 0 -5.5820 4.9363 5.1840 H 0 0 0 0 0 0 -7.7359 4.1222 5.0878 H 0 0 0 0 0 0 -10.1080 3.6063 4.6165 H 0 0 0 0 0 0 -10.7151 2.1727 2.6720 H 0 0 0 0 0 0 -8.9228 1.2596 1.2002 H 0 0 0 0 0 0 -6.5476 1.7782 1.6649 H 0 0 0 0 0 0 0.2828 1.0765 5.2096 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03856001 > 13.9154 > 9.80676e-05 > 1 > ZINC03856001-323 $$$$ ZINC03856005 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4962 -8.3536 0.2277 C 0 0 0 0 0 0 -0.6065 -7.1236 0.0225 C 0 0 0 0 0 0 -1.4909 -5.5930 0.4382 S 0 0 0 0 0 0 -0.2148 -4.4102 0.1089 C 0 0 0 0 0 0 0.9899 -4.7375 -0.3453 N 0 0 0 0 0 0 1.6611 -3.5260 -0.4681 C 0 0 0 0 0 0 0.8315 -2.4935 -0.0992 C 0 0 0 0 0 0 -0.3759 -3.0848 0.3000 N 0 0 0 0 0 0 -1.5647 -2.4239 0.8243 C 0 0 0 0 0 0 1.1161 -1.0541 -0.1027 C 0 0 0 0 0 0 2.4233 -0.5857 0.0380 C 0 0 0 0 0 0 2.6986 0.7982 0.0287 C 0 0 0 0 0 0 1.5962 1.6895 -0.1559 C 0 0 0 0 0 0 1.7161 3.1028 -0.2326 C 0 0 0 0 0 0 0.5885 3.9245 -0.4146 C 0 0 0 0 0 0 -0.6850 3.3481 -0.5295 C 0 0 0 0 0 0 -0.8155 1.9505 -0.4676 C 0 0 0 0 0 0 0.3048 1.1118 -0.2875 C 0 0 0 0 0 0 0.0754 -0.2165 -0.2570 N 0 0 0 0 0 0 4.1433 1.2093 0.2166 C 0 0 0 0 0 0 4.4430 2.3621 0.5947 O 0 0 0 0 0 0 -1.8229 -8.4314 1.2649 H 0 0 0 0 0 0 -2.3846 -8.3033 -0.4022 H 0 0 0 0 0 0 -0.9586 -9.2679 -0.0236 H 0 0 0 0 0 0 -0.2724 -7.0715 -1.0146 H 0 0 0 0 0 0 0.2865 -7.1988 0.6445 H 0 0 0 0 0 0 2.6787 -3.4814 -0.8292 H 0 0 0 0 0 0 -2.1177 -1.9663 0.0042 H 0 0 0 0 0 0 -2.2148 -3.1238 1.3462 H 0 0 0 0 0 0 -1.2735 -1.6505 1.5350 H 0 0 0 0 0 0 3.2557 -1.2636 0.1699 H 0 0 0 0 0 0 2.6773 3.5862 -0.1569 H 0 0 0 0 0 0 0.7142 4.9969 -0.4643 H 0 0 0 0 0 0 -1.5544 3.9728 -0.6693 H 0 0 0 0 0 0 -1.7863 1.4937 -0.5633 H 0 0 0 0 0 0 5.0246 0.3403 0.0210 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856005 > -38.7528 > 5.13804e-05 > 1 > ZINC03856005-324 $$$$ ZINC03856005 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.5668 -8.4304 0.2793 C 0 0 0 0 0 0 -0.5802 -7.2751 0.0910 C 0 0 0 0 0 0 -1.3962 -5.6725 0.3376 S 0 0 0 0 0 0 -0.1836 -4.4032 0.1103 C 0 0 0 0 0 0 1.7537 -3.4255 -0.3326 C 0 0 0 0 0 0 0.8314 -2.4540 -0.0408 C 0 0 0 0 0 0 -0.3651 -3.0777 0.2439 N 0 0 0 0 0 0 -1.6497 -2.4727 0.6381 C 0 0 0 0 0 0 1.1048 -1.0054 -0.0494 C 0 0 0 0 0 0 2.4153 -0.5496 0.0401 C 0 0 0 0 0 0 2.7036 0.8270 -0.0071 C 0 0 0 0 0 0 1.6038 1.7278 -0.1451 C 0 0 0 0 0 0 1.7372 3.1379 -0.2343 C 0 0 0 0 0 0 0.6106 3.9697 -0.3674 C 0 0 0 0 0 0 -0.6734 3.4073 -0.4192 C 0 0 0 0 0 0 -0.8183 2.0113 -0.3432 C 0 0 0 0 0 0 0.3006 1.1639 -0.2111 C 0 0 0 0 0 0 0.0637 -0.1680 -0.1640 N 0 0 0 0 0 0 4.1645 1.2039 0.0859 C 0 0 0 0 0 0 4.5150 2.3574 0.4015 O 0 0 0 0 0 0 -1.9929 -8.4277 1.2834 H 0 0 0 0 0 0 -2.3914 -8.3670 -0.4318 H 0 0 0 0 0 0 -1.0767 -9.3934 0.1315 H 0 0 0 0 0 0 -0.1564 -7.3144 -0.9131 H 0 0 0 0 0 0 0.2417 -7.3748 0.8011 H 0 0 0 0 0 0 2.7983 -3.3360 -0.6063 H 0 0 0 0 0 0 -2.1088 -2.0101 -0.2362 H 0 0 0 0 0 0 -2.3302 -3.2127 1.0569 H 0 0 0 0 0 0 -1.4700 -1.7096 1.3964 H 0 0 0 0 0 0 3.2567 -1.2180 0.1536 H 0 0 0 0 0 0 2.7061 3.6129 -0.2032 H 0 0 0 0 0 0 0.7443 5.0414 -0.4281 H 0 0 0 0 0 0 -1.5397 4.0448 -0.5208 H 0 0 0 0 0 0 -1.8028 1.5768 -0.3907 H 0 0 0 0 0 0 4.9975 0.2893 -0.1205 O 0 5 0 0 0 0 1.0917 -4.6186 -0.2319 N 0 3 0 0 0 0 1.5039 -5.5276 -0.3950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 36 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03856005 > -68.0156 > 6.34904e-05 > 1 > ZINC03856005-325 $$$$ ZINC03856070 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.8454 -0.2287 0.3910 C 0 0 0 0 0 0 -6.1029 -0.8532 0.5265 C 0 0 0 0 0 0 -6.3297 -2.1407 -0.0083 C 0 0 0 0 0 0 -5.2760 -2.7950 -0.6824 C 0 0 0 0 0 0 -4.0183 -2.1750 -0.8201 C 0 0 0 0 0 0 -3.7959 -0.8892 -0.2846 C 0 0 0 0 0 0 -2.4305 -0.2460 -0.4483 C 0 0 0 0 0 0 -2.3451 1.0485 0.1385 O 0 0 0 0 0 0 -1.1592 1.7489 0.0637 C 0 0 0 0 0 0 -0.0058 1.2288 -0.5807 C 0 0 0 0 0 0 1.1874 1.9718 -0.6377 C 0 0 0 0 0 0 1.2490 3.2458 -0.0525 C 0 0 0 0 0 0 0.1182 3.7763 0.5892 C 0 0 0 0 0 0 -1.0869 3.0414 0.6541 C 0 0 0 0 0 0 -2.2299 3.6887 1.3555 C 0 0 0 0 0 0 -3.3527 3.2174 1.5175 O 0 0 0 0 0 0 2.9592 4.3155 -0.1318 Br 0 0 0 0 0 0 -7.6721 -2.8076 0.1362 C 0 0 0 0 0 0 -7.8297 -3.9493 -0.3530 O 0 0 0 0 0 0 -4.6979 0.7566 0.8092 H 0 0 0 0 0 0 -6.9097 -0.3522 1.0426 H 0 0 0 0 0 0 -5.4507 -3.7802 -1.0912 H 0 0 0 0 0 0 -3.2279 -2.6946 -1.3394 H 0 0 0 0 0 0 -2.2189 -0.1835 -1.5167 H 0 0 0 0 0 0 -1.6942 -0.9093 0.0080 H 0 0 0 0 0 0 -0.0073 0.2543 -1.0440 H 0 0 0 0 0 0 2.0573 1.5644 -1.1309 H 0 0 0 0 0 0 0.1880 4.7589 1.0328 H 0 0 0 0 0 0 -1.9931 4.6790 1.7454 H 0 0 0 0 0 0 -8.5850 -2.2002 0.7395 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03856070 > 17.7092 > 0.000187021 > 1 > ZINC03856070-326 $$$$ ZINC03856092 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -11.1262 2.3690 2.3960 C 0 0 0 0 0 0 -9.6711 2.6339 2.7202 C 0 0 0 0 0 0 -8.6555 2.1159 1.8923 C 0 0 0 0 0 0 -7.3019 2.3568 2.1987 C 0 0 0 0 0 0 -6.9413 3.1163 3.3351 C 0 0 0 0 0 0 -7.9678 3.6293 4.1599 C 0 0 0 0 0 0 -9.3229 3.3901 3.8571 C 0 0 0 0 0 0 -5.5277 3.3762 3.6524 C 0 0 0 0 0 0 -5.0135 4.2721 4.5604 C 0 0 0 0 0 0 -3.2713 4.2524 4.6075 S 0 0 0 0 0 0 -3.2802 2.9769 3.3948 C 0 0 0 0 0 0 -4.5189 2.6760 2.9802 N 0 0 0 0 0 0 -2.1218 2.4121 2.8162 N 0 0 0 0 0 0 -1.0592 1.7642 3.4188 C 0 0 0 0 0 0 -0.1511 1.4131 2.4620 C 0 0 0 0 0 0 -0.7533 1.8834 1.2631 C 0 0 0 0 0 0 -1.9210 2.4792 1.4687 N 0 0 0 0 0 0 -0.2292 1.7790 -0.1351 C 0 0 0 0 0 0 -0.8771 1.4460 4.8588 C 0 0 0 0 0 0 -1.7820 1.7244 5.6753 O 0 0 0 0 0 0 -11.4515 1.4413 2.8673 H 0 0 0 0 0 0 -11.7596 3.1800 2.7561 H 0 0 0 0 0 0 -11.2734 2.2788 1.3195 H 0 0 0 0 0 0 -8.9038 1.5288 1.0204 H 0 0 0 0 0 0 -6.5325 1.9530 1.5556 H 0 0 0 0 0 0 -7.7203 4.2028 5.0396 H 0 0 0 0 0 0 -10.0905 3.7863 4.5054 H 0 0 0 0 0 0 -5.5452 4.9427 5.2121 H 0 0 0 0 0 0 0.7786 0.8925 2.6330 H 0 0 0 0 0 0 -0.9230 1.2267 -0.7683 H 0 0 0 0 0 0 0.7296 1.2622 -0.1567 H 0 0 0 0 0 0 -0.0887 2.7675 -0.5714 H 0 0 0 0 0 0 0.1918 0.8989 5.2168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856092 > 12.3009 > 0.000153308 > 1 > ZINC03856092-327 $$$$ ZINC03856196 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.7476 7.7089 5.0421 C 0 0 0 0 0 0 -3.1629 6.5094 4.3265 C 0 0 0 0 0 0 -3.1974 5.2371 4.9323 C 0 0 0 0 0 0 -2.6555 4.1215 4.2642 C 0 0 0 0 0 0 -2.0848 4.2609 2.9806 C 0 0 0 0 0 0 -2.0398 5.5431 2.3840 C 0 0 0 0 0 0 -2.5812 6.6596 3.0513 C 0 0 0 0 0 0 -1.5000 3.0617 2.2889 C 0 0 0 0 0 0 -1.0013 2.1468 2.9414 O 0 0 0 0 0 0 -1.6471 3.0642 0.9567 N 0 0 0 0 0 0 -1.1362 2.1282 -0.0544 C 0 0 1 0 0 0 -1.8597 1.3107 -0.0509 H 0 0 0 0 0 0 -1.1866 2.8133 -1.4418 C 0 0 0 0 0 0 -1.1670 1.8372 -2.6208 C 0 0 0 0 0 0 -1.7605 0.7451 -2.4869 O 0 0 0 0 0 0 0.2324 1.5096 0.2444 C 0 0 0 0 0 0 1.3198 2.3265 0.6578 C 0 0 0 0 0 0 2.5887 1.7655 0.9283 C 0 0 0 0 0 0 2.7381 0.3798 0.7646 C 0 0 0 0 0 0 1.6909 -0.4175 0.3501 C 0 0 0 0 0 0 0.4222 0.1167 0.0748 C 0 0 0 0 0 0 2.1083 -1.7069 0.2672 O 0 0 0 0 0 0 3.4652 -1.6930 0.6214 C 0 0 0 0 0 0 3.8456 -0.3828 0.9540 O 0 0 0 0 0 0 -3.6733 7.5908 6.1234 H 0 0 0 0 0 0 -3.2190 8.6217 4.7661 H 0 0 0 0 0 0 -4.7990 7.8261 4.7792 H 0 0 0 0 0 0 -3.6360 5.1080 5.9110 H 0 0 0 0 0 0 -2.6774 3.1480 4.7344 H 0 0 0 0 0 0 -1.5808 5.6812 1.4154 H 0 0 0 0 0 0 -2.5426 7.6309 2.5798 H 0 0 0 0 0 0 -2.1663 3.8393 0.5835 H 0 0 0 0 0 0 -2.1117 3.3768 -1.5528 H 0 0 0 0 0 0 -0.3672 3.5232 -1.5520 H 0 0 0 0 0 0 1.1734 3.3900 0.7672 H 0 0 0 0 0 0 3.4166 2.3802 1.2451 H 0 0 0 0 0 0 -0.3832 -0.5129 -0.2766 H 0 0 0 0 0 0 3.6244 -2.3500 1.4764 H 0 0 0 0 0 0 4.0602 -2.0414 -0.2233 H 0 0 0 0 0 0 -0.6212 2.2454 -3.6680 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03856196 > 11_S_10_16_13_12 > -2.52415 > 0.000117496 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC03856196-328 $$$$ ZINC03856199 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9544 -0.2204 -0.9350 C 0 0 0 0 0 0 -4.9859 0.2770 -0.1175 C 0 0 0 0 0 0 -4.6714 1.0755 0.9985 C 0 0 0 0 0 0 -3.3305 1.3837 1.3024 C 0 0 0 0 0 0 -2.2865 0.8938 0.4797 C 0 0 0 0 0 0 -2.6122 0.0843 -0.6353 C 0 0 0 0 0 0 -0.8460 1.1870 0.7913 C 0 0 0 0 0 0 -0.4193 1.1326 1.9422 O 0 0 0 0 0 0 -0.1145 1.5184 -0.2841 N 0 0 0 0 0 0 1.3331 1.7318 -0.4204 C 0 0 2 0 0 0 1.4820 2.7703 -0.1183 H 0 0 0 0 0 0 1.7137 1.6024 -1.9155 C 0 0 0 0 0 0 3.0470 2.2596 -2.2792 C 0 0 0 0 0 0 3.3560 3.3193 -1.6925 O 0 0 0 0 0 0 2.2200 0.8732 0.4854 C 0 0 0 0 0 0 2.0157 -0.5306 0.5760 C 0 0 0 0 0 0 2.8344 -1.3325 1.4034 C 0 0 0 0 0 0 3.8586 -0.6964 2.1216 C 0 0 0 0 0 0 4.0718 0.6636 2.0278 C 0 0 0 0 0 0 3.2728 1.4803 1.2122 C 0 0 0 0 0 0 5.1230 1.0127 2.8131 O 0 0 0 0 0 0 5.5813 -0.1802 3.3910 C 0 0 0 0 0 0 4.7687 -1.2443 2.9674 O 0 0 0 0 0 0 -3.0769 2.1708 2.3755 F 0 0 0 0 0 0 -4.1897 -0.8401 -1.7887 H 0 0 0 0 0 0 -6.0164 0.0451 -0.3429 H 0 0 0 0 0 0 -5.4579 1.4604 1.6300 H 0 0 0 0 0 0 -1.8272 -0.3190 -1.2599 H 0 0 0 0 0 0 -0.6246 1.5993 -1.1462 H 0 0 0 0 0 0 1.7375 0.5561 -2.2190 H 0 0 0 0 0 0 0.9717 2.0974 -2.5400 H 0 0 0 0 0 0 1.2238 -0.9899 0.0048 H 0 0 0 0 0 0 2.6824 -2.3978 1.4784 H 0 0 0 0 0 0 3.4666 2.5401 1.1250 H 0 0 0 0 0 0 6.6096 -0.3597 3.0762 H 0 0 0 0 0 0 5.5405 -0.0968 4.4770 H 0 0 0 0 0 0 3.6927 1.7242 -3.2052 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03856199 > 10_R_9_15_12_11 > 6.34963 > 0.000102773 > 1 > 10_R_9_15_12_11 > 10_R_9_15_12_11 > ZINC03856199-329 $$$$ ZINC03856201 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3465 0.3872 2.1508 C 0 0 0 0 0 0 2.0131 1.7443 1.9690 C 0 0 0 0 0 0 1.8092 2.2519 0.6723 C 0 0 0 0 0 0 1.9423 1.4024 -0.4416 C 0 0 0 0 0 0 2.2785 0.0460 -0.2607 C 0 0 0 0 0 0 2.4750 -0.4784 1.0406 C 0 0 0 0 0 0 2.8505 -1.9211 1.2582 C 0 0 0 0 0 0 3.3948 -2.2667 2.3075 O 0 0 0 0 0 0 2.4886 -2.7596 0.2799 N 0 0 0 0 0 0 2.7159 -4.1902 0.0611 C 0 0 1 0 0 0 1.8073 -4.6658 0.4324 H 0 0 0 0 0 0 2.8007 -4.5340 -1.4515 C 0 0 0 0 0 0 1.6647 -3.9541 -2.3033 C 0 0 0 0 0 0 1.4342 -2.7261 -2.1993 O 0 0 0 0 0 0 3.8911 -4.8028 0.8222 C 0 0 0 0 0 0 5.2071 -4.3059 0.6220 C 0 0 0 0 0 0 6.3080 -4.8663 1.3089 C 0 0 0 0 0 0 6.0550 -5.9299 2.1888 C 0 0 0 0 0 0 4.7801 -6.4203 2.3841 C 0 0 0 0 0 0 3.6708 -5.8808 1.7138 C 0 0 0 0 0 0 4.8183 -7.4424 3.2768 O 0 0 0 0 0 0 6.1654 -7.5760 3.6473 C 0 0 0 0 0 0 6.9337 -6.6277 2.9531 O 0 0 0 0 0 0 1.4023 3.9144 0.4515 Cl 0 0 0 0 0 0 2.5051 0.0029 3.1486 H 0 0 0 0 0 0 1.9145 2.3955 2.8242 H 0 0 0 0 0 0 1.7854 1.7856 -1.4391 H 0 0 0 0 0 0 2.3761 -0.5849 -1.1349 H 0 0 0 0 0 0 1.9989 -2.3570 -0.5262 H 0 0 0 0 0 0 3.7330 -4.1604 -1.8723 H 0 0 0 0 0 0 2.8147 -5.6160 -1.5832 H 0 0 0 0 0 0 5.3623 -3.4820 -0.0592 H 0 0 0 0 0 0 7.3081 -4.4878 1.1646 H 0 0 0 0 0 0 2.6809 -6.2779 1.8792 H 0 0 0 0 0 0 6.2648 -7.4098 4.7203 H 0 0 0 0 0 0 6.5131 -8.5794 3.4004 H 0 0 0 0 0 0 1.0545 -4.7451 -3.0507 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03856201 > 10_S_9_15_12_11 > -15.023 > 8.54302e-05 > 1 > 10_S_9_15_12_11 > 10_S_9_15_12_11 > ZINC03856201-330 $$$$ ZINC03856293 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -6.0842 6.5194 -0.1722 C 0 0 0 0 0 0 -4.8228 5.6826 -0.1825 C 0 0 0 0 0 0 -3.5806 6.2669 -0.4770 C 0 0 0 0 0 0 -2.4277 5.4651 -0.4883 C 0 0 0 0 0 0 -2.4854 4.0843 -0.2064 C 0 0 0 0 0 0 -3.7359 3.4870 0.1056 C 0 0 0 0 0 0 -4.8964 4.3050 0.1008 C 0 0 0 0 0 0 -3.7422 2.0861 0.3888 C 0 0 0 0 0 0 -2.5121 1.4001 0.3083 C 0 0 0 0 0 0 -1.3344 2.0775 -0.0184 C 0 0 0 0 0 0 -1.3252 3.4007 -0.2610 N 0 0 0 0 0 0 -0.0304 1.3855 -0.1247 C 0 0 0 0 0 0 0.0363 0.0211 -0.5247 C 0 0 0 0 0 0 1.2690 -0.6642 -0.6253 C 0 0 0 0 0 0 2.4369 0.0469 -0.3156 C 0 0 0 0 0 0 2.3928 1.3684 0.0734 C 0 0 0 0 0 0 1.1789 2.0646 0.1787 C 0 0 0 0 0 0 3.6530 1.8135 0.3125 O 0 0 0 0 0 0 4.4987 0.7212 0.0626 C 0 0 0 0 0 0 3.7247 -0.3811 -0.3346 O 0 0 0 0 0 0 -4.9579 1.2676 0.7685 C 0 0 0 0 0 0 -5.9810 1.8094 1.2396 O 0 0 0 0 0 0 -6.6126 6.4106 -1.1193 H 0 0 0 0 0 0 -6.7488 6.1946 0.6294 H 0 0 0 0 0 0 -5.8585 7.5744 -0.0179 H 0 0 0 0 0 0 -3.5074 7.3209 -0.6987 H 0 0 0 0 0 0 -1.4698 5.8991 -0.7205 H 0 0 0 0 0 0 -5.8671 3.8855 0.3120 H 0 0 0 0 0 0 -2.5144 0.3409 0.5237 H 0 0 0 0 0 0 -0.8757 -0.5060 -0.7663 H 0 0 0 0 0 0 1.3098 -1.6989 -0.9302 H 0 0 0 0 0 0 1.1636 3.0992 0.4873 H 0 0 0 0 0 0 5.2018 0.9787 -0.7300 H 0 0 0 0 0 0 5.0495 0.4723 0.9701 H 0 0 0 0 0 0 -4.8862 0.0238 0.6330 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856293 > -27.1844 > 6.79771e-05 > 1 > ZINC03856293-331 $$$$ ZINC03856299 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -5.9139 7.8333 -0.3456 C 0 0 0 0 0 0 -5.9635 6.4360 -0.1070 O 0 0 0 0 0 0 -4.7841 5.7251 -0.1355 C 0 0 0 0 0 0 -3.5241 6.2945 -0.4208 C 0 0 0 0 0 0 -2.3785 5.4829 -0.4385 C 0 0 0 0 0 0 -2.4500 4.1016 -0.1721 C 0 0 0 0 0 0 -3.7053 3.5145 0.1331 C 0 0 0 0 0 0 -4.8577 4.3454 0.1355 C 0 0 0 0 0 0 -3.7232 2.1110 0.4011 C 0 0 0 0 0 0 -2.5000 1.4140 0.3119 C 0 0 0 0 0 0 -1.3162 2.0836 -0.0077 C 0 0 0 0 0 0 -1.2962 3.4095 -0.2348 N 0 0 0 0 0 0 -0.0185 1.3813 -0.1229 C 0 0 0 0 0 0 0.0355 0.0204 -0.5367 C 0 0 0 0 0 0 1.2621 -0.6745 -0.6462 C 0 0 0 0 0 0 2.4366 0.0231 -0.3313 C 0 0 0 0 0 0 2.4048 1.3409 0.0711 C 0 0 0 0 0 0 1.1972 2.0467 0.1853 C 0 0 0 0 0 0 3.6692 1.7726 0.3126 O 0 0 0 0 0 0 4.5049 0.6753 0.0507 C 0 0 0 0 0 0 3.7206 -0.4159 -0.3567 O 0 0 0 0 0 0 -4.9449 1.3003 0.7744 C 0 0 0 0 0 0 -5.9537 1.8475 1.2675 O 0 0 0 0 0 0 -5.2950 8.3418 0.3948 H 0 0 0 0 0 0 -5.5393 8.0529 -1.3461 H 0 0 0 0 0 0 -6.9204 8.2447 -0.2726 H 0 0 0 0 0 0 -3.4112 7.3446 -0.6351 H 0 0 0 0 0 0 -1.4163 5.9104 -0.6650 H 0 0 0 0 0 0 -5.8341 3.9376 0.3437 H 0 0 0 0 0 0 -2.5127 0.3524 0.5156 H 0 0 0 0 0 0 -0.8813 -0.4964 -0.7821 H 0 0 0 0 0 0 1.2933 -1.7065 -0.9615 H 0 0 0 0 0 0 1.1918 3.0780 0.5046 H 0 0 0 0 0 0 5.2095 0.9344 -0.7399 H 0 0 0 0 0 0 5.0543 0.4123 0.9552 H 0 0 0 0 0 0 -4.8892 0.0588 0.6136 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856299 > -28.8127 > 0.000124846 > 1 > ZINC03856299-332 $$$$ ZINC03856302 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8418 -3.1516 0.6269 C 0 0 0 0 0 0 -3.5761 -2.3354 0.4333 C 0 0 0 0 0 0 -3.6777 -0.9354 0.4148 C 0 0 0 0 0 0 -2.5345 -0.1419 0.2366 C 0 0 0 0 0 0 -1.2535 -0.7228 0.0659 C 0 0 0 0 0 0 -0.0590 0.0402 -0.1219 C 0 0 0 0 0 0 1.1560 -0.6651 -0.2265 C 0 0 0 0 0 0 1.1760 -2.0588 -0.1689 C 0 0 0 0 0 0 0.0489 -2.7751 -0.0201 N 0 0 0 0 0 0 -1.1381 -2.1404 0.1004 C 0 0 0 0 0 0 -2.3046 -2.9409 0.2776 C 0 0 0 0 0 0 -2.1537 -4.4612 0.3022 C 0 0 0 0 0 0 2.4318 -2.8343 -0.2649 C 0 0 0 0 0 0 3.6739 -2.2772 0.1023 C 0 0 0 0 0 0 4.8374 -3.0505 -0.0120 C 0 0 0 0 0 0 4.8407 -4.3206 -0.4583 N 0 0 0 0 0 0 3.6586 -4.8589 -0.8101 C 0 0 0 0 0 0 2.4438 -4.1653 -0.7331 C 0 0 0 0 0 0 0.0206 1.5488 -0.2194 C 0 0 0 0 0 0 -0.9742 2.2280 -0.5521 O 0 0 0 0 0 0 -5.0139 -3.7970 -0.2346 H 0 0 0 0 0 0 -4.7647 -3.7679 1.5226 H 0 0 0 0 0 0 -5.7156 -2.5097 0.7402 H 0 0 0 0 0 0 -4.6335 -0.4458 0.5359 H 0 0 0 0 0 0 -2.6683 0.9282 0.2382 H 0 0 0 0 0 0 2.0613 -0.0926 -0.3687 H 0 0 0 0 0 0 -1.5105 -4.7515 1.1334 H 0 0 0 0 0 0 -3.0903 -5.0035 0.4032 H 0 0 0 0 0 0 -1.6786 -4.7981 -0.6196 H 0 0 0 0 0 0 3.7329 -1.2663 0.4781 H 0 0 0 0 0 0 5.7958 -2.6387 0.2677 H 0 0 0 0 0 0 3.6834 -5.8783 -1.1657 H 0 0 0 0 0 0 1.5200 -4.6405 -1.0275 H 0 0 0 0 0 0 1.1314 2.0857 -0.0002 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856302 > -83.6709 > 0.000103076 > 1 > ZINC03856302-333 $$$$ ZINC03856303 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6490 0.0024 -0.7948 C 0 0 0 0 0 0 -5.0217 -0.3002 0.5698 C 0 0 0 0 0 0 -3.6597 -0.9508 0.4323 C 0 0 0 0 0 0 -3.5218 -2.3457 0.5185 C 0 0 0 0 0 0 -2.2474 -2.9220 0.3903 C 0 0 0 0 0 0 -1.0996 -2.1326 0.1690 C 0 0 0 0 0 0 -1.2307 -0.7230 0.0624 C 0 0 0 0 0 0 -2.5221 -0.1512 0.2075 C 0 0 0 0 0 0 -0.0394 0.0315 -0.1694 C 0 0 0 0 0 0 1.1796 -0.6769 -0.2404 C 0 0 0 0 0 0 1.2086 -2.0688 -0.1133 C 0 0 0 0 0 0 0.0811 -2.7799 0.0764 N 0 0 0 0 0 0 2.4629 -2.8523 -0.1842 C 0 0 0 0 0 0 2.4819 -4.1786 -0.6663 C 0 0 0 0 0 0 3.6962 -4.8888 -0.7256 C 0 0 0 0 0 0 4.8651 -4.2431 -0.2956 C 0 0 0 0 0 0 4.8787 -2.9820 0.1684 N 0 0 0 0 0 0 3.7048 -2.3099 0.2151 C 0 0 0 0 0 0 0.0300 1.5332 -0.3488 C 0 0 0 0 0 0 -0.9750 2.1892 -0.6977 O 0 0 0 0 0 0 -6.6242 0.4751 -0.6819 H 0 0 0 0 0 0 -5.0148 0.6786 -1.3703 H 0 0 0 0 0 0 -5.7789 -0.9087 -1.3788 H 0 0 0 0 0 0 -5.6798 -0.9465 1.1511 H 0 0 0 0 0 0 -4.9143 0.6232 1.1408 H 0 0 0 0 0 0 -4.3850 -2.9722 0.6849 H 0 0 0 0 0 0 -2.1275 -3.9896 0.4637 H 0 0 0 0 0 0 -2.6629 0.9164 0.1494 H 0 0 0 0 0 0 2.0777 -0.0994 -0.4134 H 0 0 0 0 0 0 1.5678 -4.6512 -0.9946 H 0 0 0 0 0 0 3.7272 -5.9029 -1.0927 H 0 0 0 0 0 0 5.8159 -4.7545 -0.3246 H 0 0 0 0 0 0 3.7668 -1.3028 0.6001 H 0 0 0 0 0 0 1.1405 2.0882 -0.1790 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856303 > -49.4566 > 5.5927e-05 > 1 > ZINC03856303-334 $$$$ ZINC03856304 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.5907 0.1542 -0.8235 C 0 0 0 0 0 0 -5.0081 -0.2759 0.5267 C 0 0 0 0 0 0 -3.6503 -0.9311 0.3717 C 0 0 0 0 0 0 -3.5307 -2.3298 0.3390 C 0 0 0 0 0 0 -2.2596 -2.9102 0.1972 C 0 0 0 0 0 0 -1.0966 -2.1209 0.0783 C 0 0 0 0 0 0 -1.2092 -0.7063 0.0916 C 0 0 0 0 0 0 -2.4975 -0.1311 0.2502 C 0 0 0 0 0 0 -0.0041 0.0496 -0.0374 C 0 0 0 0 0 0 1.2060 -0.6686 -0.1348 C 0 0 0 0 0 0 1.2170 -2.0692 -0.1352 C 0 0 0 0 0 0 0.0723 -2.7761 -0.0354 N 0 0 0 0 0 0 2.4715 -2.8660 -0.2459 C 0 0 0 0 0 0 2.4740 -4.2805 -0.2259 C 0 0 0 0 0 0 3.6878 -4.9746 -0.3329 C 0 0 0 0 0 0 4.8759 -4.2390 -0.4577 C 0 0 0 0 0 0 4.7894 -2.8379 -0.4694 C 0 0 0 0 0 0 3.6283 -2.1732 -0.3677 N 0 0 0 0 0 0 0.0831 1.5600 -0.0790 C 0 0 0 0 0 0 -0.8988 2.2510 -0.4283 O 0 0 0 0 0 0 -4.9316 0.8692 -1.3186 H 0 0 0 0 0 0 -5.7136 -0.7002 -1.4890 H 0 0 0 0 0 0 -6.5632 0.6291 -0.6976 H 0 0 0 0 0 0 -5.6908 -0.9612 1.0296 H 0 0 0 0 0 0 -4.9071 0.5924 1.1797 H 0 0 0 0 0 0 -4.4056 -2.9564 0.4247 H 0 0 0 0 0 0 -2.1557 -3.9819 0.1790 H 0 0 0 0 0 0 -2.6233 0.9396 0.2822 H 0 0 0 0 0 0 2.1302 -0.1117 -0.2182 H 0 0 0 0 0 0 1.5425 -4.8175 -0.1281 H 0 0 0 0 0 0 3.7059 -6.0542 -0.3190 H 0 0 0 0 0 0 5.8325 -4.7310 -0.5425 H 0 0 0 0 0 0 5.6802 -2.2346 -0.5637 H 0 0 0 0 0 0 1.1812 2.0901 0.2064 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856304 > -72.2734 > 7.60135e-05 > 1 > ZINC03856304-335 $$$$ ZINC03856335 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.8986 -5.5054 -0.3272 C 0 0 0 0 0 0 3.2945 -4.1332 -0.1205 C 0 0 0 0 0 0 3.6898 -3.3676 0.9937 C 0 0 0 0 0 0 3.2003 -2.0599 1.1619 C 0 0 0 0 0 0 2.3300 -1.5016 0.2054 C 0 0 0 0 0 0 1.9053 -2.2791 -0.8911 C 0 0 0 0 0 0 2.3868 -3.5931 -1.0551 C 0 0 0 0 0 0 1.8821 -0.1243 0.3562 C 0 0 0 0 0 0 0.9490 0.3168 1.2619 C 0 0 0 0 0 0 0.6242 2.0188 1.1997 S 0 0 0 0 0 0 1.7978 2.2173 -0.0910 C 0 0 0 0 0 0 2.4132 0.9771 -0.4453 C 0 0 0 0 0 0 3.3811 1.1234 -1.4794 C 0 0 0 0 0 0 3.6239 2.3217 -2.0465 N 0 0 0 0 0 0 2.9629 3.3793 -1.5997 C 0 0 0 0 0 0 2.0406 3.4378 -0.6455 N 0 0 0 0 0 0 4.3315 -0.1980 -2.1602 S 0 0 0 0 0 0 5.5905 -0.5541 -0.8952 C 0 0 0 0 0 0 6.2538 -1.9284 -1.1009 C 0 0 0 0 0 0 7.0670 -2.3663 0.1190 C 0 0 0 0 0 0 7.3863 -1.4961 0.9597 O 0 0 0 0 0 0 3.5811 -6.1843 0.4636 H 0 0 0 0 0 0 3.6125 -5.9295 -1.2892 H 0 0 0 0 0 0 4.9881 -5.4327 -0.3002 H 0 0 0 0 0 0 4.4178 -3.7588 1.6916 H 0 0 0 0 0 0 3.5493 -1.4692 1.9963 H 0 0 0 0 0 0 1.2389 -1.8565 -1.6276 H 0 0 0 0 0 0 2.0879 -4.1673 -1.9188 H 0 0 0 0 0 0 0.4229 -0.2945 1.9801 H 0 0 0 0 0 0 3.1994 4.3165 -2.0817 H 0 0 0 0 0 0 6.3450 0.2324 -0.9077 H 0 0 0 0 0 0 5.1218 -0.5070 0.0865 H 0 0 0 0 0 0 5.4938 -2.6871 -1.2810 H 0 0 0 0 0 0 6.9068 -1.9157 -1.9718 H 0 0 0 0 0 0 7.3537 -3.5807 0.1923 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856335 > -43.7792 > 0.000116141 > 1 > ZINC03856335-336 $$$$ ZINC03856338 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.7940 5.9499 0.5430 C 0 0 0 0 0 0 3.3591 5.9298 -0.7480 C 0 0 0 0 0 0 3.7167 4.7056 -1.3544 C 0 0 0 0 0 0 3.4947 3.5014 -0.6535 C 0 0 0 0 0 0 2.9320 3.5137 0.6404 C 0 0 0 0 0 0 2.5858 4.7424 1.2376 C 0 0 0 0 0 0 2.7479 2.3483 1.3394 O 0 0 0 0 0 0 1.8464 1.4487 0.8330 C 0 0 0 0 0 0 2.2484 0.2160 0.2650 C 0 0 0 0 0 0 3.5353 -0.4184 0.0356 C 0 0 0 0 0 0 3.3824 -1.6450 -0.5695 C 0 0 0 0 0 0 1.7313 -2.0902 -0.8903 S 0 0 0 0 0 0 1.1606 -0.5863 -0.1871 C 0 0 0 0 0 0 -0.1640 -0.2783 -0.0973 N 0 0 0 0 0 0 -0.3608 0.9089 0.4685 C 0 0 0 0 0 0 0.5371 1.7599 0.9497 N 0 0 0 0 0 0 4.5115 -2.5496 -0.9443 C 0 0 0 0 0 0 5.8680 -1.8220 -0.9231 C 0 0 0 0 0 0 6.0028 -0.9076 0.3097 C 0 0 0 0 0 0 4.8887 0.1560 0.3609 C 0 0 0 0 0 0 4.3326 4.6805 -2.7258 C 0 0 0 0 0 0 4.6555 3.5751 -3.2161 O 0 0 0 0 0 0 2.5257 6.8920 0.9958 H 0 0 0 0 0 0 3.5284 6.8503 -1.2892 H 0 0 0 0 0 0 3.7666 2.5713 -1.1298 H 0 0 0 0 0 0 2.1559 4.7542 2.2274 H 0 0 0 0 0 0 -1.3923 1.2117 0.5723 H 0 0 0 0 0 0 4.3375 -2.9797 -1.9312 H 0 0 0 0 0 0 4.5382 -3.3841 -0.2434 H 0 0 0 0 0 0 5.9505 -1.2016 -1.8174 H 0 0 0 0 0 0 6.6861 -2.5407 -0.9694 H 0 0 0 0 0 0 6.9791 -0.4219 0.3246 H 0 0 0 0 0 0 5.9498 -1.5229 1.2084 H 0 0 0 0 0 0 5.1297 0.9393 -0.3590 H 0 0 0 0 0 0 4.8837 0.6392 1.3384 H 0 0 0 0 0 0 4.5073 5.7646 -3.3257 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856338 > -25.1901 > 6.46638e-05 > 1 > ZINC03856338-337 $$$$ ZINC03856433 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.3785 2.6896 -0.7217 C 0 0 0 0 0 0 0.3547 2.0129 -1.4197 C 0 0 0 0 0 0 -0.9931 2.2139 -1.0638 C 0 0 0 0 0 0 -1.2911 3.0980 -0.0113 C 0 0 0 0 0 0 -0.2857 3.7855 0.7036 C 0 0 0 0 0 0 1.0613 3.5710 0.3353 C 0 0 0 0 0 0 -0.8535 4.5757 1.6894 N 0 0 0 0 0 0 -2.1440 4.4262 1.6223 N 0 0 0 0 0 0 -2.4364 3.5534 0.6155 N 0 0 0 0 0 0 -3.8231 3.1945 0.3765 C 0 0 0 0 0 0 -4.1921 3.5102 -0.9937 N 0 0 0 0 0 0 -5.4654 3.5900 -1.4195 C 0 0 0 0 0 0 -6.3366 4.4880 -0.7640 C 0 0 0 0 0 0 -7.6766 4.6114 -1.1704 C 0 0 0 0 0 0 -8.1577 3.8356 -2.2379 C 0 0 0 0 0 0 -7.2994 2.9392 -2.8966 C 0 0 0 0 0 0 -5.9475 2.7963 -2.5066 C 0 0 0 0 0 0 -5.0933 1.7955 -3.2584 C 0 0 0 0 0 0 -3.8940 1.6409 -2.9252 O 0 0 0 0 0 0 -9.8038 3.9889 -2.7338 Cl 0 0 0 0 0 0 2.4096 2.5340 -1.0008 H 0 0 0 0 0 0 0.5942 1.3434 -2.2334 H 0 0 0 0 0 0 -1.7850 1.7068 -1.5988 H 0 0 0 0 0 0 1.8453 4.0871 0.8674 H 0 0 0 0 0 0 -3.9354 2.1221 0.5411 H 0 0 0 0 0 0 -4.4629 3.7109 1.0922 H 0 0 0 0 0 0 -3.7312 2.8654 -1.6630 H 0 0 0 0 0 0 -5.9737 5.1018 0.0460 H 0 0 0 0 0 0 -8.3335 5.3038 -0.6677 H 0 0 0 0 0 0 -7.6773 2.3445 -3.7157 H 0 0 0 0 0 0 -5.6112 1.1380 -4.1885 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03856433 > 18.6204 > 0.000133196 > 1 > ZINC03856433-338 $$$$ ZINC03856483 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.1949 2.0443 4.8689 C 0 0 0 0 0 0 2.1746 2.7022 3.9647 C 0 0 0 0 0 0 2.6026 3.4383 2.8389 C 0 0 0 0 0 0 1.6554 4.0315 1.9808 C 0 0 0 0 0 0 0.2819 3.8787 2.2446 C 0 0 0 0 0 0 -0.1527 3.1452 3.3662 C 0 0 0 0 0 0 0.7952 2.5568 4.2274 C 0 0 0 0 0 0 -0.9229 4.6375 1.1519 S 0 0 0 0 0 0 -0.5037 6.0212 0.8801 O 0 0 0 0 0 0 -2.2702 4.3713 1.6812 O 0 0 0 0 0 0 -0.7705 3.7744 -0.3093 N 0 0 2 0 0 0 -1.0191 2.3425 -0.2894 C 0 0 1 0 0 0 -1.3904 2.0265 0.6856 H 0 0 0 0 0 0 -2.0097 1.9210 -1.3917 C 0 0 0 0 0 0 -3.4461 2.3406 -1.1116 C 0 0 0 0 0 0 -4.3741 1.4009 -0.6148 C 0 0 0 0 0 0 -5.7030 1.7891 -0.3535 C 0 0 0 0 0 0 -6.1083 3.1173 -0.5844 C 0 0 0 0 0 0 -5.1849 4.0586 -1.0763 C 0 0 0 0 0 0 -3.8571 3.6705 -1.3416 C 0 0 0 0 0 0 -7.3875 3.4873 -0.3349 F 0 0 0 0 0 0 0.3385 1.6786 -0.5076 C 0 0 0 0 0 0 1.2970 2.4725 -0.6811 O 0 0 0 0 0 0 4.1030 2.6444 4.9287 H 0 0 0 0 0 0 2.8024 1.9205 5.8782 H 0 0 0 0 0 0 3.4574 1.0611 4.4771 H 0 0 0 0 0 0 3.6537 3.5334 2.6099 H 0 0 0 0 0 0 1.9678 4.5715 1.0988 H 0 0 0 0 0 0 -1.2104 3.0313 3.5511 H 0 0 0 0 0 0 0.4573 1.9826 5.0773 H 0 0 0 0 0 0 0.2382 3.7212 -0.5599 H 0 0 0 0 0 0 -1.6926 2.3327 -2.3503 H 0 0 0 0 0 0 -1.9803 0.8370 -1.5145 H 0 0 0 0 0 0 -4.0642 0.3829 -0.4274 H 0 0 0 0 0 0 -6.4121 1.0713 0.0291 H 0 0 0 0 0 0 -5.4916 5.0800 -1.2408 H 0 0 0 0 0 0 -3.1422 4.3983 -1.6992 H 0 0 0 0 0 0 0.3989 0.4342 -0.4966 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03856483 > 12_S_11_22_14_13 > -54.1758 > 0.00010476 > 1 > 11_S_8_12_31 > 12_S_11_22_14_13 > 11_S_8_12_31 > 12_S_11_22_14_13 > ZINC03856483-339 $$$$ ZINC03856495 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6312 8.0486 -0.4267 C 0 0 0 0 0 0 1.7656 6.9391 -0.4221 C 0 0 0 0 0 0 2.2292 5.7072 0.0775 C 0 0 0 0 0 0 3.5524 5.6508 0.5691 C 0 0 0 0 0 0 4.3827 6.7191 0.5806 N 0 0 0 0 0 0 3.9289 7.8829 0.0834 C 0 0 0 0 0 0 1.3090 4.5205 0.1260 C 0 0 0 0 0 0 0.0928 4.7057 0.2066 O 0 0 0 0 0 0 1.8963 3.3209 0.0037 N 0 0 0 0 0 0 1.3786 2.0660 0.0345 C 0 0 0 0 0 0 2.1365 0.9079 -0.0408 C 0 0 0 0 0 0 1.3307 -0.2856 0.0222 C 0 0 0 0 0 0 -0.0109 -0.0150 0.1240 C 0 0 0 0 0 0 -0.3283 1.6900 0.1598 S 0 0 0 0 0 0 -1.1045 -1.0278 0.1867 C 0 0 0 0 0 0 -0.6244 -2.4056 -0.2983 C 0 0 0 0 0 0 0.7509 -2.7557 0.2998 C 0 0 0 0 0 0 1.8326 -1.7078 -0.0424 C 0 0 0 0 0 0 3.6433 0.9329 -0.1802 C 0 0 0 0 0 0 4.2385 2.0397 -0.1724 O 0 0 0 0 0 0 2.3064 9.0038 -0.8091 H 0 0 0 0 0 0 0.7575 7.0350 -0.7992 H 0 0 0 0 0 0 3.9583 4.7388 0.9829 H 0 0 0 0 0 0 4.6200 8.7126 0.1001 H 0 0 0 0 0 0 2.9158 3.2729 -0.0966 H 0 0 0 0 0 0 -1.4516 -1.1033 1.2174 H 0 0 0 0 0 0 -1.9578 -0.6972 -0.4060 H 0 0 0 0 0 0 -1.3618 -3.1710 -0.0570 H 0 0 0 0 0 0 -0.5343 -2.3892 -1.3853 H 0 0 0 0 0 0 0.6487 -2.8030 1.3845 H 0 0 0 0 0 0 1.0780 -3.7448 -0.0206 H 0 0 0 0 0 0 2.6800 -1.8443 0.6304 H 0 0 0 0 0 0 2.2197 -1.8981 -1.0440 H 0 0 0 0 0 0 4.2861 -0.1320 -0.3081 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856495 > -10.6128 > 6.62014e-05 > 1 > ZINC03856495-340 $$$$ ZINC03856532 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2212 3.5584 -1.1187 C 0 0 0 0 0 0 1.1544 3.0180 -0.0257 C 0 0 1 0 0 0 0.6622 3.0423 0.9462 H 0 0 0 0 0 0 1.5864 1.5712 -0.3113 C 0 0 0 0 0 0 2.8126 1.3835 -0.5166 O 0 0 0 0 0 0 2.3936 3.7591 0.0394 N 0 0 0 0 0 0 2.8199 4.9701 0.5296 C 0 0 0 0 0 0 4.0911 5.3648 0.5669 N 0 0 0 0 0 0 4.2626 6.6374 1.1269 C 0 0 0 0 0 0 3.0629 7.1896 1.5162 C 0 0 0 0 0 0 1.7037 6.1457 1.1982 S 0 0 0 0 0 0 5.6111 7.2187 1.2366 C 0 0 0 0 0 0 5.7848 8.5602 1.6430 C 0 0 0 0 0 0 7.0726 9.1216 1.7542 C 0 0 0 0 0 0 8.2212 8.3469 1.4599 C 0 0 0 0 0 0 8.0474 7.0096 1.0553 C 0 0 0 0 0 0 6.7597 6.4501 0.9442 C 0 0 0 0 0 0 9.5151 8.8137 1.5419 O 0 0 0 0 0 0 9.7160 10.1603 1.9430 C 0 0 0 0 0 0 -0.0608 4.5924 -0.9279 H 0 0 0 0 0 0 0.6970 3.5065 -2.0983 H 0 0 0 0 0 0 -0.6911 2.9627 -1.1656 H 0 0 0 0 0 0 3.0727 3.0121 -0.1899 H 0 0 0 0 0 0 2.8890 8.1453 1.9783 H 0 0 0 0 0 0 4.9276 9.1742 1.8693 H 0 0 0 0 0 0 7.1505 10.1508 2.0669 H 0 0 0 0 0 0 8.9112 6.4031 0.8265 H 0 0 0 0 0 0 6.6569 5.4200 0.6321 H 0 0 0 0 0 0 9.2481 10.8573 1.2464 H 0 0 0 0 0 0 9.3308 10.3382 2.9479 H 0 0 0 0 0 0 10.7843 10.3755 1.9567 H 0 0 0 0 0 0 0.6972 0.6975 -0.3132 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856532 > 2_S_6_4_1_3 > -46.5339 > 0.000129556 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03856532-341 $$$$ ZINC03856534 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -9.8769 0.5531 0.0579 C 0 0 0 0 0 0 -8.7154 -0.2625 0.0454 O 0 0 0 0 0 0 -7.4856 0.3591 0.0427 C 0 0 0 0 0 0 -6.3485 -0.4709 0.0304 C 0 0 0 0 0 0 -5.0522 0.0798 0.0267 C 0 0 0 0 0 0 -4.8619 1.4798 0.0354 C 0 0 0 0 0 0 -6.0028 2.3127 0.0477 C 0 0 0 0 0 0 -7.3005 1.7633 0.0513 C 0 0 0 0 0 0 -3.5083 2.0610 0.0317 C 0 0 0 0 0 0 -3.1515 3.3912 0.0397 C 0 0 0 0 0 0 -1.4247 3.6289 0.0311 S 0 0 0 0 0 0 -1.2315 1.8869 0.0166 C 0 0 0 0 0 0 -2.3851 1.2234 0.0185 N 0 0 0 0 0 0 0.0063 1.2936 0.0046 N 0 0 0 0 0 0 1.3834 1.7349 -0.0005 C 0 0 0 0 0 0 2.2901 0.5068 -0.0155 C 0 0 0 0 0 0 1.7062 -0.6050 -0.0205 O 0 0 0 0 0 0 -9.9169 1.1754 0.9529 H 0 0 0 0 0 0 -9.9273 1.1878 -0.8278 H 0 0 0 0 0 0 -10.7622 -0.0825 0.0586 H 0 0 0 0 0 0 -6.4693 -1.5440 0.0236 H 0 0 0 0 0 0 -4.1982 -0.5831 0.0172 H 0 0 0 0 0 0 -5.8926 3.3854 0.0545 H 0 0 0 0 0 0 -8.1376 2.4432 0.0609 H 0 0 0 0 0 0 -3.7948 4.2531 0.0502 H 0 0 0 0 0 0 0.1048 0.2700 -0.0039 H 0 0 0 0 0 0 1.5872 2.3426 -0.8812 H 0 0 0 0 0 0 1.5981 2.3289 0.8870 H 0 0 0 0 0 0 3.5220 0.6996 -0.0216 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03856534 > -39.0509 > 0.000100762 > 1 > ZINC03856534-342 $$$$ ZINC03856539 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9150 3.5022 -0.9184 C 0 0 0 0 0 0 0.5306 3.6862 -0.4381 C 0 0 1 0 0 0 0.5123 4.3694 0.4104 H 0 0 0 0 0 0 1.2237 2.3640 -0.0109 C 0 0 1 0 0 0 0.6978 1.9002 0.8238 H 0 0 0 0 0 0 1.3816 1.3303 -1.1350 C 0 0 0 0 0 0 2.3329 1.5494 -1.9254 O 0 0 0 0 0 0 2.5911 2.6472 0.3679 N 0 0 0 0 0 0 3.2351 3.3079 1.3851 C 0 0 0 0 0 0 4.5544 3.4706 1.4558 N 0 0 0 0 0 0 4.9675 4.1786 2.5920 C 0 0 0 0 0 0 3.9009 4.5391 3.3846 C 0 0 0 0 0 0 2.3704 4.0115 2.7389 S 0 0 0 0 0 0 6.3982 4.4466 2.8138 C 0 0 0 0 0 0 6.8458 4.9954 4.0358 C 0 0 0 0 0 0 8.2130 5.2586 4.2532 C 0 0 0 0 0 0 9.1673 4.9773 3.2450 C 0 0 0 0 0 0 8.7204 4.4309 2.0268 C 0 0 0 0 0 0 7.3537 4.1678 1.8113 C 0 0 0 0 0 0 10.5207 5.2028 3.3716 O 0 0 0 0 0 0 10.9968 5.7454 4.5937 C 0 0 0 0 0 0 1.2707 4.3130 -1.4696 O 0 0 0 0 0 0 -1.5202 3.0256 -0.1476 H 0 0 0 0 0 0 -1.3723 4.4603 -1.1632 H 0 0 0 0 0 0 -0.9620 2.8724 -1.8078 H 0 0 0 0 0 0 3.1283 2.2673 -0.4184 H 0 0 0 0 0 0 3.9152 5.0891 4.3091 H 0 0 0 0 0 0 6.1414 5.2152 4.8225 H 0 0 0 0 0 0 8.5028 5.6763 5.2044 H 0 0 0 0 0 0 9.4331 4.2095 1.2462 H 0 0 0 0 0 0 7.0395 3.7489 0.8655 H 0 0 0 0 0 0 12.0791 5.8601 4.5384 H 0 0 0 0 0 0 10.5700 6.7308 4.7849 H 0 0 0 0 0 0 10.7776 5.0858 5.4344 H 0 0 0 0 0 0 1.7404 3.5954 -1.8983 H 0 0 0 0 0 0 0.6121 0.3498 -1.1506 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856539 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > -44.8326 > 0.000139127 > 1 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > ZINC03856539-343 $$$$ ZINC03856540 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1001 5.4851 2.1773 C 0 0 0 0 0 0 2.9088 5.5357 0.6549 C 0 0 2 0 0 0 2.6779 6.5608 0.3591 H 0 0 0 0 0 0 1.7791 4.6127 0.1388 C 0 0 1 0 0 0 0.8544 4.8038 0.6837 H 0 0 0 0 0 0 1.5022 4.8057 -1.3617 C 0 0 0 0 0 0 2.5039 4.7496 -2.1137 O 0 0 0 0 0 0 2.2038 3.2422 0.3556 N 0 0 0 0 0 0 1.5418 2.0430 0.2198 C 0 0 0 0 0 0 2.1565 0.8616 0.1980 N 0 0 0 0 0 0 1.2763 -0.2172 0.0373 C 0 0 0 0 0 0 -0.0338 0.1979 -0.0417 C 0 0 0 0 0 0 -0.2025 1.9289 0.0693 S 0 0 0 0 0 0 1.7990 -1.5923 -0.0198 C 0 0 0 0 0 0 0.9207 -2.6970 0.0331 C 0 0 0 0 0 0 1.4131 -4.0161 -0.0250 C 0 0 0 0 0 0 2.8039 -4.2587 -0.1394 C 0 0 0 0 0 0 3.6787 -3.1569 -0.1933 C 0 0 0 0 0 0 3.1850 -1.8391 -0.1352 C 0 0 0 0 0 0 3.3712 -5.5130 -0.2024 O 0 0 0 0 0 0 2.5077 -6.6391 -0.1711 C 0 0 0 0 0 0 4.1258 5.1635 0.0305 O 0 0 0 0 0 0 3.3760 4.4845 2.5105 H 0 0 0 0 0 0 3.8855 6.1709 2.4935 H 0 0 0 0 0 0 2.1810 5.7656 2.6909 H 0 0 0 0 0 0 3.1803 3.2006 0.1012 H 0 0 0 0 0 0 -0.9175 -0.4002 -0.1766 H 0 0 0 0 0 0 -0.1426 -2.5401 0.1235 H 0 0 0 0 0 0 0.7001 -4.8241 0.0208 H 0 0 0 0 0 0 4.7421 -3.3223 -0.2825 H 0 0 0 0 0 0 3.8789 -1.0118 -0.1833 H 0 0 0 0 0 0 1.9432 -6.6821 0.7612 H 0 0 0 0 0 0 1.8156 -6.6339 -1.0143 H 0 0 0 0 0 0 3.1024 -7.5499 -0.2386 H 0 0 0 0 0 0 3.8636 5.0426 -0.8931 H 0 0 0 0 0 0 0.3156 4.9578 -1.7166 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856540 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > -46.2122 > 7.77191e-05 > 1 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > ZINC03856540-344 $$$$ ZINC03856542 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.4239 1.8182 -0.9518 C 0 0 0 0 0 0 1.9330 1.5253 -0.7384 C 0 0 2 0 0 0 1.3736 2.1125 -1.4659 H 0 0 0 0 0 0 1.4239 1.8657 0.6885 C 0 0 2 0 0 0 1.5441 2.9279 0.9023 H 0 0 0 0 0 0 2.0811 1.0547 1.8144 C 0 0 0 0 0 0 1.6356 -0.1111 1.9560 O 0 0 0 0 0 0 0.0281 1.4996 0.7930 N 0 0 0 0 0 0 -1.1656 1.9319 0.2692 C 0 0 0 0 0 0 -2.3401 1.3496 0.5004 N 0 0 0 0 0 0 -3.4106 1.9801 -0.1472 C 0 0 0 0 0 0 -2.9951 3.0730 -0.8744 C 0 0 0 0 0 0 -1.2756 3.3386 -0.7722 S 0 0 0 0 0 0 -4.7771 1.4532 0.0041 C 0 0 0 0 0 0 -5.8852 2.1768 -0.4892 C 0 0 0 0 0 0 -7.1954 1.6763 -0.3519 C 0 0 0 0 0 0 -7.4255 0.4324 0.2851 C 0 0 0 0 0 0 -6.3204 -0.2888 0.7759 C 0 0 0 0 0 0 -5.0116 0.2130 0.6385 C 0 0 0 0 0 0 -8.6703 -0.1315 0.4619 O 0 0 0 0 0 0 -9.8010 0.5805 -0.0169 C 0 0 0 0 0 0 1.6975 0.1593 -1.0267 O 0 0 0 0 0 0 4.0471 1.2142 -0.2910 H 0 0 0 0 0 0 3.7226 1.6065 -1.9780 H 0 0 0 0 0 0 3.6454 2.8648 -0.7441 H 0 0 0 0 0 0 0.0564 0.6601 1.3810 H 0 0 0 0 0 0 -3.5912 3.7399 -1.4721 H 0 0 0 0 0 0 -5.7394 3.1289 -0.9745 H 0 0 0 0 0 0 -8.0069 2.2687 -0.7442 H 0 0 0 0 0 0 -6.4760 -1.2391 1.2648 H 0 0 0 0 0 0 -4.1822 -0.3631 1.0242 H 0 0 0 0 0 0 -9.8982 1.5500 0.4736 H 0 0 0 0 0 0 -9.7532 0.7237 -1.0972 H 0 0 0 0 0 0 -10.7035 0.0094 0.2002 H 0 0 0 0 0 0 1.6754 -0.2670 -0.1681 H 0 0 0 0 0 0 2.9446 1.6121 2.5197 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856542 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > -44.8326 > 0.000153906 > 1 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > ZINC03856542-345 $$$$ ZINC03856543 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.6554 -1.1930 -0.0326 C 0 0 0 0 0 0 6.2800 0.0880 -0.5150 O 0 0 0 0 0 0 4.9812 0.5023 -0.3141 C 0 0 0 0 0 0 4.6321 1.7751 -0.8041 C 0 0 0 0 0 0 3.3265 2.2781 -0.6428 C 0 0 0 0 0 0 2.3354 1.5161 0.0152 C 0 0 0 0 0 0 2.6854 0.2393 0.5075 C 0 0 0 0 0 0 3.9912 -0.2655 0.3465 C 0 0 0 0 0 0 0.9698 2.0387 0.1904 C 0 0 0 0 0 0 -0.0637 1.4935 0.9187 C 0 0 0 0 0 0 -1.5178 2.4520 0.8504 S 0 0 0 0 0 0 -0.6675 3.5874 -0.1805 C 0 0 0 0 0 0 0.5918 3.2357 -0.4318 N 0 0 0 0 0 0 -1.2670 4.7201 -0.6755 N 0 0 0 0 0 0 -2.5443 5.3898 -0.5454 C 0 0 1 0 0 0 -3.3413 4.7384 -0.9043 H 0 0 0 0 0 0 -2.8204 5.8244 0.9099 C 0 0 0 0 0 0 -1.6660 6.4094 1.4896 O 0 0 0 0 0 0 -2.4443 6.5820 -1.5057 C 0 0 0 0 0 0 -1.2828 7.0122 -1.7158 O 0 0 0 0 0 0 6.5449 -1.2587 1.0506 H 0 0 0 0 0 0 6.0711 -1.9835 -0.5055 H 0 0 0 0 0 0 7.7042 -1.3725 -0.2684 H 0 0 0 0 0 0 5.3734 2.3753 -1.3106 H 0 0 0 0 0 0 3.0877 3.2594 -1.0285 H 0 0 0 0 0 0 1.9506 -0.3685 1.0114 H 0 0 0 0 0 0 4.2062 -1.2466 0.7396 H 0 0 0 0 0 0 -0.0632 0.5889 1.5007 H 0 0 0 0 0 0 -0.7239 5.3973 -1.2270 H 0 0 0 0 0 0 -3.6390 6.5461 0.9271 H 0 0 0 0 0 0 -3.1338 4.9754 1.5158 H 0 0 0 0 0 0 -1.2160 6.8253 0.7585 H 0 0 0 0 0 0 -3.4986 7.0132 -2.0108 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856543 > 15_S_14_19_17_16 > -40.3556 > 5.25489e-05 > 1 > 15_S_14_19_17_16 > 15_S_14_19_17_16 > ZINC03856543-346 $$$$ ZINC03856548 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9146 3.4751 -0.9000 C 0 0 0 0 0 0 0.5306 3.6705 -0.4232 C 0 0 1 0 0 0 0.5101 4.3631 0.4177 H 0 0 0 0 0 0 1.2297 2.3561 0.0185 C 0 0 1 0 0 0 0.7086 1.9006 0.8606 H 0 0 0 0 0 0 1.3890 1.3093 -1.0936 C 0 0 0 0 0 0 2.3405 1.5201 -1.8861 O 0 0 0 0 0 0 2.5978 2.6482 0.3873 N 0 0 0 0 0 0 3.2467 3.3315 1.3859 C 0 0 0 0 0 0 4.5658 3.5005 1.4412 N 0 0 0 0 0 0 4.9866 4.2337 2.5579 C 0 0 0 0 0 0 3.9263 4.6065 3.3532 C 0 0 0 0 0 0 2.3918 4.0598 2.7327 S 0 0 0 0 0 0 6.4190 4.5111 2.7572 C 0 0 0 0 0 0 6.8743 5.1165 3.9513 C 0 0 0 0 0 0 8.2443 5.3864 4.1433 C 0 0 0 0 0 0 9.1757 5.0548 3.1428 C 0 0 0 0 0 0 8.7368 4.4527 1.9502 C 0 0 0 0 0 0 7.3670 4.1830 1.7592 C 0 0 0 0 0 0 10.4910 5.3154 3.3294 F 0 0 0 0 0 0 1.2673 4.2888 -1.4622 O 0 0 0 0 0 0 -1.5171 3.0045 -0.1234 H 0 0 0 0 0 0 -1.3762 4.4285 -1.1549 H 0 0 0 0 0 0 -0.9600 2.8353 -1.7823 H 0 0 0 0 0 0 3.1297 2.2579 -0.3980 H 0 0 0 0 0 0 3.9459 5.1750 4.2665 H 0 0 0 0 0 0 6.1767 5.3752 4.7323 H 0 0 0 0 0 0 8.5850 5.8474 5.0580 H 0 0 0 0 0 0 9.4502 4.1974 1.1811 H 0 0 0 0 0 0 7.0443 3.7208 0.8365 H 0 0 0 0 0 0 1.7360 3.5680 -1.8863 H 0 0 0 0 0 0 0.6215 0.3273 -1.0971 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856548 > 2_S_21_4_1_3 > 4_S_8_6_2_5 > -48.5524 > 0.000125227 > 1 > 2_S_21_4_1_3 > 4_S_8_6_2_5 > 2_S_21_4_1_3 > 4_S_8_6_2_5 > ZINC03856548-347 $$$$ ZINC03856549 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2806 4.4293 2.3319 C 0 0 0 0 0 0 1.4968 5.0186 1.6059 C 0 0 2 0 0 0 1.3746 6.1015 1.5404 H 0 0 0 0 0 0 1.6947 4.4789 0.1672 C 0 0 1 0 0 0 0.7814 4.5796 -0.4194 H 0 0 0 0 0 0 2.8319 5.1881 -0.5764 C 0 0 0 0 0 0 3.9851 4.7846 -0.2851 O 0 0 0 0 0 0 2.1223 3.0963 0.2079 N 0 0 0 0 0 0 1.5152 1.8681 0.1223 C 0 0 0 0 0 0 2.1726 0.7119 0.0685 N 0 0 0 0 0 0 1.3311 -0.4026 -0.0387 C 0 0 0 0 0 0 0.0036 -0.0388 -0.0736 C 0 0 0 0 0 0 -0.2264 1.6864 0.0234 S 0 0 0 0 0 0 1.9085 -1.7557 -0.1006 C 0 0 0 0 0 0 1.0734 -2.8959 -0.0537 C 0 0 0 0 0 0 1.6230 -4.1923 -0.1162 C 0 0 0 0 0 0 3.0147 -4.3641 -0.2273 C 0 0 0 0 0 0 3.8568 -3.2389 -0.2755 C 0 0 0 0 0 0 3.3065 -1.9432 -0.2126 C 0 0 0 0 0 0 3.5402 -5.6102 -0.2875 F 0 0 0 0 0 0 2.6474 4.7608 2.3912 O 0 0 0 0 0 0 0.4010 3.3589 2.4959 H 0 0 0 0 0 0 0.1448 4.9001 3.3050 H 0 0 0 0 0 0 -0.6293 4.5831 1.7527 H 0 0 0 0 0 0 3.1286 3.1683 0.0296 H 0 0 0 0 0 0 -0.8598 -0.6751 -0.1584 H 0 0 0 0 0 0 0.0041 -2.7858 0.0354 H 0 0 0 0 0 0 0.9798 -5.0584 -0.0783 H 0 0 0 0 0 0 4.9253 -3.3687 -0.3607 H 0 0 0 0 0 0 3.9664 -1.0876 -0.2519 H 0 0 0 0 0 0 3.3709 4.7714 1.7628 H 0 0 0 0 0 0 2.5355 6.0565 -1.4196 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856549 > 2_R_21_4_1_3 > 4_S_8_6_2_5 > -50.3653 > 8.41811e-05 > 1 > 2_R_21_4_1_3 > 4_S_8_6_2_5 > 2_R_21_4_1_3 > 4_S_8_6_2_5 > ZINC03856549-348 $$$$ ZINC03856558 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.6484 -1.5518 4.2544 C 0 0 0 0 0 0 5.5169 -1.5036 3.2804 C 0 0 0 0 0 0 4.9244 -2.5450 2.5933 C 0 0 0 0 0 0 3.9095 -2.1111 1.7311 N 0 0 0 0 0 0 3.7060 -0.7974 1.7834 C 0 0 0 0 0 0 4.7858 0.0333 2.8876 S 0 0 0 0 0 0 2.7501 -0.1450 1.0369 N 0 0 0 0 0 0 2.1952 1.1924 1.1322 C 0 0 1 0 0 0 3.0014 1.9256 1.1669 H 0 0 0 0 0 0 1.3135 1.4208 -0.1188 C 0 0 1 0 0 0 0.7669 2.3567 0.0118 H 0 0 0 0 0 0 2.1085 1.4845 -1.4306 C 0 0 0 0 0 0 0.3665 0.3701 -0.2110 O 0 0 0 0 0 0 1.3955 1.2946 2.4418 C 0 0 0 0 0 0 0.3509 0.6034 2.4990 O 0 0 0 0 0 0 5.2304 -3.9800 2.6505 C 0 0 0 0 0 0 5.2315 -4.7530 1.4686 C 0 0 0 0 0 0 5.5322 -6.1289 1.5117 C 0 0 0 0 0 0 5.8325 -6.7453 2.7415 C 0 0 0 0 0 0 5.8272 -5.9848 3.9266 C 0 0 0 0 0 0 5.5264 -4.6090 3.8797 C 0 0 0 0 0 0 7.1788 -0.5998 4.2812 H 0 0 0 0 0 0 6.2813 -1.7578 5.2596 H 0 0 0 0 0 0 7.3672 -2.3251 3.9837 H 0 0 0 0 0 0 2.0013 -0.7446 0.7203 H 0 0 0 0 0 0 1.4484 1.6745 -2.2764 H 0 0 0 0 0 0 2.8485 2.2834 -1.3946 H 0 0 0 0 0 0 2.6360 0.5500 -1.6216 H 0 0 0 0 0 0 0.0541 0.2833 0.7007 H 0 0 0 0 0 0 4.9957 -4.2816 0.5248 H 0 0 0 0 0 0 5.5263 -6.7083 0.6002 H 0 0 0 0 0 0 6.0583 -7.8009 2.7762 H 0 0 0 0 0 0 6.0461 -6.4559 4.8735 H 0 0 0 0 0 0 5.5065 -4.0351 4.7939 H 0 0 0 0 0 0 1.8616 2.0114 3.3505 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856558 > 8_S_7_14_10_9 > 10_R_13_8_12_11 > -36.9417 > 7.87166e-05 > 1 > 8_S_7_14_10_9 > 10_R_13_8_12_11 > 8_S_7_14_10_9 > 10_R_13_8_12_11 > ZINC03856558-349 $$$$ ZINC03856559 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.1042 3.3297 2.2282 C 0 0 0 0 0 0 -1.8254 2.8049 1.0297 C 0 0 0 0 0 0 -1.3564 1.9611 0.0413 C 0 0 0 0 0 0 -2.3394 1.6505 -0.9062 N 0 0 0 0 0 0 -3.5075 2.2388 -0.6661 C 0 0 0 0 0 0 -3.4940 3.2488 0.7670 S 0 0 0 0 0 0 -4.6196 2.1069 -1.4642 N 0 0 0 0 0 0 -5.8744 2.8164 -1.5622 C 0 0 2 0 0 0 -5.7708 3.8128 -1.1326 H 0 0 0 0 0 0 -7.0124 2.0292 -0.8643 C 0 0 1 0 0 0 -7.1444 1.0711 -1.3702 H 0 0 0 0 0 0 -6.7870 1.7943 0.6364 C 0 0 0 0 0 0 -8.2167 2.7538 -0.9915 O 0 0 0 0 0 0 -6.0810 2.9621 -3.0837 C 0 0 0 0 0 0 -5.1512 2.5512 -3.8235 O 0 0 0 0 0 0 -0.0191 1.3742 -0.1174 C 0 0 0 0 0 0 1.1423 2.1218 0.1784 C 0 0 0 0 0 0 2.4210 1.5482 0.0315 C 0 0 0 0 0 0 2.5496 0.2195 -0.4162 C 0 0 0 0 0 0 1.3986 -0.5320 -0.7206 C 0 0 0 0 0 0 0.1217 0.0446 -0.5724 C 0 0 0 0 0 0 -0.5495 4.2341 1.9795 H 0 0 0 0 0 0 -1.8041 3.5752 3.0272 H 0 0 0 0 0 0 -0.4034 2.5915 2.6184 H 0 0 0 0 0 0 -4.4374 1.9954 -2.4811 H 0 0 0 0 0 0 -5.9053 1.1777 0.8077 H 0 0 0 0 0 0 -6.6474 2.7379 1.1633 H 0 0 0 0 0 0 -7.6386 1.2813 1.0822 H 0 0 0 0 0 0 -8.1953 3.0719 -1.9027 H 0 0 0 0 0 0 1.0531 3.1466 0.5047 H 0 0 0 0 0 0 3.3021 2.1313 0.2552 H 0 0 0 0 0 0 3.5290 -0.2205 -0.5343 H 0 0 0 0 0 0 1.4903 -1.5488 -1.0732 H 0 0 0 0 0 0 -0.7606 -0.5322 -0.8129 H 0 0 0 0 0 0 -7.1732 3.4347 -3.4633 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856559 > 8_R_7_14_10_9 > 10_R_13_8_12_11 > -39.5602 > 0.000117386 > 1 > 8_R_7_14_10_9 > 10_R_13_8_12_11 > 8_R_7_14_10_9 > 10_R_13_8_12_11 > ZINC03856559-350 $$$$ ZINC03856560 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.2941 2.9938 -5.5043 C 0 0 0 0 0 0 -4.4682 2.6070 -4.3210 C 0 0 0 0 0 0 -4.8865 2.2988 -3.0403 C 0 0 0 0 0 0 -3.8158 2.0253 -2.1815 N 0 0 0 0 0 0 -2.6293 2.1137 -2.7775 C 0 0 0 0 0 0 -2.7289 2.5317 -4.4735 S 0 0 0 0 0 0 -1.4227 1.8872 -2.1618 N 0 0 0 0 0 0 -0.9590 2.0520 -0.8061 C 0 0 1 0 0 0 -1.6385 2.7083 -0.2618 H 0 0 0 0 0 0 -0.8223 0.6833 -0.0950 C 0 0 2 0 0 0 -0.1094 0.0659 -0.6440 H 0 0 0 0 0 0 -2.1523 -0.0687 0.0553 C 0 0 0 0 0 0 -0.3053 0.8843 1.2032 O 0 0 0 0 0 0 0.3827 2.7871 -1.0132 C 0 0 0 0 0 0 0.6503 3.1496 -2.1895 O 0 0 0 0 0 0 -6.2506 2.2339 -2.4989 C 0 0 0 0 0 0 -6.5139 2.6897 -1.1882 C 0 0 0 0 0 0 -7.8185 2.6392 -0.6591 C 0 0 0 0 0 0 -8.8745 2.1287 -1.4378 C 0 0 0 0 0 0 -8.6221 1.6656 -2.7433 C 0 0 0 0 0 0 -7.3158 1.7173 -3.2694 C 0 0 0 0 0 0 -4.7134 3.5949 -6.2043 H 0 0 0 0 0 0 -5.6479 2.1100 -6.0346 H 0 0 0 0 0 0 -6.1590 3.5844 -5.2019 H 0 0 0 0 0 0 -0.6051 2.3641 -2.6048 H 0 0 0 0 0 0 -2.5722 -0.3170 -0.9191 H 0 0 0 0 0 0 -2.0174 -0.9993 0.6053 H 0 0 0 0 0 0 -2.8854 0.5381 0.5864 H 0 0 0 0 0 0 0.3728 1.5589 1.0759 H 0 0 0 0 0 0 -5.7036 3.0777 -0.5861 H 0 0 0 0 0 0 -8.0029 2.9895 0.3460 H 0 0 0 0 0 0 -9.8742 2.0868 -1.0309 H 0 0 0 0 0 0 -9.4281 1.2646 -3.3400 H 0 0 0 0 0 0 -7.1283 1.3446 -4.2646 H 0 0 0 0 0 0 1.1211 2.9217 -0.0152 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856560 > 8_S_7_14_10_9 > 10_S_13_8_12_11 > -41.3823 > 0.00017994 > 1 > 8_S_7_14_10_9 > 10_S_13_8_12_11 > 8_S_7_14_10_9 > 10_S_13_8_12_11 > ZINC03856560-351 $$$$ ZINC03856562 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1716 -3.6092 -2.1251 C 0 0 0 0 0 0 -5.0729 -2.5987 -2.1785 C 0 0 0 0 0 0 -4.8473 -1.6185 -3.1249 C 0 0 0 0 0 0 -3.6884 -0.8764 -2.8638 N 0 0 0 0 0 0 -3.0708 -1.2481 -1.7457 C 0 0 0 0 0 0 -3.8585 -2.5818 -0.9231 S 0 0 0 0 0 0 -1.9234 -0.6491 -1.2733 N 0 0 0 0 0 0 -1.2920 -0.7033 0.0305 C 0 0 1 0 0 0 -1.2422 -1.7392 0.3666 H 0 0 0 0 0 0 0.1321 -0.1211 -0.0706 C 0 0 0 0 0 0 0.0732 1.1964 -0.5919 O 0 0 0 0 0 0 -2.1769 0.0767 1.0126 C 0 0 0 0 0 0 -2.2567 1.3105 0.8059 O 0 0 0 0 0 0 -5.6359 -1.2905 -4.3194 C 0 0 0 0 0 0 -4.9871 -0.9591 -5.5292 C 0 0 0 0 0 0 -5.7347 -0.6513 -6.6831 C 0 0 0 0 0 0 -7.1418 -0.6699 -6.6355 C 0 0 0 0 0 0 -7.7984 -0.9923 -5.4323 C 0 0 0 0 0 0 -7.0475 -1.2999 -4.2803 C 0 0 0 0 0 0 -5.8608 -4.4922 -1.5664 H 0 0 0 0 0 0 -7.0510 -3.1949 -1.6324 H 0 0 0 0 0 0 -6.4568 -3.9329 -3.1261 H 0 0 0 0 0 0 -1.8408 0.3091 -1.5829 H 0 0 0 0 0 0 0.7657 -0.7408 -0.7046 H 0 0 0 0 0 0 0.5884 -0.0929 0.9199 H 0 0 0 0 0 0 -0.6847 1.5805 -0.1304 H 0 0 0 0 0 0 -3.9069 -0.9391 -5.5650 H 0 0 0 0 0 0 -5.2251 -0.3966 -7.6006 H 0 0 0 0 0 0 -7.7159 -0.4293 -7.5182 H 0 0 0 0 0 0 -8.8775 -0.9968 -5.3884 H 0 0 0 0 0 0 -7.5567 -1.5287 -3.3562 H 0 0 0 0 0 0 -2.7768 -0.5716 1.8933 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856562 > 8_S_7_12_10_9 > -29.6182 > 9.54295e-05 > 1 > 8_S_7_12_10_9 > 8_S_7_12_10_9 > ZINC03856562-352 $$$$ ZINC03856563 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9582 5.3755 -0.3142 C 0 0 0 0 0 0 0.4372 3.9827 -0.1714 C 0 0 0 0 0 0 -0.8682 3.5634 -0.0008 C 0 0 0 0 0 0 -0.9694 2.1740 0.1402 N 0 0 0 0 0 0 0.2023 1.5508 0.0553 C 0 0 0 0 0 0 1.5537 2.6394 -0.1905 S 0 0 0 0 0 0 0.3643 0.1898 0.1605 N 0 0 0 0 0 0 1.4530 -0.7604 0.0657 C 0 0 2 0 0 0 2.1993 -0.5445 0.8303 H 0 0 0 0 0 0 2.1024 -0.7526 -1.3348 C 0 0 0 0 0 0 1.1128 -0.7217 -2.3500 O 0 0 0 0 0 0 0.8078 -2.1095 0.4082 C 0 0 0 0 0 0 -0.4201 -2.2017 0.1591 O 0 0 0 0 0 0 -2.0974 4.3653 0.0590 C 0 0 0 0 0 0 -3.1203 4.0273 0.9724 C 0 0 0 0 0 0 -4.3001 4.7938 1.0445 C 0 0 0 0 0 0 -4.4688 5.9072 0.1994 C 0 0 0 0 0 0 -3.4583 6.2489 -0.7197 C 0 0 0 0 0 0 -2.2794 5.4800 -0.7892 C 0 0 0 0 0 0 1.9957 5.4388 0.0144 H 0 0 0 0 0 0 0.9158 5.6984 -1.3541 H 0 0 0 0 0 0 0.3778 6.0746 0.2880 H 0 0 0 0 0 0 -0.4539 -0.4271 0.2488 H 0 0 0 0 0 0 2.7615 0.1065 -1.4519 H 0 0 0 0 0 0 2.7188 -1.6449 -1.4573 H 0 0 0 0 0 0 0.3718 -1.1917 -1.9762 H 0 0 0 0 0 0 -2.9952 3.1692 1.6183 H 0 0 0 0 0 0 -5.0747 4.5207 1.7461 H 0 0 0 0 0 0 -5.3752 6.4924 0.2514 H 0 0 0 0 0 0 -3.5887 7.0959 -1.3769 H 0 0 0 0 0 0 -1.5171 5.7378 -1.5084 H 0 0 0 0 0 0 1.5301 -2.9879 0.9174 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856563 > 8_R_7_12_10_9 > -31.2155 > 9.60595e-05 > 1 > 8_R_7_12_10_9 > 8_R_7_12_10_9 > ZINC03856563-353 $$$$ ZINC03856572 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4203 -5.6632 -0.1957 C 0 0 0 0 0 0 2.8724 -4.2528 -0.1386 C 0 0 0 0 0 0 3.7434 -3.1504 -0.2445 C 0 0 0 0 0 0 3.2336 -1.8385 -0.1896 C 0 0 0 0 0 0 1.8488 -1.6069 -0.0264 C 0 0 0 0 0 0 0.9839 -2.7195 0.0795 C 0 0 0 0 0 0 1.4902 -4.0333 0.0257 C 0 0 0 0 0 0 1.3135 -0.2370 0.0240 C 0 0 0 0 0 0 0.0007 0.1654 -0.0703 C 0 0 0 0 0 0 -0.1855 1.8950 0.0362 S 0 0 0 0 0 0 1.5557 2.0255 0.2086 C 0 0 0 0 0 0 2.1820 0.8501 0.1941 N 0 0 0 0 0 0 2.2048 3.2307 0.3529 N 0 0 0 0 0 0 1.7707 4.5975 0.1313 C 0 0 1 0 0 0 0.8321 4.7770 0.6561 H 0 0 0 0 0 0 2.8786 5.5310 0.6752 C 0 0 1 0 0 0 2.6420 6.5546 0.3788 H 0 0 0 0 0 0 3.0379 5.4761 2.2011 C 0 0 0 0 0 0 4.1131 5.1760 0.0755 O 0 0 0 0 0 0 1.5252 4.7924 -1.3743 C 0 0 0 0 0 0 2.5439 4.7470 -2.1040 O 0 0 0 0 0 0 3.6985 -5.9980 0.8037 H 0 0 0 0 0 0 2.6784 -6.3536 -0.5976 H 0 0 0 0 0 0 4.3036 -5.7098 -0.8333 H 0 0 0 0 0 0 4.8059 -3.2999 -0.3698 H 0 0 0 0 0 0 3.9125 -1.0019 -0.2776 H 0 0 0 0 0 0 -0.0769 -2.5714 0.2091 H 0 0 0 0 0 0 0.8114 -4.8691 0.1116 H 0 0 0 0 0 0 -0.8742 -0.4431 -0.2160 H 0 0 0 0 0 0 3.1848 3.1975 0.1115 H 0 0 0 0 0 0 3.3183 4.4773 2.5360 H 0 0 0 0 0 0 3.8082 6.1696 2.5369 H 0 0 0 0 0 0 2.1048 5.7435 2.6960 H 0 0 0 0 0 0 3.8716 5.0540 -0.8536 H 0 0 0 0 0 0 0.3458 4.9375 -1.7549 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856572 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > -46.9939 > 5.29937e-05 > 1 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > ZINC03856572-354 $$$$ ZINC03856574 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 10.6215 5.4666 3.3698 C 0 0 0 0 0 0 9.1562 5.1458 3.1623 C 0 0 0 0 0 0 8.7222 4.5736 1.9503 C 0 0 0 0 0 0 7.3591 4.2772 1.7561 C 0 0 0 0 0 0 6.4081 4.5476 2.7668 C 0 0 0 0 0 0 6.8543 5.1243 3.9779 C 0 0 0 0 0 0 8.2172 5.4220 4.1758 C 0 0 0 0 0 0 4.9819 4.2421 2.5633 C 0 0 0 0 0 0 3.9175 4.5641 3.3754 C 0 0 0 0 0 0 2.3924 4.0015 2.7465 S 0 0 0 0 0 0 3.2557 3.3365 1.3724 C 0 0 0 0 0 0 4.5707 3.5350 1.4254 N 0 0 0 0 0 0 2.6153 2.6694 0.3569 N 0 0 0 0 0 0 1.2512 2.3507 -0.0051 C 0 0 1 0 0 0 0.7512 1.8637 0.8323 H 0 0 0 0 0 0 0.5144 3.6568 -0.4082 C 0 0 2 0 0 0 0.4908 4.3313 0.4471 H 0 0 0 0 0 0 -0.9331 3.4364 -0.8671 C 0 0 0 0 0 0 1.2195 4.3136 -1.4454 O 0 0 0 0 0 0 1.4216 1.3333 -1.1423 C 0 0 0 0 0 0 2.3542 1.5877 -1.9444 O 0 0 0 0 0 0 10.8412 6.4693 3.0031 H 0 0 0 0 0 0 10.8856 5.4192 4.4265 H 0 0 0 0 0 0 11.2525 4.7576 2.8331 H 0 0 0 0 0 0 9.4275 4.3577 1.1610 H 0 0 0 0 0 0 7.0425 3.8387 0.8199 H 0 0 0 0 0 0 6.1533 5.3398 4.7687 H 0 0 0 0 0 0 8.5361 5.8623 5.1091 H 0 0 0 0 0 0 3.9315 5.1037 4.3059 H 0 0 0 0 0 0 3.1520 2.3131 -0.4406 H 0 0 0 0 0 0 -1.5120 2.9360 -0.0912 H 0 0 0 0 0 0 -1.4210 4.3834 -1.0954 H 0 0 0 0 0 0 -0.9769 2.8135 -1.7615 H 0 0 0 0 0 0 1.7045 3.6138 -1.8865 H 0 0 0 0 0 0 0.6803 0.3313 -1.1571 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856574 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > -45.7611 > 0.000123399 > 1 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > ZINC03856574-355 $$$$ ZINC03856575 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.5271 0.1068 0.0546 C 0 0 0 0 0 0 5.0897 0.5820 0.0277 C 0 0 0 0 0 0 4.7966 1.9563 0.1302 C 0 0 0 0 0 0 3.4591 2.3976 0.1093 C 0 0 0 0 0 0 2.3951 1.4753 -0.0133 C 0 0 0 0 0 0 2.6997 0.0988 -0.1119 C 0 0 0 0 0 0 4.0364 -0.3464 -0.0920 C 0 0 0 0 0 0 0.9968 1.9340 -0.0281 C 0 0 0 0 0 0 -0.1460 1.1786 0.1058 C 0 0 0 0 0 0 -1.6011 2.1350 0.0319 S 0 0 0 0 0 0 -0.5990 3.5593 -0.1824 C 0 0 0 0 0 0 0.7061 3.2942 -0.2027 N 0 0 0 0 0 0 -1.1196 4.8257 -0.3237 N 0 0 0 0 0 0 -2.4432 5.3630 -0.0690 C 0 0 2 0 0 0 -3.1937 4.7486 -0.5669 H 0 0 0 0 0 0 -2.4738 6.8066 -0.6256 C 0 0 2 0 0 0 -3.4051 7.2785 -0.3067 H 0 0 0 0 0 0 -2.3738 6.8804 -2.1558 C 0 0 0 0 0 0 -1.3976 7.5381 -0.0633 O 0 0 0 0 0 0 -2.7065 5.3117 1.4453 C 0 0 0 0 0 0 -2.0026 6.0751 2.1481 O 0 0 0 0 0 0 6.8431 -0.0724 1.0824 H 0 0 0 0 0 0 6.6423 -0.8194 -0.5088 H 0 0 0 0 0 0 7.1900 0.8528 -0.3846 H 0 0 0 0 0 0 5.5912 2.6815 0.2280 H 0 0 0 0 0 0 3.2484 3.4545 0.1931 H 0 0 0 0 0 0 1.9070 -0.6265 -0.2086 H 0 0 0 0 0 0 4.2464 -1.4031 -0.1682 H 0 0 0 0 0 0 -0.2292 0.1179 0.2637 H 0 0 0 0 0 0 -0.4636 5.5625 -0.1077 H 0 0 0 0 0 0 -3.1878 6.3264 -2.6225 H 0 0 0 0 0 0 -2.4282 7.9128 -2.4997 H 0 0 0 0 0 0 -1.4349 6.4578 -2.5138 H 0 0 0 0 0 0 -1.4305 7.2828 0.8696 H 0 0 0 0 0 0 -3.5577 4.4980 1.8580 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856575 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > -46.995 > 9.77575e-05 > 1 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > ZINC03856575-356 $$$$ ZINC03856576 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.5475 0.1867 -0.1512 C 0 0 0 0 0 0 5.1022 0.6339 -0.0891 C 0 0 0 0 0 0 4.7862 2.0068 -0.0842 C 0 0 0 0 0 0 3.4420 2.4230 -0.0238 C 0 0 0 0 0 0 2.3928 1.4770 0.0336 C 0 0 0 0 0 0 2.7215 0.1022 0.0307 C 0 0 0 0 0 0 4.0651 -0.3180 -0.0298 C 0 0 0 0 0 0 0.9871 1.9111 0.1007 C 0 0 0 0 0 0 -0.1355 1.1364 0.2899 C 0 0 0 0 0 0 -1.6074 2.0700 0.3024 S 0 0 0 0 0 0 -0.6420 3.5117 0.0486 C 0 0 0 0 0 0 0.6637 3.2675 -0.0391 N 0 0 0 0 0 0 -1.2026 4.7619 -0.0549 N 0 0 0 0 0 0 -2.5232 5.3468 0.0502 C 0 0 1 0 0 0 -3.1773 4.9212 -0.7109 H 0 0 0 0 0 0 -3.1310 5.1447 1.4547 C 0 0 0 0 0 0 -2.1717 5.4153 2.4633 O 0 0 0 0 0 0 -2.3081 6.8273 -0.2895 C 0 0 0 0 0 0 -1.1637 7.2800 -0.0373 O 0 0 0 0 0 0 6.9609 0.1139 0.8548 H 0 0 0 0 0 0 6.6342 -0.7879 -0.6320 H 0 0 0 0 0 0 7.1483 0.8971 -0.7199 H 0 0 0 0 0 0 5.5683 2.7508 -0.1259 H 0 0 0 0 0 0 3.2167 3.4804 -0.0202 H 0 0 0 0 0 0 1.9434 -0.6435 0.0716 H 0 0 0 0 0 0 4.2934 -1.3737 -0.0305 H 0 0 0 0 0 0 -0.1920 0.0714 0.4305 H 0 0 0 0 0 0 -0.6044 5.5934 -0.1441 H 0 0 0 0 0 0 -3.9868 5.8099 1.5820 H 0 0 0 0 0 0 -3.4997 4.1270 1.5755 H 0 0 0 0 0 0 -1.6082 6.0849 2.0835 H 0 0 0 0 0 0 -3.2584 7.4525 -0.7983 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856576 > 14_S_13_18_16_15 > -41.271 > 9.34539e-05 > 1 > 14_S_13_18_16_15 > 14_S_13_18_16_15 > ZINC03856576-357 $$$$ ZINC03856578 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.3967 8.3505 -1.2793 C 0 0 0 0 0 0 5.1835 7.7899 0.1341 C 0 0 1 0 0 0 6.0433 7.1980 0.4469 H 0 0 0 0 0 0 4.9682 8.9112 1.1629 C 0 0 0 0 0 0 3.8430 8.9491 1.7232 O 0 0 0 0 0 0 3.9846 6.9875 0.2206 N 0 0 0 0 0 0 3.5739 5.7330 -0.1629 C 0 0 0 0 0 0 2.4023 5.1929 0.1660 N 0 0 0 0 0 0 2.2289 3.9061 -0.3546 C 0 0 0 0 0 0 3.3265 3.4728 -1.0591 C 0 0 0 0 0 0 4.5899 4.6722 -1.1255 S 0 0 0 0 0 0 0.9968 3.1677 -0.0778 C 0 0 0 0 0 0 1.0690 1.9878 0.6922 C 0 0 0 0 0 0 -0.0958 1.2536 0.9896 C 0 0 0 0 0 0 -1.3440 1.6953 0.5118 C 0 0 0 0 0 0 -1.4239 2.8683 -0.2629 C 0 0 0 0 0 0 -0.2601 3.6088 -0.5592 C 0 0 0 0 0 0 -0.3581 4.7276 -1.3442 O 0 0 0 0 0 0 -0.8213 5.8701 -0.6410 C 0 0 0 0 0 0 4.5524 8.9691 -1.5849 H 0 0 0 0 0 0 6.2890 8.9767 -1.3072 H 0 0 0 0 0 0 5.5211 7.5537 -2.0106 H 0 0 0 0 0 0 3.4408 7.5341 0.9112 H 0 0 0 0 0 0 3.4591 2.5245 -1.5510 H 0 0 0 0 0 0 2.0264 1.6573 1.0675 H 0 0 0 0 0 0 -0.0300 0.3564 1.5876 H 0 0 0 0 0 0 -2.2397 1.1357 0.7375 H 0 0 0 0 0 0 -2.3792 3.2029 -0.6386 H 0 0 0 0 0 0 -1.8708 5.7639 -0.3654 H 0 0 0 0 0 0 -0.2415 6.0495 0.2657 H 0 0 0 0 0 0 -0.7262 6.7518 -1.2746 H 0 0 0 0 0 0 5.9188 9.6912 1.3681 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856578 > 2_S_6_4_1_3 > -31.2993 > 0.000114854 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03856578-358 $$$$ ZINC03856579 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.4210 8.3366 1.2688 C 0 0 0 0 0 0 5.1813 7.7910 -0.1462 C 0 0 2 0 0 0 6.0350 7.2024 -0.4812 H 0 0 0 0 0 0 4.9470 8.9230 -1.1590 C 0 0 0 0 0 0 3.8116 8.9668 -1.6977 O 0 0 0 0 0 0 3.9808 6.9895 -0.2187 N 0 0 0 0 0 0 3.5771 5.7311 0.1592 C 0 0 0 0 0 0 2.3995 5.1945 -0.1534 N 0 0 0 0 0 0 2.2356 3.9023 0.3568 C 0 0 0 0 0 0 3.3461 3.4616 1.0361 C 0 0 0 0 0 0 4.6107 4.6602 1.0914 S 0 0 0 0 0 0 0.9983 3.1668 0.0954 C 0 0 0 0 0 0 1.0559 1.9951 -0.6882 C 0 0 0 0 0 0 -0.1144 1.2641 -0.9715 C 0 0 0 0 0 0 -1.3533 1.7007 -0.4658 C 0 0 0 0 0 0 -1.4185 2.8656 0.3225 C 0 0 0 0 0 0 -0.2492 3.6029 0.6048 C 0 0 0 0 0 0 -0.3323 4.7133 1.4032 O 0 0 0 0 0 0 -0.8083 5.8632 0.7209 C 0 0 0 0 0 0 5.5589 7.5323 1.9892 H 0 0 0 0 0 0 6.3138 8.9625 1.2865 H 0 0 0 0 0 0 4.5828 8.9521 1.5966 H 0 0 0 0 0 0 3.4243 7.5433 -0.8932 H 0 0 0 0 0 0 3.4876 2.5081 1.5154 H 0 0 0 0 0 0 2.0061 1.6685 -1.0848 H 0 0 0 0 0 0 -0.0600 0.3732 -1.5800 H 0 0 0 0 0 0 -2.2533 1.1436 -0.6806 H 0 0 0 0 0 0 -2.3665 3.1962 0.7196 H 0 0 0 0 0 0 -0.7012 6.7382 1.3618 H 0 0 0 0 0 0 -0.2455 6.0521 -0.1946 H 0 0 0 0 0 0 -1.8628 5.7599 0.4638 H 0 0 0 0 0 0 5.8938 9.7051 -1.3736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856579 > 2_R_6_4_1_3 > -31.2993 > 6.82845e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03856579-359 $$$$ ZINC03856580 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.8736 2.4489 -1.8155 C 0 0 0 0 0 0 -1.4700 2.6209 -1.9460 O 0 0 0 0 0 0 -0.8261 2.7188 -0.7393 C 0 0 0 0 0 0 -0.5064 4.0076 -0.2646 C 0 0 0 0 0 0 0.1329 4.1743 0.9778 C 0 0 0 0 0 0 0.4593 3.0466 1.7522 C 0 0 0 0 0 0 0.1542 1.7569 1.2768 C 0 0 0 0 0 0 -0.4829 1.5736 0.0284 C 0 0 0 0 0 0 -0.7497 0.2058 -0.4443 C 0 0 0 0 0 0 -0.7561 -0.2671 -1.7362 C 0 0 0 0 0 0 -1.1309 -1.9659 -1.8334 S 0 0 0 0 0 0 -1.2625 -1.9878 -0.0844 C 0 0 0 0 0 0 -1.0382 -0.8047 0.4829 N 0 0 0 0 0 0 -1.5731 -3.1321 0.6074 N 0 0 0 0 0 0 -1.8772 -4.5080 0.2836 C 0 0 0 0 0 0 -2.1882 -5.2559 1.5778 C 0 0 0 0 0 0 -2.1193 -4.5774 2.6325 O 0 0 0 0 0 0 -3.3271 2.3813 -2.8041 H 0 0 0 0 0 0 -3.1225 1.5363 -1.2720 H 0 0 0 0 0 0 -3.3255 3.2944 -1.2951 H 0 0 0 0 0 0 -0.7633 4.8726 -0.8575 H 0 0 0 0 0 0 0.3685 5.1650 1.3376 H 0 0 0 0 0 0 0.9464 3.1645 2.7093 H 0 0 0 0 0 0 0.4148 0.8938 1.8737 H 0 0 0 0 0 0 -0.5646 0.2935 -2.6360 H 0 0 0 0 0 0 -1.6671 -3.1239 1.6316 H 0 0 0 0 0 0 -2.7394 -4.5637 -0.3797 H 0 0 0 0 0 0 -1.0295 -4.9812 -0.2103 H 0 0 0 0 0 0 -2.4839 -6.4640 1.4894 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03856580 > -26.8471 > 0.000109203 > 1 > ZINC03856580-360 $$$$ ZINC03856586 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4282 3.4078 -1.5349 C 0 0 0 0 0 0 -1.2415 2.2742 -0.8962 C 0 0 2 0 0 0 -2.2681 2.6236 -0.7912 H 0 0 0 0 0 0 -0.7122 1.8269 0.4936 C 0 0 2 0 0 0 -0.7531 2.6478 1.2097 H 0 0 0 0 0 0 0.7095 1.2470 0.4815 C 0 0 0 0 0 0 0.7917 0.0558 0.0911 O 0 0 0 0 0 0 -1.5114 0.7192 0.9706 N 0 0 0 0 0 0 -2.8055 0.5161 1.3831 C 0 0 0 0 0 0 -3.3082 -0.6737 1.7059 N 0 0 0 0 0 0 -4.6566 -0.6194 2.0832 C 0 0 0 0 0 0 -5.1467 0.6655 2.0529 C 0 0 0 0 0 0 -3.9571 1.8308 1.5412 S 0 0 0 0 0 0 -5.3600 -1.8575 2.4524 C 0 0 0 0 0 0 -4.6439 -2.8862 3.1056 C 0 0 0 0 0 0 -5.2859 -4.0731 3.5074 C 0 0 0 0 0 0 -6.6604 -4.2437 3.2628 C 0 0 0 0 0 0 -7.3849 -3.2303 2.6083 C 0 0 0 0 0 0 -6.7439 -2.0453 2.1920 C 0 0 0 0 0 0 -7.4967 -1.1039 1.5382 O 0 0 0 0 0 0 -7.3475 -1.1533 0.1264 C 0 0 0 0 0 0 -1.2580 1.1747 -1.7883 O 0 0 0 0 0 0 0.6016 3.1018 -1.7238 H 0 0 0 0 0 0 -0.8642 3.7170 -2.4843 H 0 0 0 0 0 0 -0.3960 4.2770 -0.8784 H 0 0 0 0 0 0 -0.8784 -0.0798 0.8590 H 0 0 0 0 0 0 -6.1455 0.9874 2.2973 H 0 0 0 0 0 0 -3.5887 -2.7578 3.3034 H 0 0 0 0 0 0 -4.7203 -4.8474 4.0051 H 0 0 0 0 0 0 -7.1570 -5.1514 3.5723 H 0 0 0 0 0 0 -8.4387 -3.3625 2.4139 H 0 0 0 0 0 0 -7.9729 -0.3889 -0.3342 H 0 0 0 0 0 0 -6.3171 -0.9693 -0.1811 H 0 0 0 0 0 0 -7.6567 -2.1227 -0.2668 H 0 0 0 0 0 0 -0.5831 0.5827 -1.4516 H 0 0 0 0 0 0 1.6439 1.9592 0.8977 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856586 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > -32.7607 > 8.56314e-05 > 1 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > ZINC03856586-361 $$$$ ZINC03856587 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.7926 4.9210 -2.2374 C 0 0 0 0 0 0 -0.3238 3.5840 -2.1342 O 0 0 0 0 0 0 -0.2294 3.1448 -0.8385 C 0 0 0 0 0 0 -1.2751 2.3434 -0.3358 C 0 0 0 0 0 0 -1.2473 1.8817 0.9932 C 0 0 0 0 0 0 -0.1663 2.2189 1.8274 C 0 0 0 0 0 0 0.8870 3.0076 1.3264 C 0 0 0 0 0 0 0.8754 3.4735 -0.0080 C 0 0 0 0 0 0 2.0144 4.2642 -0.4995 C 0 0 0 0 0 0 2.5542 4.2903 -1.7645 C 0 0 0 0 0 0 3.8965 5.3919 -1.9040 S 0 0 0 0 0 0 3.6874 5.7880 -0.2073 C 0 0 0 0 0 0 2.6925 5.1226 0.3763 N 0 0 0 0 0 0 4.4880 6.6987 0.4387 N 0 0 0 0 0 0 5.5516 7.6162 0.0872 C 0 0 1 0 0 0 6.4085 7.0610 -0.2947 H 0 0 0 0 0 0 5.0865 8.6656 -0.9452 C 0 0 0 0 0 0 3.8113 9.1817 -0.6004 O 0 0 0 0 0 0 5.9577 8.2493 1.4242 C 0 0 0 0 0 0 5.0524 8.3049 2.2935 O 0 0 0 0 0 0 -1.7889 5.0214 -1.8045 H 0 0 0 0 0 0 -0.1271 5.6264 -1.7378 H 0 0 0 0 0 0 -0.8521 5.2075 -3.2871 H 0 0 0 0 0 0 -2.1075 2.0911 -0.9755 H 0 0 0 0 0 0 -2.0555 1.2744 1.3729 H 0 0 0 0 0 0 -0.1384 1.8731 2.8505 H 0 0 0 0 0 0 1.7188 3.2572 1.9704 H 0 0 0 0 0 0 2.2276 3.7285 -2.6238 H 0 0 0 0 0 0 4.2950 6.9578 1.4149 H 0 0 0 0 0 0 5.8084 9.4832 -0.9860 H 0 0 0 0 0 0 5.0400 8.2339 -1.9440 H 0 0 0 0 0 0 3.7919 9.1520 0.3530 H 0 0 0 0 0 0 7.1354 8.6355 1.5529 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856587 > 15_S_14_19_17_16 > -28.2858 > 0.000135603 > 1 > 15_S_14_19_17_16 > 15_S_14_19_17_16 > ZINC03856587-362 $$$$ ZINC03856588 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.0755 5.4327 1.6151 C 0 0 0 0 0 0 -0.5886 4.1341 1.9229 O 0 0 0 0 0 0 -0.3184 3.3821 0.8084 C 0 0 0 0 0 0 -1.2820 2.4367 0.4009 C 0 0 0 0 0 0 -1.0731 1.6518 -0.7482 C 0 0 0 0 0 0 0.1080 1.8080 -1.4957 C 0 0 0 0 0 0 1.0794 2.7410 -1.0856 C 0 0 0 0 0 0 0.8858 3.5321 0.0696 C 0 0 0 0 0 0 1.9435 4.4681 0.4811 C 0 0 0 0 0 0 2.3084 4.8391 1.7545 C 0 0 0 0 0 0 3.6129 5.9936 1.7744 S 0 0 0 0 0 0 3.6310 5.9332 0.0207 C 0 0 0 0 0 0 2.7276 5.1006 -0.4929 N 0 0 0 0 0 0 4.5053 6.6801 -0.7311 N 0 0 0 0 0 0 5.5063 7.6997 -0.4961 C 0 0 2 0 0 0 6.3076 7.2962 0.1230 H 0 0 0 0 0 0 4.9002 8.9585 0.1607 C 0 0 0 0 0 0 3.6795 9.3166 -0.4665 O 0 0 0 0 0 0 6.0842 7.9856 -1.8881 C 0 0 0 0 0 0 5.3034 7.7797 -2.8507 O 0 0 0 0 0 0 -0.3534 6.0133 1.0393 H 0 0 0 0 0 0 -2.0052 5.3782 1.0472 H 0 0 0 0 0 0 -1.2771 5.9756 2.5382 H 0 0 0 0 0 0 -2.1912 2.3229 0.9721 H 0 0 0 0 0 0 -1.8192 0.9350 -1.0578 H 0 0 0 0 0 0 0.2751 1.2133 -2.3820 H 0 0 0 0 0 0 1.9886 2.8512 -1.6602 H 0 0 0 0 0 0 1.8730 4.5031 2.6809 H 0 0 0 0 0 0 4.4434 6.6727 -1.7575 H 0 0 0 0 0 0 4.7227 8.7953 1.2228 H 0 0 0 0 0 0 5.6049 9.7881 0.0803 H 0 0 0 0 0 0 3.7885 9.0432 -1.3740 H 0 0 0 0 0 0 7.2661 8.3736 -1.9606 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856588 > 15_R_14_19_17_16 > -28.2858 > 0.000112631 > 1 > 15_R_14_19_17_16 > 15_R_14_19_17_16 > ZINC03856588-363 $$$$ ZINC03856590 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.7025 10.3606 1.4119 C 0 0 0 0 0 0 1.8679 9.7480 0.0137 C 0 0 1 0 0 0 1.1139 10.1398 -0.6686 H 0 0 0 0 0 0 3.2540 10.0482 -0.5772 C 0 0 0 0 0 0 4.0018 9.0584 -0.7810 O 0 0 0 0 0 0 1.7897 8.3048 0.0453 N 0 0 0 0 0 0 0.8039 7.3526 0.1495 C 0 0 0 0 0 0 1.0022 6.0409 0.0308 N 0 0 0 0 0 0 -0.1711 5.2875 0.1660 C 0 0 0 0 0 0 -1.2693 6.0868 0.3906 C 0 0 0 0 0 0 -0.8719 7.7829 0.4364 S 0 0 0 0 0 0 -0.1244 3.8211 0.0601 C 0 0 0 0 0 0 -1.3150 3.0784 -0.0977 C 0 0 0 0 0 0 -1.2740 1.6747 -0.1918 C 0 0 0 0 0 0 -0.0423 0.9969 -0.1271 C 0 0 0 0 0 0 1.1639 1.7223 0.0317 C 0 0 0 0 0 0 1.1057 3.1276 0.1234 C 0 0 0 0 0 0 2.4113 1.1414 0.1068 O 0 0 0 0 0 0 2.5062 -0.2677 -0.0305 C 0 0 0 0 0 0 2.4738 9.9959 2.0909 H 0 0 0 0 0 0 1.7958 11.4460 1.3627 H 0 0 0 0 0 0 0.7293 10.1249 1.8388 H 0 0 0 0 0 0 2.7342 8.0537 -0.2949 H 0 0 0 0 0 0 -2.2915 5.7852 0.5372 H 0 0 0 0 0 0 -2.2674 3.5821 -0.1565 H 0 0 0 0 0 0 -2.1901 1.1167 -0.3159 H 0 0 0 0 0 0 -0.0488 -0.0791 -0.2022 H 0 0 0 0 0 0 2.0264 3.6813 0.2447 H 0 0 0 0 0 0 1.9718 -0.7823 0.7690 H 0 0 0 0 0 0 2.1237 -0.6005 -0.9963 H 0 0 0 0 0 0 3.5534 -0.5638 0.0291 H 0 0 0 0 0 0 3.5299 11.2408 -0.8136 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856590 > 2_S_6_4_1_3 > -46.3443 > 0.000113408 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03856590-364 $$$$ ZINC03856591 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.6779 10.3765 -1.3221 C 0 0 0 0 0 0 1.8682 9.7478 0.0657 C 0 0 2 0 0 0 1.1265 10.1316 0.7658 H 0 0 0 0 0 0 3.2647 10.0412 0.6352 C 0 0 0 0 0 0 4.0159 9.0492 0.8141 O 0 0 0 0 0 0 1.7893 8.3050 0.0187 N 0 0 0 0 0 0 0.8017 7.3540 -0.0788 C 0 0 0 0 0 0 1.0020 6.0409 0.0211 N 0 0 0 0 0 0 -0.1736 5.2891 -0.1018 C 0 0 0 0 0 0 -1.2756 6.0907 -0.2975 C 0 0 0 0 0 0 -0.8789 7.7874 -0.3307 S 0 0 0 0 0 0 -0.1251 3.8216 -0.0138 C 0 0 0 0 0 0 -1.3127 3.0769 0.1567 C 0 0 0 0 0 0 -1.2702 1.6722 0.2338 C 0 0 0 0 0 0 -0.0399 0.9954 0.1393 C 0 0 0 0 0 0 1.1634 1.7227 -0.0326 C 0 0 0 0 0 0 1.1037 3.1290 -0.1070 C 0 0 0 0 0 0 2.4092 1.1428 -0.1368 O 0 0 0 0 0 0 2.5064 -0.2677 -0.0175 C 0 0 0 0 0 0 2.4369 10.0198 -2.0190 H 0 0 0 0 0 0 0.6972 10.1455 -1.7344 H 0 0 0 0 0 0 1.7721 11.4613 -1.2621 H 0 0 0 0 0 0 2.7398 8.0501 0.3392 H 0 0 0 0 0 0 -2.3003 5.7908 -0.4293 H 0 0 0 0 0 0 -2.2639 3.5797 0.2384 H 0 0 0 0 0 0 -2.1839 1.1127 0.3678 H 0 0 0 0 0 0 -0.0451 -0.0814 0.2020 H 0 0 0 0 0 0 2.0221 3.6841 -0.2383 H 0 0 0 0 0 0 2.1412 -0.6117 0.9511 H 0 0 0 0 0 0 1.9578 -0.7731 -0.8132 H 0 0 0 0 0 0 3.5524 -0.5630 -0.0992 H 0 0 0 0 0 0 3.5448 11.2311 0.8803 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856591 > 2_R_6_4_1_3 > -46.3443 > 0.000114455 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03856591-365 $$$$ ZINC03856592 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5035 -0.2471 -0.0230 C 0 0 0 0 0 0 2.4143 1.1689 -0.0147 O 0 0 0 0 0 0 1.1624 1.7447 -0.0007 C 0 0 0 0 0 0 -0.0494 1.0116 0.0060 C 0 0 0 0 0 0 -1.2847 1.6851 0.0204 C 0 0 0 0 0 0 -1.3239 3.0919 0.0281 C 0 0 0 0 0 0 -0.1282 3.8440 0.0216 C 0 0 0 0 0 0 1.1057 3.1531 0.0072 C 0 0 0 0 0 0 -0.1722 5.3162 0.0297 C 0 0 0 0 0 0 -1.2804 6.1341 0.0440 C 0 0 0 0 0 0 -0.8721 7.8284 0.0492 S 0 0 0 0 0 0 0.8203 7.3732 0.0316 C 0 0 0 0 0 0 1.0174 6.0569 0.0229 N 0 0 0 0 0 0 1.8227 8.3113 0.0274 N 0 0 0 0 0 0 1.9074 9.7551 0.0342 C 0 0 0 0 0 0 3.3786 10.1621 0.0230 C 0 0 0 0 0 0 4.2079 9.2194 0.0107 O 0 0 0 0 0 0 2.0494 -0.6799 0.8694 H 0 0 0 0 0 0 2.0337 -0.6704 -0.9117 H 0 0 0 0 0 0 3.5533 -0.5400 -0.0338 H 0 0 0 0 0 0 -0.0574 -0.0670 0.0005 H 0 0 0 0 0 0 -2.2055 1.1211 0.0255 H 0 0 0 0 0 0 -2.2818 3.5879 0.0391 H 0 0 0 0 0 0 2.0324 3.7098 0.0020 H 0 0 0 0 0 0 -2.3176 5.8500 0.0519 H 0 0 0 0 0 0 2.8119 8.0313 0.0171 H 0 0 0 0 0 0 1.4136 10.1708 -0.8432 H 0 0 0 0 0 0 1.4296 10.1617 0.9246 H 0 0 0 0 0 0 3.6392 11.3816 0.0268 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03856592 > -38.8628 > 0.000237414 > 1 > ZINC03856592-366 $$$$ ZINC03856598 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6961 3.5913 1.6524 C 0 0 0 0 0 0 -1.5282 2.6139 1.4584 C 0 0 2 0 0 0 -0.5961 3.1159 1.7248 H 0 0 0 0 0 0 -1.3981 2.0790 0.0123 C 0 0 1 0 0 0 -1.3743 2.9067 -0.6970 H 0 0 0 0 0 0 -0.1276 1.2360 -0.1906 C 0 0 0 0 0 0 0.0606 0.3208 0.6454 O 0 0 0 0 0 0 -2.5549 1.2423 -0.2483 N 0 0 0 0 0 0 -3.0156 0.6433 -1.3989 C 0 0 0 0 0 0 -3.9523 -0.3040 -1.4118 N 0 0 0 0 0 0 -4.2446 -0.7724 -2.6996 C 0 0 0 0 0 0 -3.5065 -0.1240 -3.6631 C 0 0 0 0 0 0 -2.4265 1.0697 -2.9961 S 0 0 0 0 0 0 -5.2418 -1.8356 -2.8893 C 0 0 0 0 0 0 -5.2818 -2.5677 -4.0955 C 0 0 0 0 0 0 -6.2407 -3.5805 -4.2839 C 0 0 0 0 0 0 -7.1721 -3.8705 -3.2693 C 0 0 0 0 0 0 -7.1498 -3.1471 -2.0515 C 0 0 0 0 0 0 -6.1824 -2.1367 -1.8784 C 0 0 0 0 0 0 -8.0238 -3.3623 -1.0078 O 0 0 0 0 0 0 -8.9639 -4.4185 -1.1269 C 0 0 0 0 0 0 -1.7017 1.5169 2.3389 O 0 0 0 0 0 0 -3.6530 3.1150 1.4385 H 0 0 0 0 0 0 -2.7283 3.9603 2.6770 H 0 0 0 0 0 0 -2.5953 4.4492 0.9883 H 0 0 0 0 0 0 -2.7119 0.6970 0.5874 H 0 0 0 0 0 0 -3.5223 -0.2735 -4.7283 H 0 0 0 0 0 0 -4.5673 -2.3634 -4.8785 H 0 0 0 0 0 0 -6.2588 -4.1382 -5.2084 H 0 0 0 0 0 0 -7.8923 -4.6531 -3.4489 H 0 0 0 0 0 0 -6.1632 -1.5837 -0.9500 H 0 0 0 0 0 0 -9.5545 -4.4777 -0.2129 H 0 0 0 0 0 0 -9.6531 -4.2461 -1.9545 H 0 0 0 0 0 0 -8.4675 -5.3804 -1.2618 H 0 0 0 0 0 0 -1.0446 0.8817 2.0207 H 0 0 0 0 0 0 0.5873 1.4950 -1.1801 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856598 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > -46.2174 > 0.000103835 > 1 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > ZINC03856598-367 $$$$ ZINC03856600 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.9392 11.9705 -0.5250 C 0 0 0 0 0 0 2.9233 10.4419 -0.6567 C 0 0 2 0 0 0 2.7959 10.1946 -1.7110 H 0 0 0 0 0 0 1.7899 9.7630 0.1562 C 0 0 2 0 0 0 0.8177 10.1523 -0.1455 H 0 0 0 0 0 0 1.9279 9.8877 1.6771 C 0 0 0 0 0 0 2.8850 9.2378 2.1637 O 0 0 0 0 0 0 1.8569 8.3343 -0.0620 N 0 0 0 0 0 0 0.8632 7.3962 -0.2162 C 0 0 0 0 0 0 1.0443 6.0863 -0.0588 N 0 0 0 0 0 0 -0.1274 5.3395 -0.2369 C 0 0 0 0 0 0 -1.2047 6.1397 -0.5423 C 0 0 0 0 0 0 -0.7915 7.8313 -0.6067 S 0 0 0 0 0 0 -0.1003 3.8770 -0.0901 C 0 0 0 0 0 0 -1.3007 3.1562 0.0909 C 0 0 0 0 0 0 -1.2788 1.7553 0.2231 C 0 0 0 0 0 0 -0.0567 1.0589 0.1731 C 0 0 0 0 0 0 1.1592 1.7628 -0.0085 C 0 0 0 0 0 0 1.1200 3.1658 -0.1383 C 0 0 0 0 0 0 2.3981 1.1625 -0.0722 O 0 0 0 0 0 0 2.4759 -0.2398 0.1301 C 0 0 0 0 0 0 4.1879 9.9483 -0.2521 O 0 0 0 0 0 0 3.1126 12.2784 0.5069 H 0 0 0 0 0 0 3.7239 12.4085 -1.1411 H 0 0 0 0 0 0 1.9864 12.3956 -0.8396 H 0 0 0 0 0 0 2.4824 8.0714 0.7040 H 0 0 0 0 0 0 -2.2209 5.8418 -0.7321 H 0 0 0 0 0 0 -2.2448 3.6768 0.1411 H 0 0 0 0 0 0 -2.2022 1.2141 0.3665 H 0 0 0 0 0 0 -0.0781 -0.0144 0.2777 H 0 0 0 0 0 0 2.0469 3.7046 -0.2762 H 0 0 0 0 0 0 2.0900 -0.5230 1.1103 H 0 0 0 0 0 0 1.9346 -0.7841 -0.6447 H 0 0 0 0 0 0 3.5193 -0.5513 0.0840 H 0 0 0 0 0 0 4.0621 9.6873 0.6650 H 0 0 0 0 0 0 1.0645 10.5341 2.3015 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03856600 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > -43.5966 > 0.000124652 > 1 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > ZINC03856600-368 $$$$ ZINC03856602 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4362 -0.2628 -0.1983 C 0 0 0 0 0 0 2.3536 1.1413 -0.3859 O 0 0 0 0 0 0 1.1550 1.7655 -0.1155 C 0 0 0 0 0 0 -0.0255 1.0857 0.2737 C 0 0 0 0 0 0 -1.2079 1.8058 0.5276 C 0 0 0 0 0 0 -1.2254 3.2067 0.3944 C 0 0 0 0 0 0 -0.0599 3.9035 0.0085 C 0 0 0 0 0 0 1.1208 3.1688 -0.2432 C 0 0 0 0 0 0 -0.0843 5.3658 -0.1382 C 0 0 0 0 0 0 -1.1825 6.1833 -0.2767 C 0 0 0 0 0 0 -0.7573 7.8678 -0.4100 S 0 0 0 0 0 0 0.9301 7.4055 -0.2699 C 0 0 0 0 0 0 1.1142 6.0917 -0.1487 N 0 0 0 0 0 0 1.9588 8.3211 -0.2833 N 0 0 0 0 0 0 1.9545 9.7616 -0.1176 C 0 0 2 0 0 0 1.1856 10.1964 -0.7566 H 0 0 0 0 0 0 3.3356 10.3192 -0.5154 C 0 0 0 0 0 0 4.3437 9.6826 0.2523 O 0 0 0 0 0 0 1.5943 10.0728 1.3422 C 0 0 0 0 0 0 2.4438 9.7263 2.1964 O 0 0 0 0 0 0 2.2173 -0.5404 0.8337 H 0 0 0 0 0 0 1.7597 -0.7942 -0.8687 H 0 0 0 0 0 0 3.4498 -0.5954 -0.4211 H 0 0 0 0 0 0 -0.0494 0.0132 0.3857 H 0 0 0 0 0 0 -2.1036 1.2833 0.8288 H 0 0 0 0 0 0 -2.1367 3.7466 0.6024 H 0 0 0 0 0 0 2.0202 3.6896 -0.5396 H 0 0 0 0 0 0 -2.2214 5.9051 -0.3036 H 0 0 0 0 0 0 2.7803 7.9823 0.1970 H 0 0 0 0 0 0 3.5295 10.1685 -1.5771 H 0 0 0 0 0 0 3.3670 11.3932 -0.3262 H 0 0 0 0 0 0 3.9586 9.6574 1.1391 H 0 0 0 0 0 0 0.4838 10.5950 1.5662 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856602 > 15_R_14_19_17_16 > -38.8812 > 9.44389e-05 > 1 > 15_R_14_19_17_16 > 15_R_14_19_17_16 > ZINC03856602-369 $$$$ ZINC03856603 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.5061 -0.2629 -0.0230 C 0 0 0 0 0 0 2.4163 1.1534 -0.0149 O 0 0 0 0 0 0 1.1636 1.7276 -0.0009 C 0 0 0 0 0 0 -0.0476 0.9939 0.0059 C 0 0 0 0 0 0 -1.2833 1.6669 0.0203 C 0 0 0 0 0 0 -1.3233 3.0738 0.0281 C 0 0 0 0 0 0 -0.1279 3.8263 0.0215 C 0 0 0 0 0 0 1.1062 3.1358 0.0071 C 0 0 0 0 0 0 -0.1724 5.2983 0.0297 C 0 0 0 0 0 0 -1.2804 6.1162 0.0443 C 0 0 0 0 0 0 -0.8741 7.8110 0.0494 S 0 0 0 0 0 0 0.8178 7.3548 0.0314 C 0 0 0 0 0 0 1.0182 6.0395 0.0226 N 0 0 0 0 0 0 1.8357 8.2845 0.0269 N 0 0 0 0 0 0 1.8270 9.7451 0.0347 C 0 0 0 0 0 0 3.2457 10.3441 0.0248 C 0 0 0 0 0 0 3.2434 11.8783 0.0329 C 0 0 0 0 0 0 2.1441 12.4752 0.0463 O 0 0 0 0 0 0 2.0364 -0.6866 -0.9117 H 0 0 0 0 0 0 3.5558 -0.5558 -0.0337 H 0 0 0 0 0 0 2.0520 -0.6959 0.8692 H 0 0 0 0 0 0 -0.0556 -0.0848 0.0003 H 0 0 0 0 0 0 -2.2039 1.1024 0.0254 H 0 0 0 0 0 0 -2.2818 3.5688 0.0391 H 0 0 0 0 0 0 2.0330 3.6913 0.0019 H 0 0 0 0 0 0 -2.3185 5.8329 0.0524 H 0 0 0 0 0 0 2.7598 7.8840 0.0163 H 0 0 0 0 0 0 1.2726 10.1083 -0.8319 H 0 0 0 0 0 0 1.2886 10.0991 0.9151 H 0 0 0 0 0 0 3.8084 10.0112 0.8961 H 0 0 0 0 0 0 3.7922 10.0205 -0.8601 H 0 0 0 0 0 0 4.3647 12.4297 0.0255 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856603 > -9.26874 > 0.000163483 > 1 > ZINC03856603-370 $$$$ ZINC03856604 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.7975 -4.6805 0.3434 C 0 0 0 0 0 0 3.3951 -5.0596 0.2065 N 0 0 0 0 0 0 3.2832 -6.5167 0.0764 C 0 0 0 0 0 0 3.2062 -7.0391 -1.3613 C 0 0 0 0 0 0 4.2916 -7.2345 -1.9507 O 0 0 0 0 0 0 2.3302 -4.1763 0.0552 C 0 0 0 0 0 0 2.4465 -2.8474 0.1322 N 0 0 0 0 0 0 1.2363 -2.1639 -0.0418 C 0 0 0 0 0 0 0.1817 -3.0270 -0.2253 C 0 0 0 0 0 0 0.6693 -4.6992 -0.1979 S 0 0 0 0 0 0 1.2106 -0.6936 -0.0044 C 0 0 0 0 0 0 -0.0159 -0.0016 0.1144 C 0 0 0 0 0 0 -0.0487 1.4066 0.1455 C 0 0 0 0 0 0 1.1486 2.1436 0.0556 C 0 0 0 0 0 0 1.1246 3.5534 0.0852 C 0 0 0 0 0 0 2.3268 4.2822 -0.0068 C 0 0 0 0 0 0 3.5554 3.6040 -0.1286 C 0 0 0 0 0 0 3.5841 2.1959 -0.1583 C 0 0 0 0 0 0 2.3837 1.4619 -0.0661 C 0 0 0 0 0 0 2.4078 0.0526 -0.0956 C 0 0 0 0 0 0 5.2013 -5.0357 1.2913 H 0 0 0 0 0 0 5.3911 -5.1086 -0.4668 H 0 0 0 0 0 0 4.9339 -3.5999 0.3073 H 0 0 0 0 0 0 4.1199 -7.0167 0.5641 H 0 0 0 0 0 0 2.3920 -6.8569 0.6026 H 0 0 0 0 0 0 -0.8544 -2.7918 -0.3931 H 0 0 0 0 0 0 -0.9424 -0.5496 0.1891 H 0 0 0 0 0 0 -0.9967 1.9151 0.2388 H 0 0 0 0 0 0 0.1862 4.0799 0.1774 H 0 0 0 0 0 0 2.3063 5.3618 0.0153 H 0 0 0 0 0 0 4.4776 4.1617 -0.2002 H 0 0 0 0 0 0 4.5287 1.6798 -0.2527 H 0 0 0 0 0 0 3.3513 -0.4654 -0.1929 H 0 0 0 0 0 0 2.0667 -7.2341 -1.8370 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856604 > -10.2483 > 0.000142876 > 1 > ZINC03856604-371 $$$$ ZINC03856636 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.6530 0.2097 2.2829 C 0 0 0 0 0 0 2.0676 -0.9730 1.4976 C 0 0 1 0 0 0 1.3372 -1.4986 2.1154 H 0 0 0 0 0 0 1.4020 -0.5761 0.1557 C 0 0 1 0 0 0 2.1272 -0.1199 -0.5181 H 0 0 0 0 0 0 0.7438 -1.7662 -0.5721 C 0 0 0 0 0 0 -0.4729 -1.6475 -0.8664 O 0 0 0 0 0 0 0.2977 0.3292 0.3744 N 0 0 0 0 0 0 0.1358 1.6869 0.2354 C 0 0 0 0 0 0 -1.0453 2.3001 0.2060 N 0 0 0 0 0 0 -0.9494 3.6861 0.0258 C 0 0 0 0 0 0 0.3597 4.0976 -0.0837 C 0 0 0 0 0 0 1.4934 2.7786 0.0263 S 0 0 0 0 0 0 -2.1689 4.5084 -0.0248 C 0 0 0 0 0 0 -2.0880 5.9180 0.0479 C 0 0 0 0 0 0 -3.2529 6.7093 -0.0066 C 0 0 0 0 0 0 -4.5145 6.0985 -0.1362 C 0 0 0 0 0 0 -4.6083 4.6962 -0.2105 C 0 0 0 0 0 0 -3.4424 3.9076 -0.1553 C 0 0 0 0 0 0 3.1320 -1.8621 1.2368 O 0 0 0 0 0 0 1.8708 0.9080 2.5790 H 0 0 0 0 0 0 3.1486 -0.1331 3.1907 H 0 0 0 0 0 0 3.3830 0.7537 1.6841 H 0 0 0 0 0 0 -0.4507 -0.2577 -0.0444 H 0 0 0 0 0 0 0.7314 5.0958 -0.2360 H 0 0 0 0 0 0 -1.1299 6.4026 0.1527 H 0 0 0 0 0 0 -3.1775 7.7850 0.0523 H 0 0 0 0 0 0 -5.4088 6.7028 -0.1782 H 0 0 0 0 0 0 -5.5725 4.2195 -0.3107 H 0 0 0 0 0 0 -3.5274 2.8312 -0.2163 H 0 0 0 0 0 0 2.7750 -2.4519 0.5611 H 0 0 0 0 0 0 1.4576 -2.7716 -0.7723 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856636 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > -48.0455 > 0.000106581 > 1 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > 2_S_20_4_1_3 > 4_S_8_6_2_5 > ZINC03856636-372 $$$$ ZINC03856637 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0750 5.4357 2.1492 C 0 0 0 0 0 0 2.8894 5.4832 0.6259 C 0 0 2 0 0 0 2.6475 6.5054 0.3287 H 0 0 0 0 0 0 1.7726 4.5469 0.1058 C 0 0 1 0 0 0 0.8431 4.7285 0.6459 H 0 0 0 0 0 0 1.5011 4.7342 -1.3963 C 0 0 0 0 0 0 2.5071 4.6854 -2.1432 O 0 0 0 0 0 0 2.2111 3.1813 0.3260 N 0 0 0 0 0 0 1.5605 1.9754 0.1949 C 0 0 0 0 0 0 2.1875 0.8006 0.1701 N 0 0 0 0 0 0 1.3170 -0.2873 0.0162 C 0 0 0 0 0 0 0.0023 0.1137 -0.0541 C 0 0 0 0 0 0 -0.1835 1.8432 0.0549 S 0 0 0 0 0 0 1.8532 -1.6565 -0.0440 C 0 0 0 0 0 0 0.9913 -2.7704 0.0783 C 0 0 0 0 0 0 1.4991 -4.0834 0.0153 C 0 0 0 0 0 0 2.8775 -4.2978 -0.1730 C 0 0 0 0 0 0 3.7459 -3.1972 -0.2979 C 0 0 0 0 0 0 3.2355 -1.8857 -0.2339 C 0 0 0 0 0 0 4.1134 5.1254 0.0068 O 0 0 0 0 0 0 3.3614 4.4386 2.4840 H 0 0 0 0 0 0 3.8509 6.1309 2.4682 H 0 0 0 0 0 0 2.1505 5.7054 2.6588 H 0 0 0 0 0 0 3.1867 3.1481 0.0671 H 0 0 0 0 0 0 -0.8748 -0.4954 -0.1835 H 0 0 0 0 0 0 -0.0672 -2.6234 0.2271 H 0 0 0 0 0 0 0.8296 -4.9253 0.1115 H 0 0 0 0 0 0 3.2687 -5.3034 -0.2228 H 0 0 0 0 0 0 4.8045 -3.3533 -0.4450 H 0 0 0 0 0 0 3.9112 -1.0479 -0.3359 H 0 0 0 0 0 0 3.8562 4.9994 -0.9176 H 0 0 0 0 0 0 0.3151 4.8759 -1.7574 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856637 > 2_R_20_4_1_3 > 4_S_8_6_2_5 > -45.3185 > 0.000101551 > 1 > 2_R_20_4_1_3 > 4_S_8_6_2_5 > 2_R_20_4_1_3 > 4_S_8_6_2_5 > ZINC03856637-373 $$$$ ZINC03856638 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3231 6.8759 -2.1132 C 0 0 0 0 0 0 -2.4307 6.7823 -0.5846 C 0 0 1 0 0 0 -3.3636 7.2501 -0.2643 H 0 0 0 0 0 0 -2.4028 5.3316 -0.0466 C 0 0 2 0 0 0 -3.1506 4.7236 -0.5562 H 0 0 0 0 0 0 -2.6736 5.2606 1.4656 C 0 0 0 0 0 0 -1.9731 6.0148 2.1816 O 0 0 0 0 0 0 -1.0777 4.7979 -0.3011 N 0 0 0 0 0 0 -0.5575 3.5303 -0.1700 C 0 0 0 0 0 0 0.7480 3.2664 -0.1821 N 0 0 0 0 0 0 1.0381 1.9047 -0.0198 C 0 0 0 0 0 0 -0.1050 1.1469 0.0955 C 0 0 0 0 0 0 -1.5602 2.1030 0.0192 S 0 0 0 0 0 0 2.4368 1.4475 0.0030 C 0 0 0 0 0 0 2.7439 0.0724 -0.1114 C 0 0 0 0 0 0 4.0813 -0.3710 -0.0840 C 0 0 0 0 0 0 5.1289 0.5580 0.0602 C 0 0 0 0 0 0 4.8363 1.9297 0.1768 C 0 0 0 0 0 0 3.4984 2.3701 0.1485 C 0 0 0 0 0 0 -1.3573 7.5064 -0.0075 O 0 0 0 0 0 0 -3.1347 6.3281 -2.5911 H 0 0 0 0 0 0 -2.3757 7.9127 -2.4440 H 0 0 0 0 0 0 -1.3825 6.4579 -2.4719 H 0 0 0 0 0 0 -0.4237 5.5325 -0.0717 H 0 0 0 0 0 0 -0.1891 0.0845 0.2411 H 0 0 0 0 0 0 1.9528 -0.6524 -0.2266 H 0 0 0 0 0 0 4.3018 -1.4244 -0.1737 H 0 0 0 0 0 0 6.1547 0.2203 0.0826 H 0 0 0 0 0 0 5.6344 2.6487 0.2902 H 0 0 0 0 0 0 3.2852 3.4257 0.2437 H 0 0 0 0 0 0 -1.3952 7.2395 0.9220 H 0 0 0 0 0 0 -3.5258 4.4408 1.8636 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856638 > 2_S_20_4_1_3 > 4_R_8_6_2_5 > -45.3185 > 7.04375e-05 > 1 > 2_S_20_4_1_3 > 4_R_8_6_2_5 > 2_S_20_4_1_3 > 4_R_8_6_2_5 > ZINC03856638-374 $$$$ ZINC03856663 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.2539 -4.7746 -1.2626 C 0 0 0 0 0 0 -6.3987 -4.7987 0.0125 C 0 0 1 0 0 0 -6.9853 -4.4814 0.8743 H 0 0 0 0 0 0 -5.8439 -6.2029 0.2979 C 0 0 0 0 0 0 -4.5938 -6.3298 0.2564 O 0 0 0 0 0 0 -5.2255 -3.9632 -0.1099 N 0 0 0 0 0 0 -4.9351 -2.6206 -0.0649 C 0 0 0 0 0 0 -3.7046 -2.1118 -0.0896 N 0 0 0 0 0 0 -3.6800 -0.7130 -0.0202 C 0 0 0 0 0 0 -4.9479 -0.1828 0.0624 C 0 0 0 0 0 0 -6.1919 -1.4036 0.0563 S 0 0 0 0 0 0 -2.3953 0.0037 -0.0420 C 0 0 0 0 0 0 -2.3610 1.4061 -0.2136 C 0 0 0 0 0 0 -1.1349 2.0993 -0.2245 C 0 0 0 0 0 0 0.0754 1.4018 -0.0605 C 0 0 0 0 0 0 0.0562 -0.0089 0.0907 C 0 0 0 0 0 0 -1.1743 -0.6927 0.1112 C 0 0 0 0 0 0 1.2224 -0.7272 0.2283 O 0 0 0 0 0 0 2.3946 -0.0246 -0.1634 C 0 0 0 0 0 0 2.3717 1.3839 0.4498 C 0 0 0 0 0 0 1.2572 2.1080 -0.0597 O 0 0 0 0 0 0 -8.1141 -5.4360 -1.1536 H 0 0 0 0 0 0 -7.6234 -3.7734 -1.4770 H 0 0 0 0 0 0 -6.6808 -5.1216 -2.1229 H 0 0 0 0 0 0 -4.4767 -4.6707 -0.0086 H 0 0 0 0 0 0 -5.2328 0.8521 0.1346 H 0 0 0 0 0 0 -3.2765 1.9621 -0.3418 H 0 0 0 0 0 0 -1.1210 3.1712 -0.3519 H 0 0 0 0 0 0 -1.1762 -1.7661 0.2390 H 0 0 0 0 0 0 3.2685 -0.5769 0.1820 H 0 0 0 0 0 0 2.4512 0.0251 -1.2518 H 0 0 0 0 0 0 2.3133 1.3315 1.5380 H 0 0 0 0 0 0 3.2862 1.9220 0.2003 H 0 0 0 0 0 0 -6.6676 -7.1036 0.5521 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856663 > 2_S_6_4_1_3 > -43.325 > 8.61851e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03856663-375 $$$$ ZINC03856664 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.0952 -4.9096 1.3553 C 0 0 0 0 0 0 -6.4387 -4.7613 -0.0247 C 0 0 2 0 0 0 -7.1416 -4.3363 -0.7407 H 0 0 0 0 0 0 -5.9528 -6.1129 -0.5707 C 0 0 0 0 0 0 -4.7122 -6.2383 -0.7312 O 0 0 0 0 0 0 -5.2482 -3.9432 0.0302 N 0 0 0 0 0 0 -4.9481 -2.6050 0.1199 C 0 0 0 0 0 0 -3.7201 -2.0976 0.0296 N 0 0 0 0 0 0 -3.6853 -0.7019 0.1419 C 0 0 0 0 0 0 -4.9437 -0.1721 0.3196 C 0 0 0 0 0 0 -6.1910 -1.3893 0.3481 S 0 0 0 0 0 0 -2.4013 0.0125 0.0633 C 0 0 0 0 0 0 -2.3712 1.4216 -0.0430 C 0 0 0 0 0 0 -1.1452 2.1118 -0.1081 C 0 0 0 0 0 0 0.0698 1.4048 -0.0645 C 0 0 0 0 0 0 0.0535 -0.0115 0.0199 C 0 0 0 0 0 0 -1.1763 -0.6929 0.0952 C 0 0 0 0 0 0 1.2225 -0.7381 0.0395 O 0 0 0 0 0 0 2.3666 -0.0205 -0.4047 C 0 0 0 0 0 0 2.3975 1.3570 0.2750 C 0 0 0 0 0 0 1.2526 2.1076 -0.1147 O 0 0 0 0 0 0 -7.9716 -5.5553 1.2897 H 0 0 0 0 0 0 -6.4063 -5.3639 2.0680 H 0 0 0 0 0 0 -7.4145 -3.9473 1.7515 H 0 0 0 0 0 0 -4.5330 -4.6274 -0.2730 H 0 0 0 0 0 0 -5.2202 0.8607 0.4392 H 0 0 0 0 0 0 -3.2902 1.9854 -0.0791 H 0 0 0 0 0 0 -1.1345 3.1885 -0.1851 H 0 0 0 0 0 0 -1.1746 -1.7712 0.1696 H 0 0 0 0 0 0 3.2605 -0.5908 -0.1521 H 0 0 0 0 0 0 2.3425 0.0811 -1.4907 H 0 0 0 0 0 0 2.4197 1.2524 1.3607 H 0 0 0 0 0 0 3.2940 1.9043 -0.0159 H 0 0 0 0 0 0 -6.8182 -6.9760 -0.8167 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856664 > 2_R_6_4_1_3 > -43.325 > 0.000180341 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03856664-376 $$$$ ZINC03856665 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.3906 1.4043 -0.1074 C 0 0 0 0 0 0 -1.1656 2.0981 -0.1513 C 0 0 0 0 0 0 0.0502 1.3969 -0.0609 C 0 0 0 0 0 0 0.0365 -0.0177 0.0495 C 0 0 0 0 0 0 -1.1925 -0.7025 0.1036 C 0 0 0 0 0 0 -2.4185 -0.0026 0.0244 C 0 0 0 0 0 0 -3.7016 -0.7205 0.0810 C 0 0 0 0 0 0 -4.9653 -0.1933 0.2255 C 0 0 0 0 0 0 -6.2094 -1.4139 0.2395 S 0 0 0 0 0 0 -4.9579 -2.6261 0.0461 C 0 0 0 0 0 0 -3.7295 -2.1175 -0.0187 N 0 0 0 0 0 0 -5.2502 -3.9653 -0.0275 N 0 0 0 0 0 0 -6.4419 -4.7835 0.0124 C 0 0 0 0 0 0 -6.0358 -6.2484 -0.1285 C 0 0 0 0 0 0 -4.8048 -6.4665 -0.2468 O 0 0 0 0 0 0 1.2071 -0.7391 0.1150 O 0 0 0 0 0 0 2.3611 -0.0249 -0.3085 C 0 0 0 0 0 0 2.3671 1.3650 0.3461 C 0 0 0 0 0 0 1.2314 2.1034 -0.0911 O 0 0 0 0 0 0 -3.3103 1.9633 -0.1793 H 0 0 0 0 0 0 -1.1566 3.1733 -0.2480 H 0 0 0 0 0 0 -1.1895 -1.7791 0.1989 H 0 0 0 0 0 0 -5.2471 0.8397 0.3306 H 0 0 0 0 0 0 -4.5062 -4.6660 -0.1410 H 0 0 0 0 0 0 -6.9686 -4.6463 0.9559 H 0 0 0 0 0 0 -7.1155 -4.5180 -0.8014 H 0 0 0 0 0 0 3.2493 -0.5867 -0.0192 H 0 0 0 0 0 0 2.3687 0.0566 -1.3964 H 0 0 0 0 0 0 2.3577 1.2807 1.4338 H 0 0 0 0 0 0 3.2698 1.9106 0.0715 H 0 0 0 0 0 0 -6.9442 -7.1024 -0.1155 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03856665 > -35.8569 > 7.1171e-05 > 1 > ZINC03856665-377 $$$$ ZINC03856668 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3948 1.3891 0.0023 C 0 0 0 0 0 0 -1.1645 2.0729 -0.0470 C 0 0 0 0 0 0 0.0460 1.3568 -0.0297 C 0 0 0 0 0 0 0.0206 -0.0613 0.0122 C 0 0 0 0 0 0 -1.2134 -0.7365 0.0723 C 0 0 0 0 0 0 -2.4336 -0.0222 0.0661 C 0 0 0 0 0 0 -3.7219 -0.7301 0.1287 C 0 0 0 0 0 0 -4.9735 -0.1997 0.3467 C 0 0 0 0 0 0 -6.2296 -1.4079 0.3385 S 0 0 0 0 0 0 -4.9993 -2.6207 0.0366 C 0 0 0 0 0 0 -3.7691 -2.1187 -0.0500 N 0 0 0 0 0 0 -5.3024 -3.9535 -0.1018 N 0 0 0 0 0 0 -6.4809 -4.7897 -0.0062 C 0 0 2 0 0 0 -7.2151 -4.4796 -0.7499 H 0 0 0 0 0 0 -7.0997 -4.7514 1.4075 C 0 0 0 0 0 0 -6.0936 -4.8538 2.4015 O 0 0 0 0 0 0 -5.9841 -6.1887 -0.3920 C 0 0 0 0 0 0 -4.7707 -6.4156 -0.1586 O 0 0 0 0 0 0 1.1847 -0.7959 0.0051 O 0 0 0 0 0 0 2.3331 -0.0722 -0.4179 C 0 0 0 0 0 0 2.3735 1.2839 0.3032 C 0 0 0 0 0 0 1.2332 2.0530 -0.0631 O 0 0 0 0 0 0 -3.3104 1.9593 -0.0126 H 0 0 0 0 0 0 -1.1469 3.1514 -0.0911 H 0 0 0 0 0 0 -1.2190 -1.8164 0.1161 H 0 0 0 0 0 0 -5.2394 0.8280 0.5216 H 0 0 0 0 0 0 -4.5529 -4.6477 -0.2187 H 0 0 0 0 0 0 -7.6617 -3.8312 1.5607 H 0 0 0 0 0 0 -7.8049 -5.5768 1.5206 H 0 0 0 0 0 0 -5.4147 -5.3903 1.9999 H 0 0 0 0 0 0 3.2234 -0.6556 -0.1834 H 0 0 0 0 0 0 2.3090 0.0625 -1.5002 H 0 0 0 0 0 0 2.3957 1.1465 1.3853 H 0 0 0 0 0 0 3.2734 1.8339 0.0281 H 0 0 0 0 0 0 -6.7990 -6.9727 -0.9155 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856668 > 13_R_12_17_15_14 > -37.1705 > 9.9849e-05 > 1 > 13_R_12_17_15_14 > 13_R_12_17_15_14 > ZINC03856668-378 $$$$ ZINC03856669 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3757 1.4076 -0.1264 C 0 0 0 0 0 0 -1.1523 2.1037 -0.1756 C 0 0 0 0 0 0 0.0650 1.4065 -0.0737 C 0 0 0 0 0 0 0.0544 -0.0066 0.0533 C 0 0 0 0 0 0 -1.1731 -0.6935 0.1126 C 0 0 0 0 0 0 -2.4005 0.0024 0.0219 C 0 0 0 0 0 0 -3.6819 -0.7177 0.0842 C 0 0 0 0 0 0 -4.9456 -0.1924 0.2349 C 0 0 0 0 0 0 -6.1892 -1.4133 0.2534 S 0 0 0 0 0 0 -4.9362 -2.6226 0.0530 C 0 0 0 0 0 0 -3.7079 -2.1158 -0.0169 N 0 0 0 0 0 0 -5.2128 -3.9709 -0.0235 N 0 0 0 0 0 0 -6.4668 -4.7177 0.0303 C 0 0 0 0 0 0 -6.2544 -6.2372 -0.1030 C 0 0 0 0 0 0 -7.5677 -7.0283 -0.0482 C 0 0 0 0 0 0 -8.6399 -6.3993 0.0927 O 0 0 0 0 0 0 1.2260 -0.7252 0.1301 O 0 0 0 0 0 0 2.3809 -0.0121 -0.2949 C 0 0 0 0 0 0 2.3802 1.3857 0.3429 C 0 0 0 0 0 0 1.2446 2.1151 -0.1090 O 0 0 0 0 0 0 -3.2966 1.9640 -0.2073 H 0 0 0 0 0 0 -1.1455 3.1778 -0.2847 H 0 0 0 0 0 0 -1.1667 -1.7682 0.2220 H 0 0 0 0 0 0 -5.2293 0.8403 0.3425 H 0 0 0 0 0 0 -4.3992 -4.5531 -0.1402 H 0 0 0 0 0 0 -6.9763 -4.5026 0.9708 H 0 0 0 0 0 0 -7.1288 -4.3716 -0.7648 H 0 0 0 0 0 0 -5.7666 -6.4746 -1.0476 H 0 0 0 0 0 0 -5.6142 -6.6065 0.6972 H 0 0 0 0 0 0 3.2690 -0.5679 0.0058 H 0 0 0 0 0 0 2.3945 0.0568 -1.3836 H 0 0 0 0 0 0 2.3659 1.3148 1.4315 H 0 0 0 0 0 0 3.2827 1.9304 0.0658 H 0 0 0 0 0 0 -7.4663 -8.2695 -0.1507 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856669 > -6.02082 > 7.49964e-05 > 1 > ZINC03856669-379 $$$$ ZINC03856674 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -11.1262 -0.2439 0.0593 C 0 0 0 0 0 0 -9.8905 0.6578 0.0585 C 0 0 0 0 0 0 -8.7360 -0.1680 0.0462 O 0 0 0 0 0 0 -7.4984 0.4387 0.0433 C 0 0 0 0 0 0 -6.3723 -0.4061 0.0310 C 0 0 0 0 0 0 -5.0689 0.1273 0.0273 C 0 0 0 0 0 0 -4.8601 1.5246 0.0357 C 0 0 0 0 0 0 -5.9899 2.3725 0.0480 C 0 0 0 0 0 0 -7.2947 1.8403 0.0518 C 0 0 0 0 0 0 -3.4989 2.0880 0.0318 C 0 0 0 0 0 0 -3.1247 3.4133 0.0399 C 0 0 0 0 0 0 -1.3949 3.6283 0.0310 S 0 0 0 0 0 0 -1.2246 1.8840 0.0164 C 0 0 0 0 0 0 -2.3868 1.2357 0.0185 N 0 0 0 0 0 0 0.0053 1.2744 0.0043 N 0 0 0 0 0 0 1.3880 1.6976 -0.0008 C 0 0 0 0 0 0 2.2787 0.4578 -0.0157 C 0 0 0 0 0 0 1.6804 -0.6463 -0.0206 O 0 0 0 0 0 0 -11.1438 -0.8795 -0.8262 H 0 0 0 0 0 0 -11.1338 -0.8915 0.9362 H 0 0 0 0 0 0 -12.0419 0.3469 0.0685 H 0 0 0 0 0 0 -9.8969 1.2900 0.9477 H 0 0 0 0 0 0 -9.9070 1.3022 -0.8219 H 0 0 0 0 0 0 -6.5075 -1.4775 0.0244 H 0 0 0 0 0 0 -4.2237 -0.5468 0.0178 H 0 0 0 0 0 0 -5.8656 3.4436 0.0546 H 0 0 0 0 0 0 -8.1226 2.5314 0.0613 H 0 0 0 0 0 0 -3.7566 4.2836 0.0505 H 0 0 0 0 0 0 0.0903 0.2496 -0.0041 H 0 0 0 0 0 0 1.5998 2.3025 -0.8816 H 0 0 0 0 0 0 1.6105 2.2889 0.8865 H 0 0 0 0 0 0 3.5130 0.6345 -0.0218 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856674 > -40.7037 > 0.000173023 > 1 > ZINC03856674-380 $$$$ ZINC03856717 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.6686 -1.8140 -0.1114 C 0 0 0 0 0 0 6.6493 -0.0331 -0.4516 S 0 0 0 0 0 0 4.9924 0.5520 -0.2446 C 0 0 0 0 0 0 4.6691 1.8484 -0.6858 C 0 0 0 0 0 0 3.3582 2.3420 -0.5358 C 0 0 0 0 0 0 2.3511 1.5480 0.0595 C 0 0 0 0 0 0 2.6872 0.2489 0.5032 C 0 0 0 0 0 0 3.9972 -0.2484 0.3533 C 0 0 0 0 0 0 0.9816 2.0623 0.2229 C 0 0 0 0 0 0 -0.0509 1.5177 0.9528 C 0 0 0 0 0 0 -1.5117 2.4645 0.8660 S 0 0 0 0 0 0 -0.6647 3.5937 -0.1746 C 0 0 0 0 0 0 0.5984 3.2486 -0.4157 N 0 0 0 0 0 0 -1.2700 4.7158 -0.6862 N 0 0 0 0 0 0 -2.5517 5.3793 -0.5684 C 0 0 1 0 0 0 -3.3437 4.7197 -0.9232 H 0 0 0 0 0 0 -2.8357 5.8286 0.8809 C 0 0 0 0 0 0 -1.6866 6.4259 1.4586 O 0 0 0 0 0 0 -2.4538 6.5615 -1.5413 C 0 0 0 0 0 0 -1.2936 6.9956 -1.7508 O 0 0 0 0 0 0 6.4218 -2.0094 0.9321 H 0 0 0 0 0 0 5.9533 -2.3329 -0.7499 H 0 0 0 0 0 0 7.6612 -2.2188 -0.3082 H 0 0 0 0 0 0 5.4256 2.4689 -1.1431 H 0 0 0 0 0 0 3.1269 3.3403 -0.8806 H 0 0 0 0 0 0 1.9386 -0.3802 0.9585 H 0 0 0 0 0 0 4.2194 -1.2428 0.7047 H 0 0 0 0 0 0 -0.0455 0.6209 1.5470 H 0 0 0 0 0 0 -0.7293 5.3910 -1.2425 H 0 0 0 0 0 0 -3.6580 6.5463 0.8870 H 0 0 0 0 0 0 -3.1472 4.9848 1.4950 H 0 0 0 0 0 0 -1.2377 6.8394 0.7255 H 0 0 0 0 0 0 -3.5081 6.9810 -2.0561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856717 > 15_S_14_19_17_16 > -43.6815 > 6.73367e-05 > 1 > 15_S_14_19_17_16 > 15_S_14_19_17_16 > ZINC03856717-381 $$$$ ZINC03856718 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.0582 10.9133 -8.1235 C 0 0 0 0 0 0 -1.9323 9.3552 -7.8133 S 0 0 0 0 0 0 -1.1392 8.5354 -6.4608 C 0 0 0 0 0 0 -1.7741 7.4269 -5.8710 C 0 0 0 0 0 0 -1.1681 6.7539 -4.7919 C 0 0 0 0 0 0 0.0829 7.1775 -4.2873 C 0 0 0 0 0 0 0.7143 8.2894 -4.8895 C 0 0 0 0 0 0 0.1102 8.9656 -5.9682 C 0 0 0 0 0 0 0.7218 6.4737 -3.1635 C 0 0 0 0 0 0 2.0064 6.6165 -2.6893 C 0 0 0 0 0 0 2.3434 5.5786 -1.3302 S 0 0 0 0 0 0 0.7037 4.9679 -1.4471 C 0 0 0 0 0 0 -0.0018 5.5257 -2.4288 N 0 0 0 0 0 0 0.2144 4.0110 -0.5916 N 0 0 0 0 0 0 0.7216 3.1931 0.4904 C 0 0 2 0 0 0 1.0643 3.8299 1.3060 H 0 0 0 0 0 0 1.8594 2.2608 0.0221 C 0 0 0 0 0 0 1.5360 1.6531 -1.2177 O 0 0 0 0 0 0 -0.5071 2.4183 0.9839 C 0 0 0 0 0 0 -1.4046 2.2235 0.1265 O 0 0 0 0 0 0 -1.5725 11.4792 -8.9001 H 0 0 0 0 0 0 -1.0275 11.5210 -7.2189 H 0 0 0 0 0 0 -0.0389 10.7227 -8.4593 H 0 0 0 0 0 0 -2.7301 7.0893 -6.2433 H 0 0 0 0 0 0 -1.6699 5.9041 -4.3503 H 0 0 0 0 0 0 1.6678 8.6365 -4.5235 H 0 0 0 0 0 0 0.6204 9.8085 -6.4050 H 0 0 0 0 0 0 2.7844 7.2614 -3.0582 H 0 0 0 0 0 0 -0.7310 3.6282 -0.7247 H 0 0 0 0 0 0 2.0290 1.4856 0.7715 H 0 0 0 0 0 0 2.7938 2.8106 -0.0820 H 0 0 0 0 0 0 0.5866 1.5623 -1.1991 H 0 0 0 0 0 0 -0.5318 2.0650 2.1785 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856718 > 15_R_14_19_17_16 > -43.6815 > 8.88494e-05 > 1 > 15_R_14_19_17_16 > 15_R_14_19_17_16 > ZINC03856718-382 $$$$ ZINC03856808 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.3269 -1.1650 0.5669 C 0 0 0 0 0 0 5.2384 -0.0818 0.2129 N 0 0 0 0 0 0 6.6199 -0.5757 0.2023 C 0 0 0 0 0 0 7.4039 -0.3494 1.4986 C 0 0 0 0 0 0 8.0999 0.6865 1.5711 O 0 0 0 0 0 0 4.8843 1.2564 0.0695 C 0 0 0 0 0 0 3.6263 1.7050 0.1232 N 0 0 0 0 0 0 3.5222 3.0863 -0.0707 C 0 0 0 0 0 0 4.7403 3.6808 -0.2859 C 0 0 0 0 0 0 6.0504 2.5337 -0.2668 S 0 0 0 0 0 0 2.2152 3.7442 -0.0014 C 0 0 0 0 0 0 2.0124 4.6841 1.0307 C 0 0 0 0 0 0 0.7867 5.3626 1.1574 C 0 0 0 0 0 0 -0.2515 5.1092 0.2437 C 0 0 0 0 0 0 -0.0657 4.1782 -0.7983 C 0 0 0 0 0 0 1.1695 3.4875 -0.9298 C 0 0 0 0 0 0 1.3237 2.5665 -1.9940 C 0 0 0 0 0 0 0.2729 2.3323 -2.9014 C 0 0 0 0 0 0 -0.9471 3.0179 -2.7602 C 0 0 0 0 0 0 -1.1154 3.9396 -1.7103 C 0 0 0 0 0 0 4.3030 -1.9202 -0.2185 H 0 0 0 0 0 0 4.6427 -1.6433 1.4961 H 0 0 0 0 0 0 3.3080 -0.8090 0.7175 H 0 0 0 0 0 0 6.6502 -1.6424 -0.0192 H 0 0 0 0 0 0 7.1677 -0.0931 -0.6063 H 0 0 0 0 0 0 4.9487 4.7239 -0.4508 H 0 0 0 0 0 0 2.8073 4.8726 1.7383 H 0 0 0 0 0 0 0.6442 6.0729 1.9584 H 0 0 0 0 0 0 -1.1907 5.6320 0.3474 H 0 0 0 0 0 0 2.2481 2.0221 -2.1235 H 0 0 0 0 0 0 0.4073 1.6210 -3.7031 H 0 0 0 0 0 0 -1.7531 2.8352 -3.4554 H 0 0 0 0 0 0 -2.0547 4.4623 -1.6078 H 0 0 0 0 0 0 7.2910 -1.2218 2.3873 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856808 > -0.697447 > 9.44305e-05 > 1 > ZINC03856808-383 $$$$ ZINC03856932 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3423 1.1611 -0.2032 C 0 0 0 0 0 0 -0.7821 1.6419 1.1870 C 0 0 2 0 0 0 -1.8678 1.6163 1.2772 H 0 0 0 0 0 0 -0.3072 3.0758 1.4710 C 0 0 0 0 0 0 0.5069 3.2182 2.4190 O 0 0 0 0 0 0 -0.1880 0.8541 2.2426 N 0 0 0 0 0 0 -0.3819 -0.3791 2.8163 C 0 0 0 0 0 0 0.2497 -0.8086 3.9066 N 0 0 0 0 0 0 -0.1343 -2.0955 4.3022 C 0 0 0 0 0 0 -1.0882 -2.6251 3.4624 C 0 0 0 0 0 0 -1.5288 -1.5383 2.1718 S 0 0 0 0 0 0 0.4778 -2.7071 5.4919 C 0 0 0 0 0 0 1.3545 -1.9689 6.3182 C 0 0 0 0 0 0 1.9376 -2.5541 7.4588 C 0 0 0 0 0 0 1.6542 -3.8994 7.8003 C 0 0 0 0 0 0 0.7779 -4.6351 6.9739 C 0 0 0 0 0 0 0.1972 -4.0469 5.8352 C 0 0 0 0 0 0 0.4867 -5.9244 7.2733 F 0 0 0 0 0 0 2.1841 -4.5438 8.8991 O 0 0 0 0 0 0 3.0687 -3.8182 9.7394 C 0 0 0 0 0 0 -0.6541 0.1346 -0.3879 H 0 0 0 0 0 0 0.7414 1.2164 -0.3102 H 0 0 0 0 0 0 -0.7804 1.7918 -0.9775 H 0 0 0 0 0 0 0.3608 1.5847 2.7305 H 0 0 0 0 0 0 -1.5691 -3.5861 3.5204 H 0 0 0 0 0 0 1.5850 -0.9396 6.0784 H 0 0 0 0 0 0 2.5992 -1.9434 8.0528 H 0 0 0 0 0 0 -0.4647 -4.6430 5.2280 H 0 0 0 0 0 0 3.3982 -4.4618 10.5549 H 0 0 0 0 0 0 3.9575 -3.4930 9.1969 H 0 0 0 0 0 0 2.5769 -2.9511 10.1824 H 0 0 0 0 0 0 -0.7641 3.9845 0.7504 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03856932 > 2_R_6_4_1_3 > -47.7785 > 0.00010657 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03856932-384 $$$$ ZINC03856946 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.6022 -0.9194 -0.2363 C 0 0 0 0 0 0 -2.4295 -0.1382 -0.0633 O 0 0 0 0 0 0 -1.2066 -0.7811 -0.0362 C 0 0 0 0 0 0 -1.0736 -2.1902 -0.0677 C 0 0 0 0 0 0 0.1973 -2.7889 -0.0328 C 0 0 0 0 0 0 1.3652 -2.0055 0.0278 C 0 0 0 0 0 0 1.2534 -0.5906 0.0615 C 0 0 0 0 0 0 -0.0352 0.0137 0.0321 C 0 0 0 0 0 0 -0.1452 1.4231 0.0708 C 0 0 0 0 0 0 1.0034 2.2326 0.1387 C 0 0 0 0 0 0 2.2766 1.6388 0.1691 C 0 0 0 0 0 0 2.4000 0.2379 0.1329 C 0 0 0 0 0 0 2.6499 -2.7081 0.0749 C 0 0 0 0 0 0 3.1001 -3.5498 1.0633 C 0 0 0 0 0 0 4.6809 -4.1962 0.7189 S 0 0 0 0 0 0 4.6691 -3.2994 -0.7903 C 0 0 0 0 0 0 3.5584 -2.5905 -0.9824 N 0 0 0 0 0 0 5.7243 -3.3447 -1.6668 N 0 0 0 0 0 0 7.0187 -3.9879 -1.7169 C 0 0 0 0 0 0 7.7302 -3.5615 -2.9983 C 0 0 0 0 0 0 7.0962 -2.7709 -3.7396 O 0 0 0 0 0 0 -4.4682 -0.2597 -0.2869 H 0 0 0 0 0 0 -3.5684 -1.4901 -1.1654 H 0 0 0 0 0 0 -3.7551 -1.5992 0.6028 H 0 0 0 0 0 0 -1.9318 -2.8409 -0.1198 H 0 0 0 0 0 0 0.2835 -3.8653 -0.0643 H 0 0 0 0 0 0 -1.1160 1.8951 0.0452 H 0 0 0 0 0 0 0.9075 3.3081 0.1621 H 0 0 0 0 0 0 3.1638 2.2538 0.2131 H 0 0 0 0 0 0 3.3929 -0.1887 0.1487 H 0 0 0 0 0 0 2.5977 -3.8191 1.9768 H 0 0 0 0 0 0 5.7132 -2.8017 -2.5400 H 0 0 0 0 0 0 7.6230 -3.6986 -0.8580 H 0 0 0 0 0 0 6.9075 -5.0714 -1.7119 H 0 0 0 0 0 0 8.8693 -4.0240 -3.2062 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856946 > -24.1839 > 7.52872e-05 > 1 > ZINC03856946-385 $$$$ ZINC03856949 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1520 8.0606 -0.2133 C 0 0 0 0 0 0 1.0144 7.2996 0.1623 O 0 0 0 0 0 0 1.0926 5.9225 0.0946 C 0 0 0 0 0 0 2.3283 5.2351 0.0214 C 0 0 0 0 0 0 2.3653 3.8324 -0.0316 C 0 0 0 0 0 0 1.1708 3.0913 -0.0041 C 0 0 0 0 0 0 1.2322 1.6825 -0.0478 C 0 0 0 0 0 0 0.0507 0.9200 -0.0145 C 0 0 0 0 0 0 -1.1950 1.5668 0.0653 C 0 0 0 0 0 0 -1.2595 2.9723 0.1101 C 0 0 0 0 0 0 -0.0805 3.7582 0.0704 C 0 0 0 0 0 0 -0.1185 5.1818 0.1130 C 0 0 0 0 0 0 -1.3916 5.9158 0.1879 C 0 0 0 0 0 0 -1.8196 6.7513 1.1928 C 0 0 0 0 0 0 -3.3964 7.4235 0.8818 S 0 0 0 0 0 0 -3.4244 6.5379 -0.6331 C 0 0 0 0 0 0 -2.3262 5.8180 -0.8523 N 0 0 0 0 0 0 -4.5015 6.5890 -1.4833 N 0 0 0 0 0 0 -5.8122 7.2002 -1.4774 C 0 0 0 0 0 0 -6.6046 6.6770 -2.6728 C 0 0 0 0 0 0 -6.0038 5.8606 -3.4140 O 0 0 0 0 0 0 2.9506 7.9712 0.5237 H 0 0 0 0 0 0 2.5270 7.7644 -1.1941 H 0 0 0 0 0 0 1.8743 9.1129 -0.2713 H 0 0 0 0 0 0 3.2676 5.7646 0.0101 H 0 0 0 0 0 0 3.3182 3.3277 -0.0884 H 0 0 0 0 0 0 2.1857 1.1794 -0.1093 H 0 0 0 0 0 0 0.0979 -0.1582 -0.0533 H 0 0 0 0 0 0 -2.1082 0.9896 0.0854 H 0 0 0 0 0 0 -2.2353 3.4330 0.1654 H 0 0 0 0 0 0 -1.2885 7.0140 2.0915 H 0 0 0 0 0 0 -4.5350 6.0023 -2.3268 H 0 0 0 0 0 0 -6.3448 6.9552 -0.5594 H 0 0 0 0 0 0 -5.7279 8.2838 -1.5490 H 0 0 0 0 0 0 -7.7720 7.0912 -2.8168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856949 > -15.6169 > 4.77204e-05 > 1 > ZINC03856949-386 $$$$ ZINC03857002 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1763 -6.7807 -2.1672 C 0 0 0 0 0 0 -1.8073 -6.9830 -0.7836 C 0 0 1 0 0 0 -2.0554 -8.0393 -0.6638 H 0 0 0 0 0 0 -0.8878 -6.5789 0.3963 C 0 0 2 0 0 0 0.0866 -7.0617 0.3196 H 0 0 0 0 0 0 -1.4981 -6.9235 1.7598 C 0 0 0 0 0 0 -2.3595 -6.1082 2.1735 O 0 0 0 0 0 0 -0.7391 -5.1396 0.4428 N 0 0 0 0 0 0 0.1550 -4.2144 -0.0367 C 0 0 0 0 0 0 0.1019 -2.9140 0.2402 N 0 0 0 0 0 0 1.1322 -2.1673 -0.3520 C 0 0 0 0 0 0 1.9749 -2.9743 -1.0851 C 0 0 0 0 0 0 1.5152 -4.6556 -1.0498 S 0 0 0 0 0 0 1.1848 -0.7059 -0.1375 C 0 0 0 0 0 0 0.0879 -0.0453 0.4690 C 0 0 0 0 0 0 0.1025 1.3463 0.6845 C 0 0 0 0 0 0 1.2197 2.1052 0.2941 C 0 0 0 0 0 0 2.3173 1.4659 -0.3105 C 0 0 0 0 0 0 2.3050 0.0735 -0.5268 C 0 0 0 0 0 0 3.3911 -0.4893 -1.1100 F 0 0 0 0 0 0 -3.0177 -6.2478 -0.7386 O 0 0 0 0 0 0 -0.2253 -7.3073 -2.2410 H 0 0 0 0 0 0 -1.8325 -7.1577 -2.9510 H 0 0 0 0 0 0 -0.9955 -5.7250 -2.3668 H 0 0 0 0 0 0 -1.3747 -4.8737 1.2009 H 0 0 0 0 0 0 2.8470 -2.6855 -1.6472 H 0 0 0 0 0 0 -0.7814 -0.6101 0.7759 H 0 0 0 0 0 0 -0.7465 1.8255 1.1509 H 0 0 0 0 0 0 1.2352 3.1726 0.4587 H 0 0 0 0 0 0 3.1796 2.0412 -0.6117 H 0 0 0 0 0 0 -3.1558 -6.0761 0.1941 H 0 0 0 0 0 0 -1.0804 -7.9346 2.3566 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857002 > 2_S_21_4_1_3 > 4_R_8_6_2_5 > -39.3604 > 0.00010893 > 1 > 2_S_21_4_1_3 > 4_R_8_6_2_5 > 2_S_21_4_1_3 > 4_R_8_6_2_5 > ZINC03857002-387 $$$$ ZINC03857003 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6980 0.5171 -2.2498 C 0 0 0 0 0 0 -3.1870 1.7631 -1.4974 C 0 0 2 0 0 0 -3.1068 2.6384 -2.1446 H 0 0 0 0 0 0 -2.4296 2.0416 -0.1747 C 0 0 2 0 0 0 -2.5550 1.2167 0.5267 H 0 0 0 0 0 0 -2.8757 3.3444 0.5208 C 0 0 0 0 0 0 -1.9769 4.1857 0.7774 O 0 0 0 0 0 0 -1.0244 2.2674 -0.4216 N 0 0 0 0 0 0 0.1058 1.5029 -0.2594 C 0 0 0 0 0 0 1.3412 1.9965 -0.2313 N 0 0 0 0 0 0 2.3312 1.0260 -0.0170 C 0 0 0 0 0 0 1.7823 -0.2301 0.1170 C 0 0 0 0 0 0 0.0437 -0.2317 -0.0101 S 0 0 0 0 0 0 3.7473 1.4365 0.0460 C 0 0 0 0 0 0 4.0740 2.7989 0.2515 C 0 0 0 0 0 0 5.4151 3.2226 0.3251 C 0 0 0 0 0 0 6.4552 2.2853 0.1949 C 0 0 0 0 0 0 6.1473 0.9275 -0.0081 C 0 0 0 0 0 0 4.8061 0.5015 -0.0820 C 0 0 0 0 0 0 4.5632 -0.8165 -0.2837 F 0 0 0 0 0 0 -4.5540 1.5625 -1.2103 O 0 0 0 0 0 0 -2.7644 -0.3705 -1.6211 H 0 0 0 0 0 0 -3.2951 0.3431 -3.1444 H 0 0 0 0 0 0 -1.6609 0.6317 -2.5636 H 0 0 0 0 0 0 -0.9716 3.2290 -0.0294 H 0 0 0 0 0 0 2.2956 -1.1607 0.2932 H 0 0 0 0 0 0 3.2862 3.5321 0.3574 H 0 0 0 0 0 0 5.6390 4.2682 0.4820 H 0 0 0 0 0 0 7.4850 2.6066 0.2504 H 0 0 0 0 0 0 6.9402 0.2021 -0.1101 H 0 0 0 0 0 0 -4.7503 2.2410 -0.5525 H 0 0 0 0 0 0 -4.0988 3.4821 0.7338 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857003 > 2_R_21_4_1_3 > 4_R_8_6_2_5 > -41.6124 > 0.000140463 > 1 > 2_R_21_4_1_3 > 4_R_8_6_2_5 > 2_R_21_4_1_3 > 4_R_8_6_2_5 > ZINC03857003-388 $$$$ ZINC03857009 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.6207 0.9904 0.2365 C 0 0 0 0 0 0 1.2680 1.6667 0.1571 C 0 0 0 0 0 0 0.0878 0.8981 0.1139 C 0 0 0 0 0 0 -1.1635 1.5378 0.0382 C 0 0 0 0 0 0 -1.2374 2.9444 0.0049 C 0 0 0 0 0 0 -0.0624 3.7287 0.0440 C 0 0 0 0 0 0 1.1885 3.0743 0.1204 C 0 0 0 0 0 0 -0.1429 5.1978 0.0153 C 0 0 0 0 0 0 -1.2534 5.9925 0.1894 C 0 0 0 0 0 0 -0.8896 7.6937 0.0831 S 0 0 0 0 0 0 0.7875 7.2717 -0.2133 C 0 0 0 0 0 0 1.0107 5.9596 -0.2125 N 0 0 0 0 0 0 1.7657 8.2210 -0.3895 N 0 0 0 0 0 0 1.8357 9.6448 -0.1550 C 0 0 2 0 0 0 1.0711 9.9397 0.5636 H 0 0 0 0 0 0 1.6823 10.4331 -1.4803 C 0 0 1 0 0 0 2.5082 10.1748 -2.1456 H 0 0 0 0 0 0 0.3463 10.1989 -2.2003 C 0 0 0 0 0 0 1.7657 11.8146 -1.2050 O 0 0 0 0 0 0 3.2186 9.8264 0.5038 C 0 0 0 0 0 0 3.8710 8.7801 0.7497 O 0 0 0 0 0 0 3.0465 0.8856 -0.7616 H 0 0 0 0 0 0 3.3100 1.5801 0.8421 H 0 0 0 0 0 0 2.5405 0.0002 0.6850 H 0 0 0 0 0 0 0.1379 -0.1807 0.1376 H 0 0 0 0 0 0 -2.0685 0.9495 0.0039 H 0 0 0 0 0 0 -2.2048 3.4175 -0.0588 H 0 0 0 0 0 0 2.0961 3.6615 0.1535 H 0 0 0 0 0 0 -2.2651 5.6846 0.3878 H 0 0 0 0 0 0 2.7054 7.9710 -0.0230 H 0 0 0 0 0 0 -0.4951 10.4459 -1.5534 H 0 0 0 0 0 0 0.2747 10.8133 -3.0973 H 0 0 0 0 0 0 0.2439 9.1580 -2.5056 H 0 0 0 0 0 0 2.4857 11.8756 -0.5648 H 0 0 0 0 0 0 3.6017 10.9991 0.7004 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857009 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > -49.0047 > 5.46124e-05 > 1 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > ZINC03857009-389 $$$$ ZINC03857010 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.8025 4.6039 0.8724 C 0 0 0 0 0 0 8.7654 4.8669 1.9443 C 0 0 0 0 0 0 9.1436 5.4280 3.1802 C 0 0 0 0 0 0 8.1715 5.6646 4.1700 C 0 0 0 0 0 0 6.8222 5.3396 3.9275 C 0 0 0 0 0 0 6.4277 4.7754 2.6932 C 0 0 0 0 0 0 7.4137 4.5421 1.7073 C 0 0 0 0 0 0 5.0190 4.4290 2.4460 C 0 0 0 0 0 0 3.9899 4.3500 3.3568 C 0 0 0 0 0 0 2.4747 3.8949 2.6256 S 0 0 0 0 0 0 3.2915 3.8365 1.0737 C 0 0 0 0 0 0 4.5879 4.1285 1.1471 N 0 0 0 0 0 0 2.6440 3.4846 -0.0865 N 0 0 0 0 0 0 1.3707 2.8670 -0.3770 C 0 0 1 0 0 0 1.0132 2.3258 0.4990 H 0 0 0 0 0 0 0.3338 3.9234 -0.8354 C 0 0 2 0 0 0 0.6845 4.3890 -1.7583 H 0 0 0 0 0 0 0.0369 5.0082 0.2101 C 0 0 0 0 0 0 -0.8881 3.2757 -1.1160 O 0 0 0 0 0 0 1.7187 1.8404 -1.4745 C 0 0 0 0 0 0 2.9341 1.7200 -1.7731 O 0 0 0 0 0 0 10.1500 3.5724 0.9320 H 0 0 0 0 0 0 9.3789 4.7653 -0.1196 H 0 0 0 0 0 0 10.6611 5.2662 0.9841 H 0 0 0 0 0 0 10.1768 5.6779 3.3728 H 0 0 0 0 0 0 8.4601 6.0966 5.1167 H 0 0 0 0 0 0 6.0897 5.5329 4.6955 H 0 0 0 0 0 0 7.1272 4.1058 0.7600 H 0 0 0 0 0 0 4.0296 4.5181 4.4188 H 0 0 0 0 0 0 3.2158 2.9624 -0.7795 H 0 0 0 0 0 0 0.9277 5.5973 0.4260 H 0 0 0 0 0 0 -0.7317 5.6929 -0.1470 H 0 0 0 0 0 0 -0.3110 4.5667 1.1436 H 0 0 0 0 0 0 -0.6187 2.4751 -1.5834 H 0 0 0 0 0 0 0.7632 1.2419 -2.0124 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857010 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > -49.0053 > 0.000108218 > 1 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > 14_S_13_20_16_15 > 16_S_19_14_18_17 > ZINC03857010-390 $$$$ ZINC03857011 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.5232 1.0200 0.2278 C 0 0 0 0 0 0 1.1922 1.7327 0.1103 C 0 0 0 0 0 0 -0.0043 0.9962 0.0029 C 0 0 0 0 0 0 -1.2354 1.6696 -0.1051 C 0 0 0 0 0 0 -1.2728 3.0780 -0.1070 C 0 0 0 0 0 0 -0.0810 3.8303 -0.0044 C 0 0 0 0 0 0 1.1493 3.1425 0.1045 C 0 0 0 0 0 0 -0.1247 5.3011 -0.0009 C 0 0 0 0 0 0 -1.2186 6.1173 0.1763 C 0 0 0 0 0 0 -0.8153 7.8116 0.1111 S 0 0 0 0 0 0 0.8572 7.3558 -0.1607 C 0 0 0 0 0 0 1.0501 6.0387 -0.2032 N 0 0 0 0 0 0 1.8670 8.2772 -0.3216 N 0 0 0 0 0 0 1.9325 9.7003 -0.0463 C 0 0 2 0 0 0 1.0830 10.2055 -0.5064 H 0 0 0 0 0 0 3.2599 10.2284 -0.6411 C 0 0 2 0 0 0 3.3988 11.2595 -0.3104 H 0 0 0 0 0 0 3.3099 10.1838 -2.1749 C 0 0 0 0 0 0 4.3323 9.4562 -0.1280 O 0 0 0 0 0 0 1.8481 9.9053 1.4755 C 0 0 0 0 0 0 2.8288 9.4902 2.1375 O 0 0 0 0 0 0 2.9942 0.9417 -0.7521 H 0 0 0 0 0 0 3.1953 1.5693 0.8882 H 0 0 0 0 0 0 2.3982 0.0161 0.6337 H 0 0 0 0 0 0 0.0174 -0.0838 0.0035 H 0 0 0 0 0 0 -2.1531 1.1064 -0.1869 H 0 0 0 0 0 0 -2.2244 3.5787 -0.1949 H 0 0 0 0 0 0 2.0681 3.7062 0.1887 H 0 0 0 0 0 0 -2.2390 5.8325 0.3627 H 0 0 0 0 0 0 2.7887 7.9067 -0.1398 H 0 0 0 0 0 0 2.4968 10.7683 -2.6042 H 0 0 0 0 0 0 4.2500 10.5913 -2.5453 H 0 0 0 0 0 0 3.2186 9.1630 -2.5461 H 0 0 0 0 0 0 4.1134 9.3852 0.8120 H 0 0 0 0 0 0 0.8094 10.4232 1.9336 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857011 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > -46.2102 > 0.000110701 > 1 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > ZINC03857011-391 $$$$ ZINC03857013 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7930 8.5264 0.9803 C 0 0 0 0 0 0 1.8811 7.6482 0.3988 C 0 0 0 0 0 0 3.0774 8.2179 -0.0802 C 0 0 0 0 0 0 4.0802 7.3916 -0.6206 C 0 0 0 0 0 0 3.8889 5.9972 -0.6845 C 0 0 0 0 0 0 2.6938 5.4104 -0.2097 C 0 0 0 0 0 0 1.6940 6.2521 0.3305 C 0 0 0 0 0 0 2.4946 3.9531 -0.2830 C 0 0 0 0 0 0 3.2872 3.0152 -0.9061 C 0 0 0 0 0 0 2.6714 1.3927 -0.7419 S 0 0 0 0 0 0 1.3305 2.0432 0.1820 C 0 0 0 0 0 0 1.3835 3.3644 0.3358 N 0 0 0 0 0 0 0.3361 1.2457 0.6950 N 0 0 0 0 0 0 -0.0301 -0.1547 0.6568 C 0 0 2 0 0 0 0.7646 -0.7565 1.0978 H 0 0 0 0 0 0 -0.3302 -0.6312 -0.7804 C 0 0 0 0 0 0 -1.1345 0.3132 -1.4674 O 0 0 0 0 0 0 -1.2555 -0.2488 1.5751 C 0 0 0 0 0 0 -1.9415 0.7994 1.6718 O 0 0 0 0 0 0 0.0525 8.7618 0.2157 H 0 0 0 0 0 0 0.2869 8.0175 1.8015 H 0 0 0 0 0 0 1.2035 9.4603 1.3646 H 0 0 0 0 0 0 3.2296 9.2864 -0.0351 H 0 0 0 0 0 0 4.9983 7.8270 -0.9863 H 0 0 0 0 0 0 4.6711 5.3807 -1.0986 H 0 0 0 0 0 0 0.7722 5.8200 0.6950 H 0 0 0 0 0 0 4.1947 3.1755 -1.4609 H 0 0 0 0 0 0 -0.4673 1.6657 1.1803 H 0 0 0 0 0 0 0.5921 -0.7886 -1.3379 H 0 0 0 0 0 0 -0.8487 -1.5910 -0.7467 H 0 0 0 0 0 0 -1.6675 0.7141 -0.7854 H 0 0 0 0 0 0 -1.4639 -1.3290 2.1603 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857013 > 14_R_13_18_16_15 > -40.5218 > 0.0001294 > 1 > 14_R_13_18_16_15 > 14_R_13_18_16_15 > ZINC03857013-392 $$$$ ZINC03857018 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1917 -4.0950 -1.1443 C 0 0 0 0 0 0 1.2505 -4.7328 -2.1544 C 0 0 0 0 0 0 1.4823 -6.0672 -2.5531 C 0 0 0 0 0 0 0.6453 -6.6860 -3.5005 C 0 0 0 0 0 0 -0.4308 -5.9721 -4.0580 C 0 0 0 0 0 0 -0.6688 -4.6420 -3.6628 C 0 0 0 0 0 0 0.1580 -4.0132 -2.7071 C 0 0 0 0 0 0 -0.1360 -2.6236 -2.3413 C 0 0 0 0 0 0 -0.3048 -1.5576 -3.1917 C 0 0 0 0 0 0 -0.6217 -0.0692 -2.3426 S 0 0 0 0 0 0 -0.5363 -0.9655 -0.8344 C 0 0 0 0 0 0 -0.3083 -2.2671 -0.9986 N 0 0 0 0 0 0 -0.6897 -0.3719 0.3978 N 0 0 0 0 0 0 -0.5835 1.0136 0.8149 C 0 0 1 0 0 0 -1.2175 1.6398 0.1868 H 0 0 0 0 0 0 -1.0396 1.0929 2.2915 C 0 0 1 0 0 0 -0.8207 2.0949 2.6654 H 0 0 0 0 0 0 -2.5329 0.7991 2.4925 C 0 0 0 0 0 0 -0.2865 0.1666 3.0560 O 0 0 0 0 0 0 0.8761 1.4608 0.6265 C 0 0 0 0 0 0 1.7173 0.9052 1.3724 O 0 0 0 0 0 0 1.7060 -4.0200 -0.1708 H 0 0 0 0 0 0 3.1055 -4.6758 -1.0230 H 0 0 0 0 0 0 2.4770 -3.0897 -1.4573 H 0 0 0 0 0 0 2.3083 -6.6216 -2.1323 H 0 0 0 0 0 0 0.8303 -7.7075 -3.7984 H 0 0 0 0 0 0 -1.0760 -6.4433 -4.7846 H 0 0 0 0 0 0 -1.5005 -4.0979 -4.0857 H 0 0 0 0 0 0 -0.2293 -1.5525 -4.2654 H 0 0 0 0 0 0 -0.3148 -0.9241 1.1558 H 0 0 0 0 0 0 -2.7859 -0.2114 2.1712 H 0 0 0 0 0 0 -2.8105 0.8954 3.5417 H 0 0 0 0 0 0 -3.1436 1.4942 1.9171 H 0 0 0 0 0 0 0.6132 0.2957 2.7241 H 0 0 0 0 0 0 1.1162 2.2938 -0.2707 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857018 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > -42.1957 > 7.32952e-05 > 1 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > 14_S_13_20_16_15 > 16_R_19_14_18_17 > ZINC03857018-393 $$$$ ZINC03857019 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.6016 -1.1018 0.6541 C 0 0 0 0 0 0 -6.3935 -1.8611 1.9550 C 0 0 0 0 0 0 -7.4231 -2.7110 2.4148 C 0 0 0 0 0 0 -7.2801 -3.4208 3.6214 C 0 0 0 0 0 0 -6.1035 -3.2845 4.3793 C 0 0 0 0 0 0 -5.0720 -2.4408 3.9256 C 0 0 0 0 0 0 -5.1987 -1.7288 2.7130 C 0 0 0 0 0 0 -4.0887 -0.8594 2.3031 C 0 0 0 0 0 0 -3.4342 0.0709 3.0749 C 0 0 0 0 0 0 -2.1669 0.8910 2.2041 S 0 0 0 0 0 0 -2.5648 -0.0825 0.7983 C 0 0 0 0 0 0 -3.5555 -0.9453 1.0118 N 0 0 0 0 0 0 -1.9014 0.0489 -0.3972 N 0 0 0 0 0 0 -0.8985 0.9265 -0.9605 C 0 0 2 0 0 0 -0.0113 0.9297 -0.3270 H 0 0 0 0 0 0 -1.4922 2.3554 -1.0953 C 0 0 1 0 0 0 -1.7479 2.7308 -0.1051 H 0 0 0 0 0 0 -0.5365 3.3664 -1.7424 C 0 0 0 0 0 0 -2.6868 2.3161 -1.8545 O 0 0 0 0 0 0 -0.5561 0.2493 -2.2952 C 0 0 0 0 0 0 -1.5402 -0.2261 -2.9142 O 0 0 0 0 0 0 -6.0082 -1.5511 -0.1432 H 0 0 0 0 0 0 -7.6462 -1.1128 0.3445 H 0 0 0 0 0 0 -6.2967 -0.0598 0.7574 H 0 0 0 0 0 0 -8.3305 -2.8219 1.8393 H 0 0 0 0 0 0 -8.0725 -4.0705 3.9627 H 0 0 0 0 0 0 -5.9878 -3.8301 5.3041 H 0 0 0 0 0 0 -4.1652 -2.3477 4.5050 H 0 0 0 0 0 0 -3.6350 0.3310 4.1000 H 0 0 0 0 0 0 -2.1856 -0.5180 -1.2026 H 0 0 0 0 0 0 -0.2861 3.0803 -2.7648 H 0 0 0 0 0 0 -0.9796 4.3613 -1.7732 H 0 0 0 0 0 0 0.3964 3.4288 -1.1825 H 0 0 0 0 0 0 -2.5901 1.5418 -2.4122 H 0 0 0 0 0 0 0.6414 0.1770 -2.6334 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857019 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > -40.6426 > 0.000209688 > 1 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > 14_R_13_20_16_15 > 16_R_19_14_18_17 > ZINC03857019-394 $$$$ ZINC03857021 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2833 4.6465 1.8074 C 0 0 0 0 0 0 0.0451 3.5103 0.8255 C 0 0 0 0 0 0 -1.1145 2.7187 0.9749 C 0 0 0 0 0 0 -1.3678 1.6474 0.0983 C 0 0 0 0 0 0 -0.4602 1.3591 -0.9364 C 0 0 0 0 0 0 0.6967 2.1457 -1.0925 C 0 0 0 0 0 0 0.9597 3.2282 -0.2251 C 0 0 0 0 0 0 2.1897 4.0011 -0.4390 C 0 0 0 0 0 0 3.4591 3.5066 -0.6221 C 0 0 0 0 0 0 4.6411 4.7656 -0.8551 S 0 0 0 0 0 0 3.3499 5.9451 -0.6979 C 0 0 0 0 0 0 2.1505 5.3984 -0.5118 N 0 0 0 0 0 0 3.5746 7.2966 -0.7892 N 0 0 0 0 0 0 4.7148 8.1583 -1.0218 C 0 0 2 0 0 0 5.4441 7.6625 -1.6627 H 0 0 0 0 0 0 5.3498 8.5791 0.3280 C 0 0 2 0 0 0 6.0662 9.3767 0.1224 H 0 0 0 0 0 0 6.0763 7.4446 1.0617 C 0 0 0 0 0 0 4.3591 9.1025 1.1952 O 0 0 0 0 0 0 4.1236 9.3491 -1.7843 C 0 0 0 0 0 0 3.0037 9.7371 -1.3692 O 0 0 0 0 0 0 0.0814 5.6056 1.3288 H 0 0 0 0 0 0 -0.3607 4.5635 2.6824 H 0 0 0 0 0 0 1.3170 4.6515 2.1547 H 0 0 0 0 0 0 -1.8177 2.9328 1.7664 H 0 0 0 0 0 0 -2.2594 1.0500 0.2192 H 0 0 0 0 0 0 -0.6525 0.5406 -1.6142 H 0 0 0 0 0 0 1.3851 1.9282 -1.8959 H 0 0 0 0 0 0 3.7676 2.4752 -0.6239 H 0 0 0 0 0 0 2.7783 7.9282 -0.9107 H 0 0 0 0 0 0 6.8309 6.9887 0.4215 H 0 0 0 0 0 0 6.5737 7.8184 1.9561 H 0 0 0 0 0 0 5.3796 6.6667 1.3720 H 0 0 0 0 0 0 3.7137 9.4962 0.6052 H 0 0 0 0 0 0 4.7610 9.8069 -2.7525 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03857021 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > -42.3551 > 5.62702e-05 > 1 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > 14_R_13_20_16_15 > 16_S_19_14_18_17 > ZINC03857021-395 $$$$ ZINC03857022 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.6657 4.7336 1.8529 C 0 0 0 0 0 0 0.3089 3.5944 0.9103 C 0 0 0 0 0 0 -0.7991 2.7770 1.2229 C 0 0 0 0 0 0 -1.1529 1.7011 0.3875 C 0 0 0 0 0 0 -0.3981 1.4336 -0.7686 C 0 0 0 0 0 0 0.7065 2.2461 -1.0875 C 0 0 0 0 0 0 1.0670 3.3337 -0.2627 C 0 0 0 0 0 0 2.2339 4.1368 -0.6458 C 0 0 0 0 0 0 3.4855 3.6786 -0.9812 C 0 0 0 0 0 0 4.5926 4.9713 -1.3559 S 0 0 0 0 0 0 3.2880 6.1114 -1.0682 C 0 0 0 0 0 0 2.1391 5.5305 -0.7307 N 0 0 0 0 0 0 3.4635 7.4729 -1.1467 N 0 0 0 0 0 0 4.6542 8.2830 -1.0073 C 0 0 1 0 0 0 5.5500 7.6831 -1.1670 H 0 0 0 0 0 0 4.6254 9.4729 -1.9884 C 0 0 0 0 0 0 3.4402 10.2351 -1.8273 O 0 0 0 0 0 0 4.6153 8.7256 0.4559 C 0 0 0 0 0 0 3.4996 9.1579 0.8347 O 0 0 0 0 0 0 0.3770 5.6903 1.4157 H 0 0 0 0 0 0 0.1602 4.6353 2.8131 H 0 0 0 0 0 0 1.7390 4.7609 2.0449 H 0 0 0 0 0 0 -1.3832 2.9744 2.1098 H 0 0 0 0 0 0 -2.0033 1.0830 0.6348 H 0 0 0 0 0 0 -0.6673 0.6103 -1.4135 H 0 0 0 0 0 0 1.2783 2.0443 -1.9812 H 0 0 0 0 0 0 3.8273 2.6580 -1.0017 H 0 0 0 0 0 0 2.8644 7.9433 -0.4624 H 0 0 0 0 0 0 5.4867 10.1157 -1.8018 H 0 0 0 0 0 0 4.6967 9.1274 -3.0193 H 0 0 0 0 0 0 3.2282 10.1519 -0.8944 H 0 0 0 0 0 0 5.6368 8.5683 1.1513 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857022 > 14_S_13_18_16_15 > -34.9811 > 9.00441e-05 > 1 > 14_S_13_18_16_15 > 14_S_13_18_16_15 > ZINC03857022-396 $$$$ ZINC03857023 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2563 4.9287 1.6532 C 0 0 0 0 0 0 0.1017 3.6853 0.7917 C 0 0 0 0 0 0 -1.0447 2.8795 0.9653 C 0 0 0 0 0 0 -1.2209 1.7112 0.2010 C 0 0 0 0 0 0 -0.2485 1.3389 -0.7442 C 0 0 0 0 0 0 0.8957 2.1389 -0.9241 C 0 0 0 0 0 0 1.0815 3.3179 -0.1698 C 0 0 0 0 0 0 2.3016 4.1012 -0.4012 C 0 0 0 0 0 0 3.5923 3.6313 -0.4538 C 0 0 0 0 0 0 4.7533 4.8957 -0.7536 S 0 0 0 0 0 0 3.4237 6.0405 -0.8144 C 0 0 0 0 0 0 2.2298 5.4793 -0.6357 N 0 0 0 0 0 0 3.6199 7.3836 -1.0271 N 0 0 0 0 0 0 4.7467 8.2861 -1.1393 C 0 0 2 0 0 0 5.3528 8.0173 -2.0045 H 0 0 0 0 0 0 5.6060 8.2897 0.1431 C 0 0 0 0 0 0 4.7852 8.3665 1.2972 O 0 0 0 0 0 0 4.1062 9.6521 -1.4134 C 0 0 0 0 0 0 2.9657 9.8216 -0.9147 O 0 0 0 0 0 0 0.0574 5.8235 1.0619 H 0 0 0 0 0 0 -0.4329 4.9217 2.4971 H 0 0 0 0 0 0 1.2686 5.0039 2.0517 H 0 0 0 0 0 0 -1.7968 3.1575 1.6891 H 0 0 0 0 0 0 -2.1027 1.1032 0.3396 H 0 0 0 0 0 0 -0.3810 0.4448 -1.3353 H 0 0 0 0 0 0 1.6349 1.8555 -1.6588 H 0 0 0 0 0 0 3.9277 2.6177 -0.3162 H 0 0 0 0 0 0 2.8246 8.0327 -0.9819 H 0 0 0 0 0 0 6.2242 7.3950 0.2008 H 0 0 0 0 0 0 6.2845 9.1444 0.1255 H 0 0 0 0 0 0 4.0299 8.8794 1.0179 H 0 0 0 0 0 0 4.7420 10.4668 -2.1095 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857023 > 14_R_13_18_16_15 > -36.1489 > 8.28803e-05 > 1 > 14_R_13_18_16_15 > 14_R_13_18_16_15 > ZINC03857023-397 $$$$ ZINC03857036 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9044 -0.6882 -0.0384 C 0 0 0 0 0 0 2.4273 -0.2911 -0.0231 C 0 0 0 0 0 0 2.3484 1.1256 -0.0149 O 0 0 0 0 0 0 1.1028 1.7154 -0.0006 C 0 0 0 0 0 0 -0.1178 0.9972 0.0066 C 0 0 0 0 0 0 -1.3448 1.6857 0.0213 C 0 0 0 0 0 0 -1.3669 3.0929 0.0288 C 0 0 0 0 0 0 -0.1621 3.8303 0.0218 C 0 0 0 0 0 0 1.0632 3.1243 0.0071 C 0 0 0 0 0 0 -0.1879 5.3029 0.0298 C 0 0 0 0 0 0 -1.2859 6.1344 0.0440 C 0 0 0 0 0 0 -0.8566 7.8236 0.0490 S 0 0 0 0 0 0 0.8300 7.3475 0.0313 C 0 0 0 0 0 0 1.0107 6.0288 0.0228 N 0 0 0 0 0 0 1.8440 8.2731 0.0270 N 0 0 0 0 0 0 1.9466 9.7157 0.0336 C 0 0 0 0 0 0 3.4228 10.1044 0.0224 C 0 0 0 0 0 0 4.2403 9.1515 0.0100 O 0 0 0 0 0 0 4.0198 -1.7717 -0.0451 H 0 0 0 0 0 0 4.4041 -0.2897 -0.9216 H 0 0 0 0 0 0 4.4199 -0.2989 0.8398 H 0 0 0 0 0 0 1.9451 -0.7043 0.8641 H 0 0 0 0 0 0 1.9292 -0.6951 -0.9058 H 0 0 0 0 0 0 -0.1391 -0.0813 0.0011 H 0 0 0 0 0 0 -2.2724 1.1328 0.0267 H 0 0 0 0 0 0 -2.3186 3.6005 0.0401 H 0 0 0 0 0 0 1.9968 3.6694 0.0016 H 0 0 0 0 0 0 -2.3266 5.8631 0.0519 H 0 0 0 0 0 0 2.8296 7.9807 0.0166 H 0 0 0 0 0 0 1.4580 10.1375 -0.8438 H 0 0 0 0 0 0 1.4739 10.1283 0.9240 H 0 0 0 0 0 0 3.6986 11.3205 0.0262 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857036 > -40.545 > 0.00011591 > 1 > ZINC03857036-398 $$$$ ZINC03857071 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.3774 -9.6697 0.5896 C 0 0 0 0 0 0 6.8478 -8.3362 0.6581 C 0 0 0 0 0 0 5.9479 -7.2510 0.5647 C 0 0 0 0 0 0 4.5792 -7.5288 0.4027 C 0 0 0 0 0 0 4.1165 -8.8479 0.3351 C 0 0 0 0 0 0 5.0001 -9.9378 0.4266 C 0 0 0 0 0 0 2.6077 -8.9008 0.1583 C 0 0 0 0 0 0 2.2845 -7.4189 0.1373 C 0 0 0 0 0 0 3.4339 -6.6366 0.2787 C 0 0 0 0 0 0 3.3514 -5.2337 0.2862 C 0 0 0 0 0 0 2.0811 -4.6308 0.1447 C 0 0 0 0 0 0 0.9105 -5.4246 -0.0090 C 0 0 0 0 0 0 1.0151 -6.8341 -0.0034 C 0 0 0 0 0 0 -0.3986 -4.8922 -0.1388 N 0 0 0 0 0 0 -0.8133 -3.6688 -0.5013 C 0 0 0 0 0 0 -0.0467 -2.7304 -0.7219 O 0 0 0 0 0 0 -2.2638 -3.5082 -0.5538 C 0 0 0 0 0 0 -3.1985 -4.4668 -0.7647 C 0 0 0 0 0 0 -3.0500 -5.9790 -1.0366 C 0 0 0 0 0 0 -2.4151 -6.6146 -0.1671 O 0 0 0 0 0 0 7.0769 -10.4895 0.6619 H 0 0 0 0 0 0 7.9033 -8.1450 0.7823 H 0 0 0 0 0 0 6.2983 -6.2310 0.6153 H 0 0 0 0 0 0 4.6333 -10.9523 0.3727 H 0 0 0 0 0 0 2.3279 -9.3794 -0.7804 H 0 0 0 0 0 0 2.1202 -9.4002 0.9956 H 0 0 0 0 0 0 4.2365 -4.6274 0.3995 H 0 0 0 0 0 0 2.0217 -3.5538 0.1628 H 0 0 0 0 0 0 0.1308 -7.4491 -0.1115 H 0 0 0 0 0 0 -1.1675 -5.5759 -0.0537 H 0 0 0 0 0 0 -2.6268 -2.5037 -0.4098 H 0 0 0 0 0 0 -4.2240 -4.1366 -0.7597 H 0 0 0 0 0 0 -3.5421 -6.3953 -2.1017 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03857071 > -22.2853 > 5.10489e-05 > 1 > ZINC03857071-399 $$$$ ZINC03857149 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7740 -2.1223 2.5343 C 0 0 0 0 0 0 2.0522 -2.7909 1.1695 C 0 0 0 0 0 0 1.6135 -4.2675 1.2644 C 0 0 0 0 0 0 1.3751 -2.0439 -0.0342 C 0 0 2 0 0 0 0.3489 -2.4098 -0.0466 H 0 0 0 0 0 0 1.8496 -2.4182 -1.4564 C 0 0 0 0 0 0 1.5132 -1.6316 -2.3714 O 0 0 0 0 0 0 1.3834 -0.5546 0.0780 N 0 0 0 0 0 0 0.2020 0.1021 0.1739 C 0 0 0 0 0 0 -0.8950 -0.4406 0.3460 O 0 0 0 0 0 0 0.3594 1.5435 0.1011 C 0 0 0 0 0 0 -0.6952 2.3891 0.0989 C 0 0 0 0 0 0 -0.7059 3.8599 0.0689 C 0 0 0 0 0 0 -1.9104 4.5202 -0.2440 C 0 0 0 0 0 0 -1.9313 5.9238 -0.2988 C 0 0 0 0 0 0 -0.7440 6.6261 -0.0389 C 0 0 0 0 0 0 0.4124 5.8879 0.2604 C 0 0 0 0 0 0 0.4312 4.5437 0.3147 N 0 0 0 0 0 0 2.0706 1.8884 0.0121 S 0 0 0 0 0 0 2.5149 0.2140 0.0502 C 0 0 0 0 0 0 4.1423 -0.1810 0.1249 S 0 0 0 0 0 0 0.7023 -2.0331 2.7148 H 0 0 0 0 0 0 2.2024 -2.7053 3.3495 H 0 0 0 0 0 0 2.2103 -1.1270 2.6015 H 0 0 0 0 0 0 3.1302 -2.8020 1.0080 H 0 0 0 0 0 0 1.8516 -4.8174 0.3539 H 0 0 0 0 0 0 2.1197 -4.7791 2.0824 H 0 0 0 0 0 0 0.5391 -4.3535 1.4256 H 0 0 0 0 0 0 -1.6767 1.9401 0.1575 H 0 0 0 0 0 0 -2.8083 3.9556 -0.4491 H 0 0 0 0 0 0 -2.8425 6.4512 -0.5391 H 0 0 0 0 0 0 -0.7140 7.7044 -0.0727 H 0 0 0 0 0 0 1.3469 6.3898 0.4634 H 0 0 0 0 0 0 2.5392 -3.4462 -1.6138 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 34 -1 M END > ZINC03857149 > 4_R_8_6_2_5 > -59.4032 > 6.28196e-05 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03857149-400 $$$$ ZINC03857349 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2412 2.1727 10.5125 C 0 0 0 0 0 0 0.3282 0.8848 10.5308 C 0 0 0 0 0 0 0.6990 0.2599 9.3237 C 0 0 0 0 0 0 0.4942 0.9183 8.0910 C 0 0 0 0 0 0 -0.0687 2.2138 8.0786 C 0 0 0 0 0 0 -0.4373 2.8376 9.2867 C 0 0 0 0 0 0 0.8917 0.2786 6.8240 C 0 0 0 0 0 0 1.8625 -0.6283 6.6770 C 0 0 0 0 0 0 2.0096 -1.2258 5.0350 S 0 0 0 0 0 0 0.5930 -0.1693 4.5356 C 0 0 0 0 0 0 -0.0193 0.0298 3.4148 N 0 0 0 0 0 0 0.4021 -0.6095 2.2573 C 0 0 0 0 0 0 1.2811 -1.4625 2.1135 O 0 0 0 0 0 0 -0.3927 -0.1582 1.0287 C 0 0 0 0 0 0 -0.1634 1.3265 0.6803 C 0 0 0 0 0 0 -0.9332 1.7697 -0.5820 C 0 0 0 0 0 0 -0.7560 3.2558 -0.9069 C 0 0 0 0 0 0 -0.0122 3.9447 -0.1743 O 0 0 0 0 0 0 0.1808 0.5076 5.6667 N 0 0 0 0 0 0 -0.5860 1.1612 5.6496 H 0 0 0 0 0 0 -0.5243 2.6528 11.4381 H 0 0 0 0 0 0 0.4804 0.3751 11.4709 H 0 0 0 0 0 0 1.1288 -0.7304 9.3508 H 0 0 0 0 0 0 -0.2077 2.7438 7.1473 H 0 0 0 0 0 0 -0.8660 3.8293 9.2710 H 0 0 0 0 0 0 2.5263 -0.9879 7.4479 H 0 0 0 0 0 0 -1.4524 -0.3386 1.2103 H 0 0 0 0 0 0 -0.1130 -0.7803 0.1780 H 0 0 0 0 0 0 0.9013 1.5151 0.5342 H 0 0 0 0 0 0 -0.4671 1.9577 1.5170 H 0 0 0 0 0 0 -0.6054 1.1972 -1.4487 H 0 0 0 0 0 0 -1.9996 1.5848 -0.4591 H 0 0 0 0 0 0 -1.3834 3.6772 -1.9014 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 M CHG 1 33 -1 M END > ZINC03857349 > -6.6326 > 0.000135521 > 1 > ZINC03857349-401 $$$$ ZINC03857413 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.3424 7.7034 2.5826 C 0 0 0 0 0 0 7.2894 6.6703 1.9957 C 0 0 0 0 0 0 8.6550 6.9968 1.8511 C 0 0 0 0 0 0 9.5561 6.0667 1.3016 C 0 0 0 0 0 0 9.0946 4.8022 0.8957 C 0 0 0 0 0 0 7.7342 4.4719 1.0388 C 0 0 0 0 0 0 6.8175 5.3963 1.5887 C 0 0 0 0 0 0 5.3888 5.0541 1.7252 C 0 0 0 0 0 0 4.6168 4.3692 0.8541 C 0 0 0 0 0 0 3.2206 4.0503 1.1056 C 0 0 0 0 0 0 2.6229 4.4226 2.1209 O 0 0 0 0 0 0 2.6580 3.3495 0.0898 N 0 0 0 0 0 0 3.4379 3.1358 -1.0144 C 0 0 0 0 0 0 3.1114 2.4573 -2.5116 S 0 0 0 0 0 0 5.0216 3.7851 -0.7394 S 0 0 0 0 0 0 1.3026 2.7575 0.2978 C 0 0 1 0 0 0 0.8665 3.1126 1.2312 H 0 0 0 0 0 0 0.2608 3.1326 -0.7856 C 0 0 0 0 0 0 1.4217 1.2421 0.5250 C 0 0 0 0 0 0 2.5536 0.7979 0.8252 O 0 0 0 0 0 0 5.9654 7.3662 3.5484 H 0 0 0 0 0 0 6.8380 8.6628 2.7303 H 0 0 0 0 0 0 5.4932 7.8657 1.9178 H 0 0 0 0 0 0 9.0189 7.9657 2.1599 H 0 0 0 0 0 0 10.6000 6.3218 1.1935 H 0 0 0 0 0 0 9.7817 4.0809 0.4782 H 0 0 0 0 0 0 7.4020 3.4885 0.7399 H 0 0 0 0 0 0 4.9392 5.3354 2.6676 H 0 0 0 0 0 0 -0.7437 2.9406 -0.4075 H 0 0 0 0 0 0 0.3176 4.1854 -1.0568 H 0 0 0 0 0 0 0.3545 2.5274 -1.6857 H 0 0 0 0 0 0 0.3801 0.5634 0.4139 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857413 > 16_S_12_19_18_17 > -21.0525 > 9.16772e-05 > 1 > 16_S_12_19_18_17 > 16_S_12_19_18_17 > ZINC03857413-402 $$$$ ZINC03857415 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.1131 -2.8343 -1.1680 C 0 0 0 0 0 0 1.2778 -2.0757 -0.1065 C 0 0 1 0 0 0 0.2606 -2.4377 -0.2535 H 0 0 0 0 0 0 1.5969 -2.5055 1.3340 C 0 0 0 0 0 0 1.5284 -1.6242 2.2212 O 0 0 0 0 0 0 1.3286 -0.5865 -0.2166 N 0 0 0 0 0 0 0.1580 0.0979 -0.2520 C 0 0 0 0 0 0 -0.9556 -0.4178 -0.3984 O 0 0 0 0 0 0 0.3457 1.5337 -0.1475 C 0 0 0 0 0 0 -0.6909 2.4001 -0.1045 C 0 0 0 0 0 0 -0.6699 3.8695 -0.0370 C 0 0 0 0 0 0 -1.8506 4.5457 0.3282 C 0 0 0 0 0 0 -1.8403 5.9474 0.4196 C 0 0 0 0 0 0 -0.6465 6.6320 0.1427 C 0 0 0 0 0 0 0.4849 5.8786 -0.2095 C 0 0 0 0 0 0 0.4738 4.5362 -0.2990 N 0 0 0 0 0 0 2.0636 1.8418 -0.0752 S 0 0 0 0 0 0 2.4741 0.1600 -0.1558 C 0 0 0 0 0 0 4.0961 -0.2590 -0.2092 S 0 0 0 0 0 0 3.1690 -2.8916 -0.9084 H 0 0 0 0 0 0 1.7716 -3.8679 -1.2303 H 0 0 0 0 0 0 2.0128 -2.3914 -2.1574 H 0 0 0 0 0 0 -1.6826 1.9734 -0.1575 H 0 0 0 0 0 0 -2.7536 3.9940 0.5455 H 0 0 0 0 0 0 -2.7328 6.4867 0.7004 H 0 0 0 0 0 0 -0.5929 7.7083 0.2034 H 0 0 0 0 0 0 1.4234 6.3667 -0.4271 H 0 0 0 0 0 0 1.8791 -3.7067 1.5227 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M CHG 1 28 -1 M END > ZINC03857415 > 2_S_6_4_1_3 > -69.0869 > 8.2084e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03857415-403 $$$$ ZINC03857416 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.2202 -6.5067 1.1343 C 0 0 0 0 0 0 -3.1742 -5.3642 0.0890 C 0 0 2 0 0 0 -4.0979 -4.8100 0.2531 H 0 0 0 0 0 0 -3.3181 -5.8625 -1.3577 C 0 0 0 0 0 0 -2.6892 -5.2374 -2.2420 O 0 0 0 0 0 0 -1.9898 -4.4602 0.2006 N 0 0 0 0 0 0 -2.2032 -3.1219 0.2577 C 0 0 0 0 0 0 -3.3068 -2.5906 0.4227 O 0 0 0 0 0 0 -0.9754 -2.3544 0.1524 C 0 0 0 0 0 0 -0.9638 -1.0029 0.1290 C 0 0 0 0 0 0 0.1846 -0.0859 0.0637 C 0 0 0 0 0 0 -0.0455 1.2609 -0.2796 C 0 0 0 0 0 0 1.0436 2.1437 -0.3688 C 0 0 0 0 0 0 2.3329 1.6516 -0.1118 C 0 0 0 0 0 0 2.4718 0.2941 0.2193 C 0 0 0 0 0 0 1.4280 -0.5505 0.3067 N 0 0 0 0 0 0 0.3519 -3.4854 0.0505 S 0 0 0 0 0 0 -0.6868 -4.8709 0.1210 C 0 0 0 0 0 0 0.0189 -6.3910 0.1452 S 0 0 0 0 0 0 -2.9317 -6.1626 2.1261 H 0 0 0 0 0 0 -4.2351 -6.8994 1.2008 H 0 0 0 0 0 0 -2.5971 -7.3551 0.8562 H 0 0 0 0 0 0 -1.9223 -0.5081 0.1987 H 0 0 0 0 0 0 -1.0469 1.6119 -0.4820 H 0 0 0 0 0 0 0.8915 3.1798 -0.6331 H 0 0 0 0 0 0 3.1982 2.2939 -0.1716 H 0 0 0 0 0 0 3.4466 -0.1248 0.4212 H 0 0 0 0 0 0 -4.0694 -6.8400 -1.5534 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M CHG 1 28 -1 M END > ZINC03857416 > 2_R_6_4_1_3 > -69.0869 > 9.43988e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03857416-404 $$$$ ZINC03857882 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.8958 -0.8896 4.4578 C 0 0 0 0 0 0 -6.8029 -1.0743 3.5719 O 0 0 0 0 0 0 -6.9258 -1.9967 2.5522 C 0 0 0 0 0 0 -8.1026 -2.7555 2.3258 C 0 0 0 0 0 0 -8.1700 -3.6761 1.2637 C 0 0 0 0 0 0 -7.0628 -3.8522 0.4168 C 0 0 0 0 0 0 -5.8918 -3.1041 0.6328 C 0 0 0 0 0 0 -5.8119 -2.1752 1.6947 C 0 0 0 0 0 0 -4.5950 -1.3716 1.9201 C 0 0 0 0 0 0 -3.7627 -0.8444 0.9959 C 0 0 0 0 0 0 -2.5590 -0.1004 1.3379 C 0 0 0 0 0 0 -2.2213 0.1636 2.4955 O 0 0 0 0 0 0 -1.8831 0.2933 0.2364 N 0 0 0 0 0 0 -2.4761 0.0957 -0.9704 C 0 0 0 0 0 0 -2.0493 0.6484 -2.4932 S 0 0 0 0 0 0 -3.9273 -0.8256 -0.7481 S 0 0 0 0 0 0 -0.5794 0.9727 0.3648 C 0 0 0 0 0 0 0.5520 -0.0517 0.2738 C 0 0 0 0 0 0 0.2429 -1.2410 0.0283 O 0 0 0 0 0 0 -8.7795 -0.5284 3.9304 H 0 0 0 0 0 0 -8.1392 -1.8111 4.9882 H 0 0 0 0 0 0 -7.6288 -0.1412 5.2038 H 0 0 0 0 0 0 -8.9724 -2.6486 2.9543 H 0 0 0 0 0 0 -9.0706 -4.2495 1.1010 H 0 0 0 0 0 0 -7.1056 -4.5629 -0.3958 H 0 0 0 0 0 0 -5.0422 -3.2681 -0.0130 H 0 0 0 0 0 0 -4.3226 -1.2493 2.9602 H 0 0 0 0 0 0 -0.4834 1.4897 1.3197 H 0 0 0 0 0 0 -0.4197 1.7394 -0.3916 H 0 0 0 0 0 0 1.7095 0.3813 0.4416 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03857882 > -36.8482 > 4.64282e-05 > 1 > ZINC03857882-405 $$$$ ZINC03857931 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6111 2.1423 -0.0743 C 0 0 0 0 0 0 -0.2776 1.4345 0.0749 C 0 0 0 0 0 0 -0.0052 0.1273 -0.1422 C 0 0 0 0 0 0 -1.0849 -0.8851 -0.5897 C 0 0 1 0 0 0 -1.8160 -0.3434 -1.1883 H 0 0 0 0 0 0 -0.5738 -1.9813 -1.5116 C 0 0 0 0 0 0 -0.4665 -3.2107 -1.2327 N 0 0 0 0 0 0 -0.9294 -3.6817 0.0008 C 0 0 0 0 0 0 -0.6908 -4.8447 0.3215 O 0 0 0 0 0 0 -1.6733 -2.8668 0.8149 N 0 0 0 0 0 0 -1.8816 -1.5506 0.5453 C 0 0 0 0 0 0 -2.6671 -0.8531 1.1946 O 0 0 0 0 0 0 -2.3024 -3.4421 2.0249 C 0 0 0 0 0 0 -3.7127 -3.9312 1.7460 C 0 0 0 0 0 0 -4.0999 -5.2113 1.8449 C 0 0 0 0 0 0 -0.1779 -1.5388 -2.7519 O 0 0 0 0 0 0 1.2857 -0.3828 0.0557 N 0 0 0 0 0 0 2.4749 0.2001 -0.2088 C 0 0 0 0 0 0 2.6151 1.2665 -1.1279 C 0 0 0 0 0 0 3.8837 1.8201 -1.3889 C 0 0 0 0 0 0 5.0228 1.3067 -0.7433 C 0 0 0 0 0 0 4.8943 0.2352 0.1588 C 0 0 0 0 0 0 3.6261 -0.3197 0.4196 C 0 0 0 0 0 0 6.2412 1.8377 -0.9949 F 0 0 0 0 0 0 -1.5726 2.8388 -0.9117 H 0 0 0 0 0 0 -2.4535 1.4705 -0.2249 H 0 0 0 0 0 0 -1.8182 2.7145 0.8301 H 0 0 0 0 0 0 0.5202 2.0887 0.3975 H 0 0 0 0 0 0 -1.7072 -4.2555 2.4441 H 0 0 0 0 0 0 -2.3499 -2.7065 2.8303 H 0 0 0 0 0 0 -4.4341 -3.1791 1.4560 H 0 0 0 0 0 0 -3.4037 -5.9869 2.1308 H 0 0 0 0 0 0 -5.1194 -5.5031 1.6390 H 0 0 0 0 0 0 0.1327 -2.3154 -3.1925 H 0 0 0 0 0 0 1.3721 -1.3710 0.2484 H 0 0 0 0 0 0 1.7583 1.6604 -1.6541 H 0 0 0 0 0 0 3.9871 2.6352 -2.0894 H 0 0 0 0 0 0 5.7722 -0.1585 0.6490 H 0 0 0 0 0 0 3.5472 -1.1402 1.1177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03857931 > 4_S_11_6_3_5 > 8.52004 > 9.96722e-05 > 1 > 4_S_11_6_3_5 > 4_S_11_6_3_5 > ZINC03857931-406 $$$$ ZINC03857950 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.9661 -2.1961 -0.9971 C 0 0 0 0 0 0 1.1356 -0.6998 -0.8379 C 0 0 0 0 0 0 0.1115 0.0723 -0.2550 C 0 0 0 0 0 0 0.2725 1.4636 -0.1081 C 0 0 0 0 0 0 1.4522 2.1044 -0.5417 C 0 0 0 0 0 0 2.4743 1.3224 -1.1258 C 0 0 0 0 0 0 2.3169 -0.0691 -1.2758 C 0 0 0 0 0 0 1.5716 3.5589 -0.3365 C 0 0 0 0 0 0 2.6813 4.2880 -0.0861 C 0 0 0 0 0 0 2.6634 5.7380 0.0448 C 0 0 0 0 0 0 1.6671 6.4318 -0.1788 O 0 0 0 0 0 0 3.8736 6.2274 0.3923 N 0 0 0 0 0 0 4.9173 5.3580 0.4293 C 0 0 0 0 0 0 6.5602 5.6408 0.5933 S 0 0 0 0 0 0 4.3264 3.7475 0.1792 S 0 0 0 0 0 0 4.0476 7.6706 0.6468 C 0 0 0 0 0 0 3.8709 7.9623 2.1368 C 0 0 0 0 0 0 3.7104 6.9865 2.9061 O 0 0 0 0 0 0 0.5082 -2.4216 -1.9603 H 0 0 0 0 0 0 1.9296 -2.7039 -0.9455 H 0 0 0 0 0 0 0.3303 -2.6011 -0.2094 H 0 0 0 0 0 0 -0.7999 -0.3960 0.0867 H 0 0 0 0 0 0 -0.5160 2.0429 0.3507 H 0 0 0 0 0 0 3.3814 1.7821 -1.4853 H 0 0 0 0 0 0 3.1087 -0.6469 -1.7298 H 0 0 0 0 0 0 0.6439 4.1045 -0.4494 H 0 0 0 0 0 0 5.0181 8.0486 0.3293 H 0 0 0 0 0 0 3.3169 8.2689 0.1022 H 0 0 0 0 0 0 3.9099 9.1615 2.4772 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03857950 > -41.5901 > 6.07243e-05 > 1 > ZINC03857950-407 $$$$ ZINC03857952 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.4249 8.1761 0.1094 C 0 0 0 0 0 0 -0.5049 6.6682 0.2219 C 0 0 0 0 0 0 -1.4233 5.9456 -0.5649 C 0 0 0 0 0 0 -1.4945 4.5431 -0.4584 C 0 0 0 0 0 0 -0.6557 3.8426 0.4338 C 0 0 0 0 0 0 0.2623 4.5754 1.2197 C 0 0 0 0 0 0 0.3360 5.9781 1.1172 C 0 0 0 0 0 0 -0.7598 2.3731 0.4806 C 0 0 0 0 0 0 0.2107 1.4647 0.7245 C 0 0 0 0 0 0 -0.0406 0.0331 0.7905 C 0 0 0 0 0 0 -1.1760 -0.4487 0.7178 O 0 0 0 0 0 0 1.0931 -0.6858 0.9855 N 0 0 0 0 0 0 2.2509 0.0255 1.1460 C 0 0 0 0 0 0 3.8133 -0.4359 1.5394 S 0 0 0 0 0 0 1.9215 1.7168 0.9588 S 0 0 0 0 0 0 1.0205 -2.1745 0.8870 C 0 0 2 0 0 0 -0.0145 -2.5048 0.8036 H 0 0 0 0 0 0 1.5702 -2.9295 2.1230 C 0 0 0 0 0 0 1.6407 -2.6459 -0.4377 C 0 0 0 0 0 0 1.7885 -1.7855 -1.3354 O 0 0 0 0 0 0 -1.1068 8.6424 0.8206 H 0 0 0 0 0 0 0.5857 8.5280 0.3185 H 0 0 0 0 0 0 -0.6944 8.5058 -0.8944 H 0 0 0 0 0 0 -2.0742 6.4596 -1.2570 H 0 0 0 0 0 0 -2.1955 3.9997 -1.0758 H 0 0 0 0 0 0 0.9058 4.0739 1.9253 H 0 0 0 0 0 0 1.0416 6.5187 1.7309 H 0 0 0 0 0 0 -1.7633 1.9923 0.3439 H 0 0 0 0 0 0 2.6560 -3.0079 2.1187 H 0 0 0 0 0 0 1.2502 -2.4687 3.0559 H 0 0 0 0 0 0 1.2027 -3.9560 2.1164 H 0 0 0 0 0 0 1.9354 -3.8551 -0.5331 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857952 > 16_R_12_19_18_17 > -20.6965 > 9.4656e-05 > 1 > 16_R_12_19_18_17 > 16_R_12_19_18_17 > ZINC03857952-408 $$$$ ZINC03858072 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1537 4.2768 -0.7071 C 0 0 0 0 0 0 1.1558 3.4812 -0.1213 C 0 0 0 0 0 0 0.9700 2.0903 -0.0004 C 0 0 0 0 0 0 -0.2144 1.4774 -0.4624 C 0 0 0 0 0 0 -1.2151 2.2862 -1.0482 C 0 0 0 0 0 0 -1.0317 3.6774 -1.1718 C 0 0 0 0 0 0 -0.3615 0.0221 -0.2832 C 0 0 0 0 0 0 -1.4876 -0.6895 -0.0567 C 0 0 0 0 0 0 -1.4972 -2.1403 0.0624 C 0 0 0 0 0 0 -0.4934 -2.8411 -0.0773 O 0 0 0 0 0 0 -2.7334 -2.6228 0.3328 N 0 0 0 0 0 0 -3.7461 -1.7191 0.4383 C 0 0 0 0 0 0 -5.3750 -1.9562 0.7251 S 0 0 0 0 0 0 -3.1215 -0.1190 0.2067 S 0 0 0 0 0 0 -2.9497 -4.0756 0.5161 C 0 0 0 0 0 0 -2.8012 -4.5078 1.9946 C 0 0 0 0 0 0 -3.0055 -6.0107 2.1963 C 0 0 0 0 0 0 -3.3051 -6.7078 1.2024 O 0 0 0 0 0 0 0.2943 5.3439 -0.8006 H 0 0 0 0 0 0 2.0670 3.9361 0.2387 H 0 0 0 0 0 0 1.7434 1.4907 0.4583 H 0 0 0 0 0 0 -2.1240 1.8487 -1.4308 H 0 0 0 0 0 0 -1.8018 4.2833 -1.6264 H 0 0 0 0 0 0 0.5581 -0.5371 -0.3980 H 0 0 0 0 0 0 -3.9235 -4.3881 0.1363 H 0 0 0 0 0 0 -2.2409 -4.6452 -0.0887 H 0 0 0 0 0 0 -1.8086 -4.2579 2.3682 H 0 0 0 0 0 0 -3.5245 -3.9919 2.6247 H 0 0 0 0 0 0 -2.8569 -6.4312 3.3625 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03858072 > 6.26329 > 0.000114898 > 1 > ZINC03858072-409 $$$$ ZINC03858242 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.5101 1.0616 -0.2347 C 0 0 0 0 0 0 0.1690 -0.4145 -0.3225 C 0 0 0 0 0 0 -0.2612 -1.0011 -1.4613 C 0 0 0 0 0 0 -0.4150 -0.3903 -2.7915 C 0 0 0 0 0 0 -1.5782 -0.6631 -3.5420 C 0 0 0 0 0 0 -1.7611 -0.0871 -4.8147 C 0 0 0 0 0 0 -0.7765 0.7652 -5.3501 C 0 0 0 0 0 0 0.3911 1.0365 -4.6119 C 0 0 0 0 0 0 0.5698 0.4610 -3.3389 C 0 0 0 0 0 0 0.3101 -1.2252 0.8745 C 0 0 0 0 0 0 1.2449 -2.1725 1.1125 C 0 0 0 0 0 0 2.3655 -2.5627 0.2402 C 0 0 0 0 0 0 2.5470 -2.1453 -0.9065 O 0 0 0 0 0 0 3.1601 -3.4788 0.8292 N 0 0 0 0 0 0 2.7173 -3.9418 1.9962 C 0 0 0 0 0 0 3.1957 -4.8883 2.6254 O 0 0 0 0 0 0 1.3012 -3.1375 2.5811 S 0 0 0 0 0 0 4.4001 -3.9668 0.2121 C 0 0 0 0 0 0 5.5804 -3.1067 0.6682 C 0 0 0 0 0 0 5.3491 -2.1648 1.4631 O 0 0 0 0 0 0 1.5432 1.2256 -0.5428 H 0 0 0 0 0 0 -0.1464 1.6627 -0.8641 H 0 0 0 0 0 0 0.4090 1.4197 0.7899 H 0 0 0 0 0 0 -0.4928 -2.0561 -1.4278 H 0 0 0 0 0 0 -2.3383 -1.3153 -3.1377 H 0 0 0 0 0 0 -2.6556 -0.3019 -5.3802 H 0 0 0 0 0 0 -0.9116 1.2041 -6.3277 H 0 0 0 0 0 0 1.1572 1.6784 -5.0214 H 0 0 0 0 0 0 1.4813 0.6544 -2.7915 H 0 0 0 0 0 0 -0.4264 -1.0676 1.6474 H 0 0 0 0 0 0 4.6039 -5.0031 0.4821 H 0 0 0 0 0 0 4.3497 -3.9350 -0.8763 H 0 0 0 0 0 0 6.7002 -3.4138 0.2118 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03858242 > -31.2894 > 9.81225e-05 > 1 > ZINC03858242-410 $$$$ ZINC03858264 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.2393 4.9507 -0.5977 C 0 0 0 0 0 0 5.0950 3.4504 -0.4574 C 0 0 0 0 0 0 6.2132 2.6107 -0.5824 C 0 0 0 0 0 0 6.0490 1.2217 -0.4565 C 0 0 0 0 0 0 4.7861 0.6474 -0.2028 C 0 0 0 0 0 0 3.6512 1.4900 -0.0617 C 0 0 0 0 0 0 3.8274 2.8915 -0.2042 C 0 0 0 0 0 0 2.3945 0.8616 0.1995 C 0 0 0 0 0 0 2.3734 -0.5468 0.2674 C 0 0 0 0 0 0 3.5459 -1.2881 0.1036 C 0 0 0 0 0 0 4.7336 -0.6953 -0.1172 N 0 0 0 0 0 0 3.5558 -2.7661 0.1587 C 0 0 0 0 0 0 2.4096 -3.5243 -0.1562 C 0 0 0 0 0 0 2.4664 -4.9229 -0.0833 C 0 0 0 0 0 0 3.5733 -5.6006 0.2744 N 0 0 0 0 0 0 4.6712 -4.8833 0.5760 C 0 0 0 0 0 0 4.7112 -3.4835 0.5343 C 0 0 0 0 0 0 1.0764 1.5753 0.4108 C 0 0 0 0 0 0 1.0390 2.7773 0.7501 O 0 0 0 0 0 0 4.9646 5.2600 -1.6062 H 0 0 0 0 0 0 4.5837 5.4631 0.1076 H 0 0 0 0 0 0 6.2626 5.2705 -0.4016 H 0 0 0 0 0 0 7.1912 3.0235 -0.7790 H 0 0 0 0 0 0 6.8980 0.5670 -0.5586 H 0 0 0 0 0 0 2.9878 3.5638 -0.1249 H 0 0 0 0 0 0 1.4262 -1.0275 0.4662 H 0 0 0 0 0 0 1.4950 -3.0367 -0.4606 H 0 0 0 0 0 0 1.5976 -5.5176 -0.3238 H 0 0 0 0 0 0 5.5477 -5.4462 0.8609 H 0 0 0 0 0 0 5.6168 -2.9520 0.7860 H 0 0 0 0 0 0 0.0265 0.9048 0.2754 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03858264 > -93.4365 > 8.97264e-05 > 1 > ZINC03858264-411 $$$$ ZINC03858265 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.2477 1.7608 -0.1050 C 0 0 0 0 0 0 4.8756 1.1256 -0.0329 C 0 0 0 0 0 0 4.7385 -0.2645 0.1088 C 0 0 0 0 0 0 3.4532 -0.8273 0.1638 C 0 0 0 0 0 0 2.2934 -0.0285 0.0852 C 0 0 0 0 0 0 2.4215 1.3795 -0.0448 C 0 0 0 0 0 0 3.7263 1.9355 -0.1134 C 0 0 0 0 0 0 1.2160 2.1443 -0.1181 C 0 0 0 0 0 0 -0.0074 1.4404 -0.0833 C 0 0 0 0 0 0 -0.0313 0.0485 0.0451 C 0 0 0 0 0 0 1.1056 -0.6677 0.1297 N 0 0 0 0 0 0 -1.2903 -0.7296 0.0969 C 0 0 0 0 0 0 -1.3595 -2.0590 -0.3720 C 0 0 0 0 0 0 -2.5768 -2.7642 -0.3127 C 0 0 0 0 0 0 -3.6979 -2.1105 0.2199 C 0 0 0 0 0 0 -3.6633 -0.8463 0.6744 N 0 0 0 0 0 0 -2.4878 -0.1791 0.6059 C 0 0 0 0 0 0 1.1352 3.6524 -0.2304 C 0 0 0 0 0 0 2.0942 4.3786 0.1084 O 0 0 0 0 0 0 6.5178 1.9502 -1.1439 H 0 0 0 0 0 0 6.2541 2.7121 0.4288 H 0 0 0 0 0 0 7.0062 1.1177 0.3409 H 0 0 0 0 0 0 5.6096 -0.8993 0.1702 H 0 0 0 0 0 0 3.3342 -1.8927 0.2664 H 0 0 0 0 0 0 3.8677 2.9978 -0.2336 H 0 0 0 0 0 0 -0.9155 2.0226 -0.1627 H 0 0 0 0 0 0 -0.4820 -2.5381 -0.7808 H 0 0 0 0 0 0 -2.6458 -3.7806 -0.6682 H 0 0 0 0 0 0 -4.6492 -2.6178 0.2835 H 0 0 0 0 0 0 -2.5101 0.8307 0.9880 H 0 0 0 0 0 0 0.0575 4.1490 -0.6328 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03858265 > -48.6072 > 8.80121e-05 > 1 > ZINC03858265-412 $$$$ ZINC03858743 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9755 3.3391 -4.9509 C 0 0 0 0 0 0 -1.0175 3.7812 -3.4787 C 0 0 0 0 0 0 -0.3139 2.8343 -2.5972 N 0 0 0 0 0 0 -0.9224 1.7680 -2.0282 C 0 0 0 0 0 0 -2.0996 1.5011 -2.2619 O 0 0 0 0 0 0 -0.0062 0.9971 -1.1693 C 0 0 0 0 0 0 -0.2644 -0.0978 -0.4185 C 0 0 0 0 0 0 -1.5228 -0.7961 -0.1011 C 0 0 0 0 0 0 -2.7928 -0.2864 -0.0313 C 0 0 0 0 0 0 -3.6746 -1.3018 0.3202 N 0 0 0 0 0 0 -2.9723 -2.4877 0.4877 C 0 0 0 0 0 0 -1.6051 -2.1943 0.2041 C 0 0 0 0 0 0 -0.6753 -3.2605 0.2822 C 0 0 0 0 0 0 -1.0860 -4.5633 0.6352 C 0 0 0 0 0 0 -2.4395 -4.8245 0.9242 C 0 0 0 0 0 0 -3.3831 -3.7841 0.8474 C 0 0 0 0 0 0 -5.1110 -1.1367 0.4923 C 0 0 0 0 0 0 -5.5482 -1.2136 1.9539 C 0 0 0 0 0 0 -5.3362 -0.2070 2.6647 O 0 0 0 0 0 0 1.6007 1.7062 -1.2798 S 0 0 0 0 0 0 0.9849 2.9449 -2.3155 C 0 0 0 0 0 0 1.7220 3.8328 -2.7464 O 0 0 0 0 0 0 0.0496 3.2698 -5.3165 H 0 0 0 0 0 0 -1.4502 2.3661 -5.0850 H 0 0 0 0 0 0 -1.5045 4.0524 -5.5833 H 0 0 0 0 0 0 -2.0560 3.8892 -3.1593 H 0 0 0 0 0 0 -0.5846 4.7787 -3.3835 H 0 0 0 0 0 0 0.5791 -0.5032 0.1198 H 0 0 0 0 0 0 -3.1657 0.7175 -0.1731 H 0 0 0 0 0 0 0.3637 -3.0662 0.0727 H 0 0 0 0 0 0 -0.3616 -5.3621 0.6978 H 0 0 0 0 0 0 -2.7590 -5.8149 1.2149 H 0 0 0 0 0 0 -4.4249 -3.9486 1.0927 H 0 0 0 0 0 0 -5.4197 -0.1749 0.0847 H 0 0 0 0 0 0 -5.6248 -1.9087 -0.0799 H 0 0 0 0 0 0 -6.0969 -2.2741 2.3258 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 36 -1 M END > ZINC03858743 > 19.8343 > 5.53225e-05 > 1 > ZINC03858743-413 $$$$ ZINC03858987 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1214 1.1361 -0.2636 C 0 0 0 0 0 0 -0.7077 1.4395 1.0262 N 0 0 0 0 0 0 -0.0039 1.5349 2.2215 C 0 0 0 0 0 0 -0.8780 1.8251 3.2363 C 0 0 0 0 0 0 -2.1866 1.9305 2.6630 C 0 0 0 0 0 0 -2.0554 1.6801 1.2649 C 0 0 0 0 0 0 -3.1682 1.7056 0.4024 C 0 0 0 0 0 0 -4.4459 1.9864 0.9214 C 0 0 0 0 0 0 -4.6011 2.2401 2.2977 C 0 0 0 0 0 0 -3.4827 2.2123 3.1567 C 0 0 0 0 0 0 -0.5810 2.0422 4.6638 C 0 0 0 0 0 0 0.6125 2.2826 5.2493 C 0 0 0 0 0 0 0.7711 2.4596 6.6865 C 0 0 0 0 0 0 -0.1729 2.4793 7.4818 O 0 0 0 0 0 0 2.0648 2.6399 7.0311 N 0 0 0 0 0 0 2.9687 2.7859 6.0271 C 0 0 0 0 0 0 4.5798 3.2422 6.0733 S 0 0 0 0 0 0 2.1846 2.4970 4.5086 S 0 0 0 0 0 0 2.4513 2.7397 8.4516 C 0 0 0 0 0 0 2.8575 1.3626 8.9769 C 0 0 0 0 0 0 2.8972 0.4153 8.1576 O 0 0 0 0 0 0 -0.5680 0.2252 -0.6632 H 0 0 0 0 0 0 0.9551 0.9904 -0.1693 H 0 0 0 0 0 0 -0.3087 1.9591 -0.9537 H 0 0 0 0 0 0 1.0632 1.3721 2.2471 H 0 0 0 0 0 0 -3.0368 1.5104 -0.6501 H 0 0 0 0 0 0 -5.3059 2.0075 0.2669 H 0 0 0 0 0 0 -5.5812 2.4557 2.6998 H 0 0 0 0 0 0 -3.6097 2.4063 4.2113 H 0 0 0 0 0 0 -1.4380 1.9553 5.3184 H 0 0 0 0 0 0 3.2699 3.4363 8.6251 H 0 0 0 0 0 0 1.6310 3.1029 9.0709 H 0 0 0 0 0 0 3.1316 1.2890 10.1913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03858987 > -34.0605 > 9.45925e-05 > 1 > ZINC03858987-414 $$$$ ZINC03859061 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9761 2.2965 -1.0553 C 0 0 0 0 0 0 0.1309 1.4121 -0.6968 N 0 0 0 0 0 0 -0.1243 -0.0190 -0.8565 C 0 0 0 0 0 0 -1.3614 -0.5230 -0.1350 C 0 0 0 0 0 0 -1.5199 -0.2992 1.2494 C 0 0 0 0 0 0 -2.6685 -0.7671 1.9163 C 0 0 0 0 0 0 -3.6619 -1.4649 1.2029 C 0 0 0 0 0 0 -3.5061 -1.6940 -0.1778 C 0 0 0 0 0 0 -2.3581 -1.2245 -0.8456 C 0 0 0 0 0 0 1.3422 1.8980 -0.3216 C 0 0 0 0 0 0 2.4953 1.6356 -1.1216 C 0 0 0 0 0 0 3.7477 2.1434 -0.7276 C 0 0 0 0 0 0 2.7795 3.1544 1.1836 C 0 0 0 0 0 0 1.4816 2.6781 0.8628 C 0 0 0 0 0 0 0.0995 2.9877 1.8692 Cl 0 0 0 0 0 0 3.2091 3.9834 2.3471 C 0 0 0 0 0 0 2.3973 4.3710 3.2012 O 0 0 0 0 0 0 2.4184 0.7377 -2.5996 Cl 0 0 0 0 0 0 -1.7485 2.2783 -0.2843 H 0 0 0 0 0 0 -0.6462 3.3299 -1.1724 H 0 0 0 0 0 0 -1.4349 1.9835 -1.9942 H 0 0 0 0 0 0 -0.2139 -0.2443 -1.9205 H 0 0 0 0 0 0 0.7264 -0.5972 -0.4919 H 0 0 0 0 0 0 -0.7657 0.2383 1.8052 H 0 0 0 0 0 0 -2.7877 -0.5878 2.9754 H 0 0 0 0 0 0 -4.5434 -1.8228 1.7152 H 0 0 0 0 0 0 -4.2693 -2.2291 -0.7243 H 0 0 0 0 0 0 -2.2503 -1.4041 -1.9055 H 0 0 0 0 0 0 4.6692 1.9987 -1.2741 H 0 0 0 0 0 0 3.8208 2.8703 0.3958 N 0 3 0 0 0 0 4.6743 3.3031 0.7961 H 0 0 0 0 0 0 4.4377 4.2426 2.3653 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 30 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 30 31 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03859061 > -30.0661 > 9.08785e-05 > 1 > ZINC03859061-415 $$$$ ZINC03859088 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.7115 2.2668 -0.0360 C 0 0 0 0 0 0 -0.3546 1.3485 -0.0508 C 0 0 0 0 0 0 -0.0927 -0.0355 -0.0333 C 0 0 0 0 0 0 1.2334 -0.5201 -0.0004 C 0 0 0 0 0 0 2.2975 0.4125 0.0131 C 0 0 0 0 0 0 2.0375 1.7968 -0.0039 C 0 0 0 0 0 0 1.4534 -1.9781 0.0126 C 0 0 0 0 0 0 2.6419 -2.6096 -0.0006 C 0 0 0 0 0 0 2.7517 -4.0596 0.0209 C 0 0 0 0 0 0 3.8802 -4.8039 -0.0299 C 0 0 0 0 0 0 5.2713 -4.3338 -0.1518 C 0 0 0 0 0 0 5.6070 -3.1635 -0.3534 O 0 0 0 0 0 0 6.1517 -5.3521 -0.0778 N 0 0 0 0 0 0 5.6073 -6.5666 -0.0654 C 0 0 0 0 0 0 6.2197 -7.6329 -0.1589 O 0 0 0 0 0 0 3.8793 -6.5621 0.0196 S 0 0 0 0 0 0 7.6055 -5.1434 -0.0721 C 0 0 0 0 0 0 8.1030 -4.9976 1.3671 C 0 0 0 0 0 0 7.2618 -5.0930 2.2920 O 0 0 0 0 0 0 0.5144 3.3288 -0.0481 H 0 0 0 0 0 0 -1.3740 1.7044 -0.0748 H 0 0 0 0 0 0 -0.9212 -0.7284 -0.0449 H 0 0 0 0 0 0 3.3264 0.0858 0.0406 H 0 0 0 0 0 0 2.8609 2.4960 0.0094 H 0 0 0 0 0 0 0.5587 -2.5829 0.0377 H 0 0 0 0 0 0 3.5430 -2.0186 -0.0217 H 0 0 0 0 0 0 1.8289 -4.6133 0.1054 H 0 0 0 0 0 0 8.1351 -5.9754 -0.5365 H 0 0 0 0 0 0 7.8874 -4.2491 -0.6279 H 0 0 0 0 0 0 9.3249 -4.7929 1.5140 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03859088 > -36.6045 > 7.24378e-05 > 1 > ZINC03859088-416 $$$$ ZINC03859595 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.6429 5.8991 0.8147 C 0 0 0 0 0 0 6.6241 4.8341 0.5994 C 0 0 0 0 0 0 5.2532 4.8842 0.4857 C 0 0 0 0 0 0 4.9358 3.5201 0.2860 C 0 0 0 0 0 0 3.6968 2.8850 0.0895 C 0 0 0 0 0 0 3.7158 1.5477 -0.0523 N 0 0 0 0 0 0 4.8626 0.8706 -0.0929 C 0 0 0 0 0 0 6.0947 1.3629 0.1011 N 0 0 0 0 0 0 6.0600 2.7041 0.2726 C 0 0 0 0 0 0 7.1371 3.5483 0.4847 O 0 0 0 0 0 0 4.7544 -0.5877 -0.3435 C 0 0 0 0 0 0 3.5545 -1.1433 -0.8527 C 0 0 0 0 0 0 3.4463 -2.5269 -1.0951 C 0 0 0 0 0 0 4.5372 -3.3766 -0.8319 C 0 0 0 0 0 0 5.7377 -2.8399 -0.3293 C 0 0 0 0 0 0 5.8451 -1.4549 -0.0888 C 0 0 0 0 0 0 2.4256 3.6216 0.0856 C 0 0 0 0 0 0 1.4144 3.4284 -0.7792 C 0 0 0 0 0 0 1.4402 2.4535 -1.9696 C 0 0 0 0 0 0 2.2278 2.7611 -2.8895 O 0 0 0 0 0 0 8.2082 5.7129 1.7276 H 0 0 0 0 0 0 8.3444 5.9330 -0.0189 H 0 0 0 0 0 0 7.1713 6.8780 0.9001 H 0 0 0 0 0 0 4.5482 5.7020 0.5152 H 0 0 0 0 0 0 2.7104 -0.4997 -1.0724 H 0 0 0 0 0 0 2.5223 -2.9247 -1.4889 H 0 0 0 0 0 0 4.4524 -4.4363 -1.0210 H 0 0 0 0 0 0 6.5788 -3.4870 -0.1304 H 0 0 0 0 0 0 6.7709 -1.0518 0.2944 H 0 0 0 0 0 0 2.3024 4.3536 0.8655 H 0 0 0 0 0 0 0.5105 4.0009 -0.6649 H 0 0 0 0 0 0 0.6143 1.5178 -1.9248 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03859595 > -103.322 > 6.4422e-05 > 1 > ZINC03859595-417 $$$$ ZINC03859674 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.8676 5.6830 -3.6975 C 0 0 0 0 0 0 7.0104 6.7049 -2.5817 C 0 0 0 0 0 0 8.2388 7.3830 -2.4289 C 0 0 0 0 0 0 8.4101 8.3246 -1.3980 C 0 0 0 0 0 0 7.3505 8.5941 -0.5144 C 0 0 0 0 0 0 6.1234 7.9214 -0.6634 C 0 0 0 0 0 0 5.9364 6.9736 -1.6953 C 0 0 0 0 0 0 4.6554 6.2571 -1.8443 C 0 0 0 0 0 0 3.8597 5.7732 -0.8665 C 0 0 0 0 0 0 2.5896 5.1137 -1.1285 C 0 0 0 0 0 0 2.1110 4.9818 -2.2562 O 0 0 0 0 0 0 2.0001 4.6735 0.0084 N 0 0 0 0 0 0 2.6492 4.9141 1.1810 C 0 0 0 0 0 0 2.2063 4.5493 2.7502 S 0 0 0 0 0 0 4.1396 5.7397 0.8608 S 0 0 0 0 0 0 0.7109 3.9482 -0.0463 C 0 0 0 0 0 0 0.9054 2.4180 -0.1695 C 0 0 0 0 0 0 -0.4191 1.6568 -0.2556 C 0 0 0 0 0 0 -1.4839 2.3060 -0.1645 O 0 0 0 0 0 0 6.1487 6.0292 -4.4405 H 0 0 0 0 0 0 7.8167 5.5078 -4.2040 H 0 0 0 0 0 0 6.5218 4.7276 -3.3011 H 0 0 0 0 0 0 9.0596 7.1809 -3.1015 H 0 0 0 0 0 0 9.3533 8.8393 -1.2859 H 0 0 0 0 0 0 7.4755 9.3188 0.2768 H 0 0 0 0 0 0 5.3167 8.1563 0.0144 H 0 0 0 0 0 0 4.2985 6.1670 -2.8616 H 0 0 0 0 0 0 0.1150 4.2957 -0.8929 H 0 0 0 0 0 0 0.0860 4.1723 0.8194 H 0 0 0 0 0 0 1.4535 2.0258 0.6863 H 0 0 0 0 0 0 1.4814 2.1764 -1.0623 H 0 0 0 0 0 0 -0.3307 0.4210 -0.4104 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03859674 > 4.29713 > 5.95193e-05 > 1 > ZINC03859674-418 $$$$ ZINC03859954 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.7133 -2.9056 -0.5870 C 0 0 0 0 0 0 1.5959 -1.7829 -1.1846 C 0 0 1 0 0 0 2.6290 -2.0772 -0.9982 H 0 0 0 0 0 0 1.4447 -1.7201 -2.7166 C 0 0 0 0 0 0 1.1779 -0.6110 -3.2373 O 0 0 0 0 0 0 1.3403 -0.4365 -0.6088 N 0 0 0 0 0 0 2.3530 0.4563 -0.4883 C 0 0 0 0 0 0 3.5416 0.1433 -0.5922 O 0 0 0 0 0 0 1.8741 1.8137 -0.1788 C 0 0 0 0 0 0 2.6011 2.9390 0.0113 C 0 0 0 0 0 0 4.0582 3.1408 0.0947 C 0 0 0 0 0 0 4.8967 2.3056 0.8657 C 0 0 0 0 0 0 6.2831 2.5452 0.9301 C 0 0 0 0 0 0 6.8447 3.6292 0.2294 C 0 0 0 0 0 0 6.0162 4.4720 -0.5351 C 0 0 0 0 0 0 4.6302 4.2284 -0.5989 C 0 0 0 0 0 0 0.1223 1.7971 -0.1237 S 0 0 0 0 0 0 0.1234 0.0961 -0.4304 C 0 0 0 0 0 0 -0.9509 -0.5088 -0.4209 O 0 0 0 0 0 0 0.7035 -2.8760 0.5011 H 0 0 0 0 0 0 -0.3135 -2.8565 -0.9497 H 0 0 0 0 0 0 1.0969 -3.8797 -0.8916 H 0 0 0 0 0 0 2.0331 3.8356 0.2066 H 0 0 0 0 0 0 4.4819 1.4676 1.4066 H 0 0 0 0 0 0 6.9137 1.8883 1.5107 H 0 0 0 0 0 0 7.9090 3.8076 0.2721 H 0 0 0 0 0 0 6.4433 5.3003 -1.0807 H 0 0 0 0 0 0 4.0043 4.8751 -1.1964 H 0 0 0 0 0 0 1.6036 -2.7897 -3.3408 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M CHG 1 29 -1 M END > ZINC03859954 > 2_S_6_4_1_3 > -18.9291 > 0.000127302 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03859954-419 $$$$ ZINC03859967 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1965 -3.1557 -0.7815 C 0 0 0 0 0 0 -0.4402 -1.9411 -0.3623 C 0 0 0 0 0 0 0.9210 -1.7610 -0.4303 C 0 0 0 0 0 0 1.3177 -0.4536 0.0563 C 0 0 0 0 0 0 2.5671 0.1970 0.1919 C 0 0 0 0 0 0 2.5977 1.4431 0.6973 N 0 0 0 0 0 0 1.4823 2.0891 1.0218 C 0 0 0 0 0 0 0.2404 1.5944 0.9685 N 0 0 0 0 0 0 0.2035 0.3279 0.4737 C 0 0 0 0 0 0 -1.2969 -0.5655 0.2791 S 0 0 0 0 0 0 1.6403 3.4839 1.5053 C 0 0 0 0 0 0 2.8682 4.1714 1.3362 C 0 0 0 0 0 0 3.0233 5.4955 1.7911 C 0 0 0 0 0 0 1.9524 6.1546 2.4232 C 0 0 0 0 0 0 0.7252 5.4875 2.5972 C 0 0 0 0 0 0 0.5708 4.1628 2.1403 C 0 0 0 0 0 0 3.8154 -0.4740 -0.2051 C 0 0 0 0 0 0 4.8989 0.0955 -0.7671 C 0 0 0 0 0 0 5.0502 1.5703 -1.1911 C 0 0 0 0 0 0 4.4442 1.8884 -2.2368 O 0 0 0 0 0 0 -1.8294 -3.5165 0.0294 H 0 0 0 0 0 0 -1.8354 -2.9344 -1.6367 H 0 0 0 0 0 0 -0.5214 -3.9630 -1.0661 H 0 0 0 0 0 0 1.6340 -2.4796 -0.8070 H 0 0 0 0 0 0 3.7017 3.6844 0.8427 H 0 0 0 0 0 0 3.9690 5.9969 1.6449 H 0 0 0 0 0 0 2.0740 7.1703 2.7690 H 0 0 0 0 0 0 -0.1002 5.9901 3.0787 H 0 0 0 0 0 0 -0.3763 3.6637 2.2799 H 0 0 0 0 0 0 3.8609 -1.5285 0.0082 H 0 0 0 0 0 0 5.7555 -0.5239 -0.9687 H 0 0 0 0 0 0 5.8473 2.2529 -0.5130 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03859967 > -52.2529 > 8.39148e-05 > 1 > ZINC03859967-420 $$$$ ZINC03860137 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.5830 0.2591 4.8759 C 0 0 0 0 0 0 0.3187 -0.1724 3.7074 C 0 0 0 0 0 0 1.4038 0.7900 3.4591 N 0 0 0 0 0 0 1.2697 1.8487 2.6296 C 0 0 0 0 0 0 0.1988 2.1309 2.0885 O 0 0 0 0 0 0 2.5129 2.6267 2.5185 C 0 0 0 0 0 0 2.7184 3.7018 1.7283 C 0 0 0 0 0 0 1.8894 4.2902 0.7197 C 0 0 0 0 0 0 1.3538 5.5445 0.6211 C 0 0 0 0 0 0 0.6166 5.6101 -0.5941 C 0 0 0 0 0 0 0.7470 4.4025 -1.2199 C 0 0 0 0 0 0 1.5465 3.5916 -0.4351 N 0 0 0 0 0 0 1.9410 2.2800 -0.7803 C 0 0 0 0 0 0 0.9746 1.2632 -0.9160 C 0 0 0 0 0 0 1.3785 -0.0544 -1.2116 C 0 0 0 0 0 0 2.7461 -0.3654 -1.3821 C 0 0 0 0 0 0 3.7051 0.6643 -1.2626 C 0 0 0 0 0 0 3.3067 1.9821 -0.9655 C 0 0 0 0 0 0 3.1781 -1.7752 -1.6830 C 0 0 0 0 0 0 2.3014 -2.6613 -1.7879 O 0 0 0 0 0 0 3.7155 1.9463 3.6046 S 0 0 0 0 0 0 2.5958 0.7038 4.0540 C 0 0 0 0 0 0 2.9006 -0.1461 4.8918 O 0 0 0 0 0 0 -0.0166 0.3412 5.8041 H 0 0 0 0 0 0 -1.0536 1.2226 4.6772 H 0 0 0 0 0 0 -1.3779 -0.4694 5.0369 H 0 0 0 0 0 0 -0.2820 -0.2959 2.8038 H 0 0 0 0 0 0 0.7345 -1.1618 3.9085 H 0 0 0 0 0 0 3.6986 4.1496 1.7847 H 0 0 0 0 0 0 1.4644 6.3280 1.3558 H 0 0 0 0 0 0 0.0553 6.4516 -0.9728 H 0 0 0 0 0 0 0.3588 4.0390 -2.1608 H 0 0 0 0 0 0 -0.0711 1.4847 -0.7626 H 0 0 0 0 0 0 0.6464 -0.8444 -1.3019 H 0 0 0 0 0 0 4.7502 0.4243 -1.3990 H 0 0 0 0 0 0 4.0505 2.7582 -0.8713 H 0 0 0 0 0 0 4.4004 -2.0102 -1.8115 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 37 -1 M END > ZINC03860137 > 15.2134 > 5.40849e-05 > 1 > ZINC03860137-421 $$$$ ZINC03861738 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 0.6320 1.0177 0.5002 C 0 0 0 0 0 0 -0.1101 1.5776 1.5725 O 0 0 0 0 0 0 -0.3711 2.9346 1.5650 C 0 0 0 0 0 0 0.1330 3.8057 0.5728 C 0 0 0 0 0 0 -0.1656 5.1740 0.6228 C 0 0 0 0 0 0 -0.9607 5.6879 1.6603 C 0 0 0 0 0 0 -1.4818 4.8530 2.6842 C 0 0 0 0 0 0 -1.1771 3.4689 2.6042 C 0 0 0 0 0 0 -1.6550 2.6046 3.5988 C 0 0 0 0 0 0 -2.4665 3.0500 4.6563 C 0 0 0 0 0 0 -2.9020 4.4171 4.6967 C 0 0 0 0 0 0 -2.3028 5.3354 3.7568 C 0 0 0 0 0 0 -2.5575 6.7213 3.9561 C 0 0 0 0 0 0 -3.3879 7.1814 4.9546 C 0 0 0 0 0 0 -4.0778 6.3089 5.7876 C 0 0 0 0 0 0 -3.8863 4.9200 5.6295 C 0 0 0 0 0 0 -4.8697 4.0553 6.3733 C 0 0 0 0 0 0 -5.2696 3.0076 5.8231 O 0 0 0 0 0 0 -3.4539 8.5367 4.9447 O 0 0 0 0 0 0 -2.6194 8.9454 3.9064 C 0 0 0 0 0 0 -2.0658 7.8115 3.3002 O 0 0 0 0 0 0 -2.6502 2.0721 5.7502 N 0 3 0 0 0 0 -2.2674 2.4051 6.8697 O 0 0 0 0 0 0 -2.9479 0.9177 5.4429 O 0 5 0 0 0 0 0.7128 -0.0594 0.6454 H 0 0 0 0 0 0 1.6444 1.4217 0.4629 H 0 0 0 0 0 0 0.1372 1.1845 -0.4575 H 0 0 0 0 0 0 0.7486 3.4512 -0.2384 H 0 0 0 0 0 0 0.2118 5.8368 -0.1415 H 0 0 0 0 0 0 -1.1618 6.7407 1.6071 H 0 0 0 0 0 0 -1.3639 1.5647 3.5919 H 0 0 0 0 0 0 -4.7942 6.6833 6.5051 H 0 0 0 0 0 0 -1.8234 9.5745 4.3056 H 0 0 0 0 0 0 -3.1992 9.5077 3.1742 H 0 0 0 0 0 0 -5.3121 4.4555 7.4722 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 3 22 1 24 -1 35 -1 M END > ZINC03861738 > 48.079 > 0.000100127 > 1 > ZINC03861738-422 $$$$ ZINC03861849 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3576 -7.6647 0.0956 C 0 0 0 0 0 0 3.5558 -6.9375 0.3169 O 0 0 0 0 0 0 3.5089 -5.5601 0.2420 C 0 0 0 0 0 0 2.3371 -4.8323 -0.0773 C 0 0 0 0 0 0 2.3618 -3.4272 -0.1365 C 0 0 0 0 0 0 3.5479 -2.7074 0.1188 C 0 0 0 0 0 0 4.7123 -3.4415 0.4372 C 0 0 0 0 0 0 4.7076 -4.8576 0.5003 C 0 0 0 0 0 0 5.8233 -5.6113 0.8062 O 0 0 0 0 0 0 7.0416 -4.9319 1.0690 C 0 0 0 0 0 0 3.5650 -1.2282 0.0635 C 0 0 0 0 0 0 2.4394 -0.4600 0.3717 C 0 0 0 0 0 0 2.4816 0.9480 0.2960 C 0 0 0 0 0 0 3.7083 1.5496 -0.1233 C 0 0 0 0 0 0 3.8952 2.9478 -0.2904 C 0 0 0 0 0 0 5.1314 3.4767 -0.7047 C 0 0 0 0 0 0 6.2073 2.6156 -0.9664 C 0 0 0 0 0 0 6.0312 1.2297 -0.8167 C 0 0 0 0 0 0 4.7980 0.6820 -0.4041 C 0 0 0 0 0 0 4.7271 -0.6605 -0.3077 N 0 0 0 0 0 0 1.2156 1.6909 0.6666 C 0 0 0 0 0 0 1.2469 2.8952 0.9988 O 0 0 0 0 0 0 1.9754 -7.5049 -0.9135 H 0 0 0 0 0 0 2.5590 -8.7299 0.2065 H 0 0 0 0 0 0 1.5889 -7.3972 0.8219 H 0 0 0 0 0 0 1.4004 -5.3251 -0.2837 H 0 0 0 0 0 0 1.4570 -2.8935 -0.3902 H 0 0 0 0 0 0 5.6103 -2.8779 0.6344 H 0 0 0 0 0 0 7.3690 -4.3517 0.2051 H 0 0 0 0 0 0 6.9527 -4.2745 1.9349 H 0 0 0 0 0 0 7.8197 -5.6625 1.2889 H 0 0 0 0 0 0 1.5130 -0.9169 0.6902 H 0 0 0 0 0 0 3.0920 3.6437 -0.1068 H 0 0 0 0 0 0 5.2417 4.5459 -0.8178 H 0 0 0 0 0 0 7.1587 3.0146 -1.2845 H 0 0 0 0 0 0 6.8459 0.5558 -1.0230 H 0 0 0 0 0 0 0.1420 1.0445 0.6678 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03861849 > -27.9231 > 5.91757e-05 > 1 > ZINC03861849-423 $$$$ ZINC03861853 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.0025 4.4887 -0.1285 C 0 0 0 0 0 0 2.7706 3.0920 -0.2267 O 0 0 0 0 0 0 1.4668 2.6489 -0.1586 C 0 0 0 0 0 0 1.2602 1.2562 -0.2164 C 0 0 0 0 0 0 -0.0387 0.7148 -0.1519 C 0 0 0 0 0 0 -1.1570 1.5634 -0.0250 C 0 0 0 0 0 0 -0.9586 2.9587 0.0230 C 0 0 0 0 0 0 0.3399 3.5003 -0.0389 C 0 0 0 0 0 0 -2.5698 0.9793 0.0224 C 0 0 2 0 0 0 -2.4683 -0.1003 0.1397 H 0 0 0 0 0 0 -3.2971 1.2092 -1.3295 C 0 0 0 0 0 0 -4.7123 0.6242 -1.3989 C 0 0 0 0 0 0 -5.5154 0.9455 -0.4925 O 0 0 0 0 0 0 -3.3963 1.3901 1.1617 N 0 0 0 0 0 0 -3.0829 1.8073 2.3965 C 0 0 0 0 0 0 -1.9393 1.8139 2.8532 O 0 0 0 0 0 0 -4.2087 2.2134 3.2678 C 0 0 0 0 0 0 -4.2500 2.3763 4.6288 C 0 0 0 0 0 0 -5.5253 2.8007 5.1097 C 0 0 0 0 0 0 -6.4427 2.9670 4.1047 C 0 0 0 0 0 0 -5.7531 2.6089 2.5425 S 0 0 0 0 0 0 4.0742 4.6797 -0.1783 H 0 0 0 0 0 0 2.5323 5.0287 -0.9514 H 0 0 0 0 0 0 2.6399 4.8866 0.8203 H 0 0 0 0 0 0 2.1084 0.5954 -0.3092 H 0 0 0 0 0 0 -0.1767 -0.3551 -0.1983 H 0 0 0 0 0 0 -1.8145 3.6107 0.1179 H 0 0 0 0 0 0 0.4391 4.5727 0.0099 H 0 0 0 0 0 0 -3.3792 2.2754 -1.5357 H 0 0 0 0 0 0 -2.7081 0.7818 -2.1409 H 0 0 0 0 0 0 -4.3896 1.3586 0.9081 H 0 0 0 0 0 0 -3.4051 2.1999 5.2779 H 0 0 0 0 0 0 -5.7183 2.9653 6.1595 H 0 0 0 0 0 0 -7.4762 3.2721 4.1695 H 0 0 0 0 0 0 -4.9717 -0.1221 -2.3657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03861853 > 9_S_14_6_11_10 > -13.6722 > 4.8262e-05 > 1 > 9_S_14_6_11_10 > 9_S_14_6_11_10 > ZINC03861853-424 $$$$ ZINC03861858 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.8991 -1.5291 -1.1140 C 0 0 0 0 0 0 4.5269 -0.9159 -0.9188 C 0 0 0 0 0 0 3.9575 -0.1188 -1.9332 C 0 0 0 0 0 0 2.6825 0.4517 -1.7560 C 0 0 0 0 0 0 1.9574 0.2213 -0.5632 C 0 0 0 0 0 0 2.5372 -0.5654 0.4539 C 0 0 0 0 0 0 3.8127 -1.1360 0.2792 C 0 0 0 0 0 0 4.6170 -2.2651 1.7525 Br 0 0 0 0 0 0 0.6794 0.7815 -0.3051 N 0 0 0 0 0 0 -0.2923 1.1376 -1.1543 C 0 0 0 0 0 0 -0.1513 1.1045 -2.3812 O 0 0 0 0 0 0 -1.5653 1.7300 -0.5788 C 0 0 0 0 0 0 -2.2093 2.7175 -1.3680 C 0 0 0 0 0 0 -3.4438 3.2794 -0.9964 C 0 0 0 0 0 0 -4.0775 2.8482 0.1780 C 0 0 0 0 0 0 -3.4624 1.8690 0.9767 C 0 0 0 0 0 0 -2.2092 1.3091 0.6349 C 0 0 0 0 0 0 -1.6534 0.2963 1.6020 C 0 0 0 0 0 0 -0.4525 0.3775 1.9443 O 0 0 0 0 0 0 5.8383 -2.6154 -1.0437 H 0 0 0 0 0 0 6.3175 -1.2735 -2.0873 H 0 0 0 0 0 0 6.5833 -1.1727 -0.3436 H 0 0 0 0 0 0 4.4924 0.0639 -2.8530 H 0 0 0 0 0 0 2.2744 1.0687 -2.5427 H 0 0 0 0 0 0 1.9943 -0.7372 1.3746 H 0 0 0 0 0 0 0.3337 0.7062 0.6729 H 0 0 0 0 0 0 -1.7512 3.0414 -2.2915 H 0 0 0 0 0 0 -3.9088 4.0266 -1.6214 H 0 0 0 0 0 0 -5.0316 3.2601 0.4699 H 0 0 0 0 0 0 -3.9471 1.5326 1.8830 H 0 0 0 0 0 0 -2.4280 -0.5561 2.0824 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03861858 > -12.734 > 0.000111859 > 1 > ZINC03861858-425 $$$$ ZINC03861879 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9887 1.1812 2.7358 C 0 0 0 0 0 0 -4.1307 1.7098 3.7169 C 0 0 0 0 0 0 -2.7555 1.8488 3.4508 C 0 0 0 0 0 0 -2.2104 1.4489 2.2049 C 0 0 0 0 0 0 -3.0944 0.9565 1.2111 C 0 0 0 0 0 0 -4.4715 0.8121 1.4806 C 0 0 0 0 0 0 -2.5562 0.6298 -0.1622 C 0 0 0 0 0 0 -1.4897 1.6580 -0.5316 C 0 0 0 0 0 0 -0.3592 1.7028 0.5117 C 0 0 0 0 0 0 -0.8001 1.5724 1.9216 N 0 0 0 0 0 0 0.1446 1.3577 2.8874 C 0 0 0 0 0 0 -0.0846 0.7437 3.9375 O 0 0 0 0 0 0 1.5892 1.6793 2.5769 C 0 0 0 0 0 0 2.4972 0.5934 2.5610 C 0 0 0 0 0 0 3.8553 0.7808 2.2479 C 0 0 0 0 0 0 4.3280 2.0694 1.9530 C 0 0 0 0 0 0 3.4444 3.1634 1.9941 C 0 0 0 0 0 0 2.0763 3.0012 2.3213 C 0 0 0 0 0 0 1.2182 4.2469 2.3927 C 0 0 0 0 0 0 0.1139 4.2183 2.9750 O 0 0 0 0 0 0 -6.0439 1.0793 2.9398 H 0 0 0 0 0 0 -4.5209 2.0195 4.6747 H 0 0 0 0 0 0 -2.1156 2.2809 4.2088 H 0 0 0 0 0 0 -5.1380 0.4341 0.7201 H 0 0 0 0 0 0 -3.3600 0.6401 -0.8987 H 0 0 0 0 0 0 -2.1349 -0.3758 -0.1496 H 0 0 0 0 0 0 -1.9547 2.6442 -0.5831 H 0 0 0 0 0 0 -1.0814 1.4578 -1.5220 H 0 0 0 0 0 0 0.3403 0.8954 0.2905 H 0 0 0 0 0 0 0.1873 2.6355 0.3753 H 0 0 0 0 0 0 2.1363 -0.3999 2.7860 H 0 0 0 0 0 0 4.5302 -0.0615 2.2346 H 0 0 0 0 0 0 5.3676 2.2288 1.7101 H 0 0 0 0 0 0 3.8175 4.1572 1.7888 H 0 0 0 0 0 0 1.6465 5.2884 1.8486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03861879 > 36.1234 > 9.76306e-05 > 1 > ZINC03861879-426 $$$$ ZINC03861902 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -7.0810 -4.4693 -0.0286 C 0 0 0 0 0 0 -5.8251 -5.0243 -0.3143 C 0 0 0 0 0 0 -4.7016 -4.1836 -0.3819 C 0 0 0 0 0 0 -4.8063 -2.7918 -0.1742 C 0 0 0 0 0 0 -6.0780 -2.2203 0.1021 C 0 0 0 0 0 0 -7.2040 -3.0832 0.1795 C 0 0 0 0 0 0 -6.1324 -0.8055 0.3020 C 0 0 0 0 0 0 -4.9159 -0.0928 0.2383 C 0 0 0 0 0 0 -3.7137 -0.7487 -0.0401 C 0 0 0 0 0 0 -3.6665 -2.0770 -0.2462 N 0 0 0 0 0 0 -2.4253 -0.0267 -0.1396 C 0 0 0 0 0 0 -2.3785 1.3187 -0.5728 C 0 0 0 0 0 0 -1.1575 2.0159 -0.6564 C 0 0 0 0 0 0 0.0457 1.3797 -0.3040 C 0 0 0 0 0 0 0.0228 0.0234 0.1113 C 0 0 0 0 0 0 -1.2058 -0.6577 0.2008 C 0 0 0 0 0 0 1.1824 -0.6427 0.4406 O 0 0 0 0 0 0 2.3720 -0.0066 -0.0098 C 0 0 0 0 0 0 2.3085 1.4919 0.3234 C 0 0 0 0 0 0 1.2241 2.0877 -0.3786 O 0 0 0 0 0 0 -7.3852 0.0020 0.5740 C 0 0 0 0 0 0 -8.5198 -0.4573 0.3224 O 0 0 0 0 0 0 -7.9590 -5.0965 0.0334 H 0 0 0 0 0 0 -5.7232 -6.0868 -0.4762 H 0 0 0 0 0 0 -3.7292 -4.5957 -0.5942 H 0 0 0 0 0 0 -8.1868 -2.7010 0.4044 H 0 0 0 0 0 0 -4.9485 0.9731 0.4143 H 0 0 0 0 0 0 -3.2930 1.8236 -0.8491 H 0 0 0 0 0 0 -1.1472 3.0446 -0.9835 H 0 0 0 0 0 0 -1.2173 -1.6859 0.5307 H 0 0 0 0 0 0 3.2273 -0.4702 0.4818 H 0 0 0 0 0 0 2.4914 -0.1614 -1.0831 H 0 0 0 0 0 0 2.1851 1.6461 1.3964 H 0 0 0 0 0 0 3.2338 1.9869 0.0290 H 0 0 0 0 0 0 -7.2437 1.1643 1.0205 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03861902 > -26.7196 > 0.000163634 > 1 > ZINC03861902-427 $$$$ ZINC03861929 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8846 -0.2310 -3.7413 C 0 0 0 0 0 0 -5.1525 1.1912 -2.6509 S 0 0 0 0 0 0 -4.8232 0.6007 -1.0200 C 0 0 0 0 0 0 -3.6466 -0.1282 -0.7551 C 0 0 0 0 0 0 -3.3878 -0.5919 0.5489 C 0 0 0 0 0 0 -4.3061 -0.3316 1.5838 C 0 0 0 0 0 0 -5.4913 0.3868 1.3248 C 0 0 0 0 0 0 -5.7397 0.8673 0.0162 C 0 0 0 0 0 0 -6.3537 0.6213 2.4257 N 0 0 0 0 0 0 -7.6822 0.7782 2.4545 C 0 0 0 0 0 0 -8.3667 0.8591 1.4294 O 0 0 0 0 0 0 -8.3465 0.9987 3.8006 C 0 0 0 0 0 0 -9.4812 1.8498 3.8076 C 0 0 0 0 0 0 -10.2444 2.0634 4.9694 C 0 0 0 0 0 0 -9.8956 1.4085 6.1595 C 0 0 0 0 0 0 -8.7774 0.5573 6.1790 C 0 0 0 0 0 0 -7.9811 0.3482 5.0288 C 0 0 0 0 0 0 -6.7934 -0.5622 5.2050 C 0 0 0 0 0 0 -5.6833 -0.2101 4.7469 O 0 0 0 0 0 0 -3.8385 -0.5354 -3.7323 H 0 0 0 0 0 0 -5.1607 0.0239 -4.7642 H 0 0 0 0 0 0 -5.4964 -1.0732 -3.4169 H 0 0 0 0 0 0 -2.9359 -0.3236 -1.5428 H 0 0 0 0 0 0 -2.4866 -1.1466 0.7624 H 0 0 0 0 0 0 -4.1074 -0.6901 2.5868 H 0 0 0 0 0 0 -6.6284 1.4390 -0.2045 H 0 0 0 0 0 0 -5.9671 0.4002 3.3647 H 0 0 0 0 0 0 -9.7829 2.3399 2.8928 H 0 0 0 0 0 0 -11.1044 2.7152 4.9399 H 0 0 0 0 0 0 -10.4793 1.5518 7.0561 H 0 0 0 0 0 0 -8.5046 0.0494 7.0939 H 0 0 0 0 0 0 -6.9397 -1.6132 5.8621 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03861929 > -11.0728 > 7.4277e-05 > 1 > ZINC03861929-428 $$$$ ZINC03861940 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7972 -8.8361 -0.3407 C 0 0 0 0 0 0 -1.6842 -7.3287 -0.2664 C 0 0 0 0 0 0 -0.4684 -6.6889 -0.5684 C 0 0 0 0 0 0 -0.3720 -5.2877 -0.4940 C 0 0 0 0 0 0 -1.4915 -4.5068 -0.1147 C 0 0 0 0 0 0 -2.7311 -5.1475 0.1965 C 0 0 0 0 0 0 -2.8006 -6.5575 0.1137 C 0 0 0 0 0 0 -3.9796 -4.3844 0.6131 C 0 0 0 0 0 0 -3.9431 -3.1299 0.6947 O 0 0 0 0 0 0 -1.4406 -3.0921 -0.0262 N 0 0 0 0 0 0 -0.4739 -2.1907 -0.2409 C 0 0 0 0 0 0 0.6781 -2.4535 -0.5939 O 0 0 0 0 0 0 -0.9160 -0.7428 -0.0076 C 0 0 0 0 0 0 0.1583 0.1627 -0.2508 O 0 0 0 0 0 0 -0.0778 1.5116 -0.0841 C 0 0 0 0 0 0 -1.3294 2.0482 0.3158 C 0 0 0 0 0 0 -1.4999 3.4382 0.4666 C 0 0 0 0 0 0 -0.4256 4.3124 0.2210 C 0 0 0 0 0 0 0.8197 3.7914 -0.1759 C 0 0 0 0 0 0 0.9937 2.4018 -0.3277 C 0 0 0 0 0 0 2.5396 1.8057 -0.8167 Cl 0 0 0 0 0 0 -1.6085 -9.2730 0.6398 H 0 0 0 0 0 0 -2.7973 -9.1293 -0.6614 H 0 0 0 0 0 0 -1.0794 -9.2482 -1.0499 H 0 0 0 0 0 0 0.3970 -7.2651 -0.8581 H 0 0 0 0 0 0 0.5750 -4.8307 -0.7328 H 0 0 0 0 0 0 -3.7370 -7.0432 0.3503 H 0 0 0 0 0 0 -2.3623 -2.7354 0.2665 H 0 0 0 0 0 0 -1.2633 -0.6529 1.0230 H 0 0 0 0 0 0 -1.7524 -0.5287 -0.6750 H 0 0 0 0 0 0 -2.1796 1.4128 0.5142 H 0 0 0 0 0 0 -2.4596 3.8301 0.7717 H 0 0 0 0 0 0 -0.5558 5.3784 0.3365 H 0 0 0 0 0 0 1.6492 4.4555 -0.3663 H 0 0 0 0 0 0 -5.0235 -5.0247 0.8673 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M CHG 1 35 -1 M END > ZINC03861940 > 20.3556 > 8.00002e-05 > 1 > ZINC03861940-429 $$$$ ZINC03861941 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.2479 0.1188 0.4350 C 0 0 0 0 0 0 0.0888 1.6197 0.3328 C 0 0 0 0 0 0 -1.1863 2.2082 0.4053 C 0 0 0 0 0 0 -1.3058 3.6127 0.3113 C 0 0 0 0 0 0 -0.1387 4.4098 0.1465 C 0 0 0 0 0 0 0.1154 5.8315 0.0172 C 0 0 0 0 0 0 1.4508 6.1567 -0.1266 C 0 0 0 0 0 0 2.4698 4.7338 -0.1114 S 0 0 0 0 0 0 1.0866 3.6739 0.0916 C 0 0 0 0 0 0 1.2317 2.3152 0.1802 N 0 0 0 0 0 0 2.1748 7.4448 -0.2876 C 0 0 0 0 0 0 1.5289 8.5134 -0.3085 O 0 0 0 0 0 0 -0.9058 6.8039 0.0358 N 0 0 0 0 0 0 -1.3971 7.4339 1.1641 C 0 0 0 0 0 0 -2.4157 8.2602 0.7786 C 0 0 0 0 0 0 -2.5437 8.1527 -0.6351 C 0 0 0 0 0 0 -1.5993 7.2642 -1.0681 C 0 0 0 0 0 0 -2.6758 4.2645 0.3869 C 0 0 0 0 0 0 -3.7329 3.3261 0.5533 O 0 0 0 0 0 0 -4.9983 3.9601 0.6209 C 0 0 0 0 0 0 0.4456 -0.1650 1.4684 H 0 0 0 0 0 0 -0.6543 -0.3929 0.1004 H 0 0 0 0 0 0 1.0798 -0.2244 -0.1810 H 0 0 0 0 0 0 -2.0668 1.5953 0.5324 H 0 0 0 0 0 0 -0.9585 7.2406 2.1319 H 0 0 0 0 0 0 -2.9859 8.8952 1.4395 H 0 0 0 0 0 0 -3.2315 8.6891 -1.2711 H 0 0 0 0 0 0 -1.3382 6.9219 -2.0586 H 0 0 0 0 0 0 -2.6810 4.9647 1.2229 H 0 0 0 0 0 0 -2.8402 4.8332 -0.5289 H 0 0 0 0 0 0 -5.0516 4.6472 1.4666 H 0 0 0 0 0 0 -5.2117 4.5154 -0.2936 H 0 0 0 0 0 0 -5.7782 3.2095 0.7480 H 0 0 0 0 0 0 3.4216 7.4346 -0.3993 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03861941 > 4.80296 > 6.70323e-05 > 1 > ZINC03861941-430 $$$$ ZINC03861968 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.6424 1.3877 1.6381 C 0 0 0 0 0 0 -7.1672 2.5405 2.2525 C 0 0 0 0 0 0 -6.2998 3.5746 2.6538 C 0 0 0 0 0 0 -4.9125 3.4620 2.4404 C 0 0 0 0 0 0 -4.3793 2.3139 1.8165 C 0 0 0 0 0 0 -5.2547 1.2720 1.4244 C 0 0 0 0 0 0 -2.9728 2.2354 1.6504 N 0 0 0 0 0 0 -2.2761 1.6032 0.6934 C 0 0 0 0 0 0 -2.7824 0.9339 -0.2118 O 0 0 0 0 0 0 -0.7562 1.7302 0.8204 C 0 0 1 0 0 0 -0.4927 1.2302 1.7554 H 0 0 0 0 0 0 0.1342 1.1129 -0.2937 C 0 0 1 0 0 0 0.1942 0.0252 -0.3272 H 0 0 0 0 0 0 -0.1292 1.8039 -1.6182 C 0 0 0 0 0 0 0.3644 3.0415 -1.5245 C 0 0 0 0 0 0 0.9369 3.1942 -0.1296 C 0 0 1 0 0 0 1.7016 3.9618 -0.0030 H 0 0 0 0 0 0 -0.2767 3.2246 0.8428 C 0 0 2 0 0 0 -1.0351 3.9120 0.4652 H 0 0 0 0 0 0 0.0224 3.6566 2.2811 C 0 0 0 0 0 0 1.1108 4.2138 2.5344 O 0 0 0 0 0 0 1.4409 1.7825 0.0604 C 0 0 0 0 0 0 2.8094 1.2881 -0.3232 C 0 0 0 0 0 0 2.3853 1.3312 1.1408 C 0 0 0 0 0 0 -4.1031 4.4748 2.8269 F 0 0 0 0 0 0 -7.2996 0.5872 1.3319 H 0 0 0 0 0 0 -8.2303 2.6315 2.4186 H 0 0 0 0 0 0 -6.6893 4.4624 3.1279 H 0 0 0 0 0 0 -4.8688 0.3744 0.9646 H 0 0 0 0 0 0 -2.3889 2.8009 2.2849 H 0 0 0 0 0 0 -0.6661 1.3615 -2.4433 H 0 0 0 0 0 0 0.3193 3.8323 -2.2574 H 0 0 0 0 0 0 2.8764 0.3135 -0.8008 H 0 0 0 0 0 0 3.5338 2.0281 -0.6565 H 0 0 0 0 0 0 2.8050 2.1087 1.7775 H 0 0 0 0 0 0 2.1584 0.3918 1.6392 H 0 0 0 0 0 0 -0.8955 3.4243 3.1017 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03861968 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > 35.0664 > 0.000127679 > 1 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > 10_S_8_18_12_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_S_20_10_16_19 > ZINC03861968-431 $$$$ ZINC03861973 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2152 0.9669 0.1260 C 0 0 0 0 0 0 -0.5307 1.4947 1.2109 O 0 0 0 0 0 0 -0.6478 2.8627 1.3204 C 0 0 0 0 0 0 -0.0439 3.7817 0.4350 C 0 0 0 0 0 0 -0.2121 5.1609 0.6377 C 0 0 0 0 0 0 -0.9787 5.6599 1.7089 C 0 0 0 0 0 0 -1.6069 4.7513 2.5994 C 0 0 0 0 0 0 -1.4183 3.3590 2.3893 C 0 0 0 0 0 0 -2.3777 5.3080 3.6661 C 0 0 0 0 0 0 -2.4290 6.7138 3.7695 C 0 0 0 0 0 0 -1.7643 7.5239 2.8459 C 0 0 0 0 0 0 -1.0604 6.9995 1.8263 N 0 0 0 0 0 0 -1.7867 9.0025 2.9324 C 0 0 0 0 0 0 -1.9143 9.6552 4.1814 C 0 0 0 0 0 0 -1.9435 11.0616 4.2697 C 0 0 0 0 0 0 -1.8456 11.8416 3.1040 C 0 0 0 0 0 0 -1.7189 11.2132 1.8528 C 0 0 0 0 0 0 -1.6905 9.8065 1.7712 C 0 0 0 0 0 0 -1.8717 13.1929 3.1854 F 0 0 0 0 0 0 -3.1488 4.5194 4.7015 C 0 0 0 0 0 0 -3.5044 3.3428 4.4798 O 0 0 0 0 0 0 0.1980 -0.1217 0.1761 H 0 0 0 0 0 0 1.2582 1.2828 0.1694 H 0 0 0 0 0 0 -0.2147 1.2601 -0.8326 H 0 0 0 0 0 0 0.5559 3.4557 -0.3989 H 0 0 0 0 0 0 0.2548 5.8657 -0.0293 H 0 0 0 0 0 0 -1.8620 2.6335 3.0526 H 0 0 0 0 0 0 -3.0127 7.1351 4.5761 H 0 0 0 0 0 0 -1.9825 9.0689 5.0867 H 0 0 0 0 0 0 -2.0401 11.5414 5.2319 H 0 0 0 0 0 0 -1.6444 11.8102 0.9567 H 0 0 0 0 0 0 -1.5956 9.3306 0.8061 H 0 0 0 0 0 0 -3.4562 5.1049 5.7660 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03861973 > -38.6915 > 0.000133839 > 1 > ZINC03861973-432 $$$$ ZINC03861993 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.9779 2.7126 0.7786 C 0 0 0 0 0 0 0.3521 3.4634 0.5966 C 0 0 0 0 0 0 0.5704 4.4706 1.7432 C 0 0 0 0 0 0 1.5550 2.5000 0.3779 C 0 0 2 0 0 0 1.3343 1.8428 -0.4645 H 0 0 0 0 0 0 1.9696 1.5859 1.5480 C 0 0 0 0 0 0 3.0232 1.9004 2.1606 O 0 0 0 0 0 0 2.7624 3.2370 0.0715 N 0 0 0 0 0 0 3.1814 3.7302 -1.0907 C 0 0 0 0 0 0 2.4581 3.8200 -2.0872 O 0 0 0 0 0 0 4.5978 4.2546 -1.1117 C 0 0 0 0 0 0 5.5465 3.7538 -0.1857 C 0 0 0 0 0 0 6.8745 4.2235 -0.1818 C 0 0 0 0 0 0 7.8013 3.7224 0.7550 C 0 0 0 0 0 0 9.1284 4.1946 0.7578 C 0 0 0 0 0 0 9.5325 5.1685 -0.1765 C 0 0 0 0 0 0 8.6096 5.6714 -1.1149 C 0 0 0 0 0 0 7.2797 5.2012 -1.1202 C 0 0 0 0 0 0 6.3504 5.6936 -2.0566 C 0 0 0 0 0 0 5.0220 5.2237 -2.0634 C 0 0 0 0 0 0 4.1751 5.7263 -3.0121 O 0 0 0 0 0 0 -0.9747 2.1235 1.6970 H 0 0 0 0 0 0 -1.8215 3.4004 0.8248 H 0 0 0 0 0 0 -1.1521 2.0235 -0.0479 H 0 0 0 0 0 0 0.2479 4.0452 -0.3195 H 0 0 0 0 0 0 1.4662 5.0699 1.5813 H 0 0 0 0 0 0 -0.2716 5.1560 1.8334 H 0 0 0 0 0 0 0.6881 3.9577 2.6988 H 0 0 0 0 0 0 3.3931 3.1041 0.8630 H 0 0 0 0 0 0 5.2583 2.9992 0.5346 H 0 0 0 0 0 0 7.4936 2.9765 1.4746 H 0 0 0 0 0 0 9.8336 3.8080 1.4787 H 0 0 0 0 0 0 10.5501 5.5300 -0.1735 H 0 0 0 0 0 0 8.9245 6.4174 -1.8295 H 0 0 0 0 0 0 6.6513 6.4335 -2.7829 H 0 0 0 0 0 0 3.3506 5.2434 -2.9839 H 0 0 0 0 0 0 1.2703 0.5792 1.7799 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 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 37 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03861993 > 4_R_8_6_2_5 > -13.5708 > 0.000128138 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03861993-433 $$$$ ZINC03862008 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.4723 -2.7704 2.1889 C 0 0 0 0 0 0 4.8617 -1.9797 1.1976 C 0 0 0 0 0 0 3.7990 -1.1188 1.5374 C 0 0 0 0 0 0 3.3300 -1.0347 2.8713 C 0 0 0 0 0 0 3.9528 -1.8403 3.8561 C 0 0 0 0 0 0 5.0169 -2.7011 3.5189 C 0 0 0 0 0 0 2.2098 -0.1270 3.2245 C 0 0 0 0 0 0 1.6954 -0.2362 4.4514 N 0 0 0 0 0 0 0.6701 0.5701 4.7647 C 0 0 0 0 0 0 0.1741 1.5277 3.8715 C 0 0 0 0 0 0 0.7883 1.5399 2.6104 C 0 0 0 0 0 0 1.8306 0.7544 2.3079 N 0 0 0 0 0 0 0.3822 2.7183 1.3656 S 0 0 0 0 0 0 -0.1363 1.6321 0.0070 C 0 0 0 0 0 0 -1.1311 0.5209 0.3354 C 0 0 0 0 0 0 -1.8254 0.6404 1.3689 O 0 0 0 0 0 0 -0.9870 2.4509 4.2176 C 0 0 0 0 0 0 -1.7346 2.0385 5.4962 C 0 0 0 0 0 0 -0.7690 1.5892 6.6009 C 0 0 0 0 0 0 0.0713 0.3850 6.1472 C 0 0 0 0 0 0 6.2842 -3.4328 1.9273 H 0 0 0 0 0 0 5.1994 -2.0333 0.1731 H 0 0 0 0 0 0 3.3298 -0.5243 0.7654 H 0 0 0 0 0 0 3.6089 -1.7975 4.8791 H 0 0 0 0 0 0 5.4784 -3.3097 4.2822 H 0 0 0 0 0 0 0.7580 1.1581 -0.3958 H 0 0 0 0 0 0 -0.5603 2.2411 -0.7886 H 0 0 0 0 0 0 -0.5891 3.4601 4.3245 H 0 0 0 0 0 0 -1.6880 2.4769 3.3806 H 0 0 0 0 0 0 -2.3717 2.8554 5.8365 H 0 0 0 0 0 0 -2.4038 1.2100 5.2565 H 0 0 0 0 0 0 -0.1035 2.4184 6.8426 H 0 0 0 0 0 0 -1.3130 1.3440 7.5124 H 0 0 0 0 0 0 0.8659 0.1860 6.8664 H 0 0 0 0 0 0 -0.5538 -0.5075 6.1113 H 0 0 0 0 0 0 -1.2022 -0.4253 -0.4774 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862008 > -112.165 > 0.000101733 > 1 > ZINC03862008-434 $$$$ ZINC03862016 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1922 1.6521 -0.0551 C 0 0 0 0 0 0 1.4648 2.1445 0.2905 C 0 0 0 0 0 0 2.5730 1.2757 0.3297 C 0 0 0 0 0 0 2.4214 -0.0971 0.0130 C 0 0 0 0 0 0 1.1364 -0.5810 -0.3233 C 0 0 0 0 0 0 0.0275 0.2877 -0.3602 C 0 0 0 0 0 0 3.5896 -1.0479 0.0618 C 0 0 0 0 0 0 3.3937 -2.2599 0.1821 O 0 0 0 0 0 0 4.7903 -0.4748 -0.0984 N 0 0 0 0 0 0 6.0449 -0.9915 -0.0683 C 0 0 0 0 0 0 7.2050 -0.2338 -0.1110 C 0 0 0 0 0 0 8.3958 -1.0449 -0.0612 C 0 0 0 0 0 0 8.1207 -2.3883 -0.0027 C 0 0 0 0 0 0 6.4147 -2.7020 0.0078 S 0 0 0 0 0 0 9.1298 -3.4863 0.0360 C 0 0 0 0 0 0 10.5131 -2.9961 -0.4223 C 0 0 0 0 0 0 10.8618 -1.6408 0.2206 C 0 0 0 0 0 0 9.8200 -0.5459 -0.0975 C 0 0 0 0 0 0 7.1872 1.2775 -0.2041 C 0 0 0 0 0 0 8.2560 1.9196 -0.2995 O 0 0 0 0 0 0 -0.6549 2.3210 -0.0853 H 0 0 0 0 0 0 1.6004 3.1903 0.5252 H 0 0 0 0 0 0 3.5402 1.6811 0.6005 H 0 0 0 0 0 0 1.0051 -1.6284 -0.5560 H 0 0 0 0 0 0 -0.9473 -0.0951 -0.6230 H 0 0 0 0 0 0 4.8193 0.5439 -0.1944 H 0 0 0 0 0 0 9.1952 -3.8646 1.0564 H 0 0 0 0 0 0 8.8021 -4.3204 -0.5850 H 0 0 0 0 0 0 11.2743 -3.7429 -0.1969 H 0 0 0 0 0 0 10.5065 -2.8729 -1.5061 H 0 0 0 0 0 0 10.8992 -1.7763 1.3020 H 0 0 0 0 0 0 11.8547 -1.3072 -0.0810 H 0 0 0 0 0 0 9.9530 0.2797 0.6025 H 0 0 0 0 0 0 10.0205 -0.1287 -1.0849 H 0 0 0 0 0 0 6.0844 1.8799 -0.1901 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862016 > 19.5169 > 0.00010261 > 1 > ZINC03862016-435 $$$$ ZINC03862022 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 10.4436 3.5806 -3.2090 C 0 0 0 0 0 0 9.3955 3.9382 -2.3273 O 0 0 0 0 0 0 8.2529 3.2244 -2.3403 C 0 0 0 0 0 0 8.0717 2.2586 -3.0855 O 0 0 0 0 0 0 7.2423 3.7215 -1.3636 C 0 0 0 0 0 0 7.5075 4.8174 -0.5054 C 0 0 0 0 0 0 6.5291 5.2669 0.4035 C 0 0 0 0 0 0 5.2788 4.6256 0.4668 C 0 0 0 0 0 0 5.0031 3.5322 -0.3761 C 0 0 0 0 0 0 5.9810 3.0857 -1.2898 C 0 0 0 0 0 0 3.6478 2.8559 -0.2940 C 0 0 0 0 0 0 2.4154 3.8467 -1.1786 S 0 0 0 0 0 0 0.8547 3.1650 -0.6885 C 0 0 0 0 0 0 0.3095 3.1562 0.6281 C 0 0 0 0 0 0 -0.9376 2.5156 0.7857 C 0 0 0 0 0 0 -1.5843 1.9358 -0.3224 C 0 0 0 0 0 0 -0.9529 2.0157 -1.5696 C 0 0 0 0 0 0 0.2369 2.6066 -1.7583 N 0 0 0 0 0 0 0.9439 3.7707 1.8526 C 0 0 0 0 0 0 1.9148 4.5483 1.7562 O 0 0 0 0 0 0 11.2894 4.2541 -3.0731 H 0 0 0 0 0 0 10.7827 2.5621 -3.0154 H 0 0 0 0 0 0 10.1165 3.6475 -4.2474 H 0 0 0 0 0 0 8.4581 5.3285 -0.5352 H 0 0 0 0 0 0 6.7286 6.1065 1.0527 H 0 0 0 0 0 0 4.5154 4.9706 1.1552 H 0 0 0 0 0 0 5.7553 2.2531 -1.9408 H 0 0 0 0 0 0 3.3655 2.7391 0.7515 H 0 0 0 0 0 0 3.6802 1.8564 -0.7259 H 0 0 0 0 0 0 -1.4108 2.4708 1.7561 H 0 0 0 0 0 0 -2.5401 1.4487 -0.2104 H 0 0 0 0 0 0 -1.4164 1.5849 -2.4447 H 0 0 0 0 0 0 0.4605 3.4743 2.9683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862022 > -19.6095 > 7.79474e-05 > 1 > ZINC03862022-436 $$$$ ZINC03862023 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.1888 7.7439 -1.3103 C 0 0 0 0 0 0 6.1366 6.3055 -1.0639 N 0 0 0 0 0 0 7.4264 5.6259 -1.1467 C 0 0 0 0 0 0 4.9677 5.6405 -0.8532 C 0 0 0 0 0 0 3.7779 6.3402 -0.5425 C 0 0 0 0 0 0 2.5683 5.6526 -0.3206 C 0 0 0 0 0 0 2.5072 4.2436 -0.4006 C 0 0 0 0 0 0 3.6944 3.5413 -0.7131 C 0 0 0 0 0 0 4.9031 4.2295 -0.9376 C 0 0 0 0 0 0 1.2045 3.5480 -0.1270 C 0 0 0 0 0 0 0.2298 4.1670 0.3155 O 0 0 0 0 0 0 1.1831 2.0557 -0.1711 C 0 0 0 0 0 0 1.0671 1.3982 1.0769 C 0 0 0 0 0 0 1.0796 -0.0060 1.1615 C 0 0 0 0 0 0 1.2065 -0.7720 -0.0090 C 0 0 0 0 0 0 1.3043 -0.1302 -1.2576 C 0 0 0 0 0 0 1.2804 1.2810 -1.3677 C 0 0 0 0 0 0 1.3513 1.8879 -2.7512 C 0 0 0 0 0 0 1.0189 3.0783 -2.9295 O 0 0 0 0 0 0 6.0371 8.2947 -0.3815 H 0 0 0 0 0 0 7.1431 8.0550 -1.7362 H 0 0 0 0 0 0 5.4119 8.0393 -2.0172 H 0 0 0 0 0 0 7.5174 5.1021 -2.0994 H 0 0 0 0 0 0 8.2631 6.3195 -1.0604 H 0 0 0 0 0 0 7.5301 4.8966 -0.3422 H 0 0 0 0 0 0 3.7680 7.4155 -0.4656 H 0 0 0 0 0 0 1.6742 6.2146 -0.0931 H 0 0 0 0 0 0 3.6891 2.4652 -0.8046 H 0 0 0 0 0 0 5.7712 3.6442 -1.1955 H 0 0 0 0 0 0 0.9753 1.9835 1.9805 H 0 0 0 0 0 0 0.9946 -0.4925 2.1215 H 0 0 0 0 0 0 1.2198 -1.8502 0.0415 H 0 0 0 0 0 0 1.3867 -0.7225 -2.1585 H 0 0 0 0 0 0 1.7374 1.1614 -3.6931 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862023 > 14.0932 > 7.49948e-05 > 1 > ZINC03862023-437 $$$$ ZINC03862026 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.5189 4.7850 -6.2177 C 0 0 0 0 0 0 -1.1588 5.0795 -6.4365 C 0 0 0 0 0 0 -0.1796 4.0909 -6.2176 C 0 0 0 0 0 0 -0.5562 2.8052 -5.7786 C 0 0 0 0 0 0 -1.9185 2.5137 -5.5593 C 0 0 0 0 0 0 -2.8984 3.5014 -5.7784 C 0 0 0 0 0 0 0.5053 1.7433 -5.5251 C 0 0 0 0 0 0 1.4718 2.0617 -4.3556 C 0 0 2 0 0 0 2.0581 2.9332 -4.6472 H 0 0 0 0 0 0 2.4985 0.9357 -4.1437 C 0 0 0 0 0 0 2.8153 0.6465 -2.9668 O 0 0 0 0 0 0 0.7601 2.3346 -3.0886 N 0 0 0 0 0 0 1.1055 3.3516 -2.2866 C 0 0 0 0 0 0 1.9245 4.2443 -2.5205 O 0 0 0 0 0 0 0.2744 3.3584 -1.0045 C 0 0 2 0 0 0 -0.3011 4.2823 -0.9491 H 0 0 0 0 0 0 1.0513 3.0577 0.3106 C 0 0 2 0 0 0 1.9566 3.6415 0.4827 H 0 0 0 0 0 0 1.2614 1.5381 0.2120 C 0 0 0 0 0 0 -0.2422 1.2499 0.0714 C 0 0 2 0 0 0 -0.5098 0.1933 0.0260 H 0 0 0 0 0 0 -0.6177 2.1116 -1.1695 C 0 0 2 0 0 0 -1.6793 2.3559 -1.2038 H 0 0 0 0 0 0 -0.1799 1.5549 -2.5239 C 0 0 0 0 0 0 -0.7202 0.5527 -2.9976 O 0 0 0 0 0 0 -0.7391 1.9995 1.2927 C 0 0 0 0 0 0 0.0344 3.0807 1.4357 C 0 0 0 0 0 0 -3.2692 5.5432 -6.3846 H 0 0 0 0 0 0 -0.8617 6.0629 -6.7689 H 0 0 0 0 0 0 0.8653 4.3172 -6.3768 H 0 0 0 0 0 0 -2.2069 1.5307 -5.2132 H 0 0 0 0 0 0 -3.9392 3.2713 -5.6064 H 0 0 0 0 0 0 1.0888 1.6403 -6.4412 H 0 0 0 0 0 0 0.0412 0.7665 -5.3874 H 0 0 0 0 0 0 1.6969 1.1063 1.1155 H 0 0 0 0 0 0 1.8718 1.2124 -0.6326 H 0 0 0 0 0 0 -1.5846 1.7020 1.8954 H 0 0 0 0 0 0 -0.0417 3.8589 2.1809 H 0 0 0 0 0 0 2.9735 0.3979 -5.1662 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862026 > 8_R_12_10_7_9 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_S_24_15_20_23 > 28.3568 > 8.99628e-05 > 1 > 8_R_12_10_7_9 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_S_24_15_20_23 > 8_R_12_10_7_9 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_S_24_15_20_23 > ZINC03862026-438 $$$$ ZINC03862029 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4725 1.8026 -2.6438 C 0 0 0 0 0 0 1.8063 2.5822 -1.5188 C 0 0 0 0 0 0 1.4567 3.7464 -1.7276 O 0 0 0 0 0 0 1.4470 1.8815 -0.2798 C 0 0 0 0 0 0 2.0845 0.9301 0.4892 C 0 0 0 0 0 0 1.3282 0.5131 1.6309 C 0 0 0 0 0 0 0.1188 1.1499 1.7207 C 0 0 0 0 0 0 -0.1061 2.2861 0.4166 S 0 0 0 0 0 0 3.3972 0.4524 0.2303 N 0 0 0 0 0 0 3.8829 -0.7786 0.4421 C 0 0 0 0 0 0 3.1822 -1.6864 0.9024 O 0 0 0 0 0 0 5.3589 -1.0468 0.2019 C 0 0 0 0 0 0 5.9493 -2.0689 0.9895 C 0 0 0 0 0 0 7.2781 -2.4868 0.7939 C 0 0 0 0 0 0 8.0509 -1.8972 -0.2174 C 0 0 0 0 0 0 7.4915 -0.8818 -1.0118 C 0 0 0 0 0 0 6.1671 -0.4297 -0.8116 C 0 0 0 0 0 0 5.7116 0.6952 -1.6974 C 0 0 0 0 0 0 5.1475 1.6805 -1.1721 O 0 0 0 0 0 0 2.6866 0.7775 -2.3457 H 0 0 0 0 0 0 1.8304 1.7832 -3.5222 H 0 0 0 0 0 0 3.4152 2.2779 -2.9165 H 0 0 0 0 0 0 1.6926 -0.2176 2.3388 H 0 0 0 0 0 0 -0.6441 1.0307 2.4738 H 0 0 0 0 0 0 4.0527 1.0730 -0.2860 H 0 0 0 0 0 0 5.3623 -2.5588 1.7531 H 0 0 0 0 0 0 7.6950 -3.2705 1.4081 H 0 0 0 0 0 0 9.0676 -2.2169 -0.3882 H 0 0 0 0 0 0 8.0816 -0.4198 -1.7913 H 0 0 0 0 0 0 5.9333 0.6244 -2.9226 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862029 > -10.5374 > 0.00021602 > 1 > ZINC03862029-439 $$$$ ZINC03862045 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.6352 0.2387 -1.9952 C 0 0 0 0 0 0 7.1627 0.8234 -0.8049 C 0 0 0 0 0 0 5.8098 1.1966 -0.6913 C 0 0 0 0 0 0 4.9175 0.9919 -1.7672 C 0 0 0 0 0 0 5.3994 0.4045 -2.9578 C 0 0 0 0 0 0 6.7525 0.0289 -3.0718 C 0 0 0 0 0 0 3.4490 1.3953 -1.6610 C 0 0 2 0 0 0 2.9308 0.9697 -2.5204 H 0 0 0 0 0 0 3.2070 2.9178 -1.7164 C 0 0 0 0 0 0 3.3575 3.6263 -0.3660 C 0 0 0 0 0 0 4.4639 4.1012 -0.0927 O 0 0 0 0 0 0 2.2815 3.6772 0.4620 N 0 0 0 0 0 0 1.1041 2.8582 0.2843 C 0 0 0 0 0 0 -0.1768 3.4458 0.4347 C 0 0 0 0 0 0 -1.3539 2.6860 0.3049 C 0 0 0 0 0 0 -1.2772 1.3112 0.0278 C 0 0 0 0 0 0 -0.0187 0.7043 -0.1238 C 0 0 0 0 0 0 1.1634 1.4622 -0.0034 C 0 0 0 0 0 0 2.6905 0.6014 -0.2102 S 0 0 0 0 0 0 2.3650 4.5491 1.6507 C 0 0 0 0 0 0 1.7395 5.9283 1.4379 C 0 0 0 0 0 0 1.5712 6.3239 0.2625 O 0 0 0 0 0 0 8.6737 -0.0444 -2.0815 H 0 0 0 0 0 0 7.8348 0.9929 0.0234 H 0 0 0 0 0 0 5.4586 1.6489 0.2259 H 0 0 0 0 0 0 4.7324 0.2417 -3.7914 H 0 0 0 0 0 0 7.1134 -0.4173 -3.9865 H 0 0 0 0 0 0 3.8832 3.3787 -2.4363 H 0 0 0 0 0 0 2.2070 3.1253 -2.0972 H 0 0 0 0 0 0 -0.2794 4.5014 0.6389 H 0 0 0 0 0 0 -2.3133 3.1684 0.4232 H 0 0 0 0 0 0 -2.1793 0.7255 -0.0662 H 0 0 0 0 0 0 0.0436 -0.3530 -0.3331 H 0 0 0 0 0 0 1.8381 4.0690 2.4747 H 0 0 0 0 0 0 3.3850 4.6930 2.0066 H 0 0 0 0 0 0 1.3822 6.5427 2.4649 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862045 > 7_S_19_4_9_8 > 3.85158 > 7.55933e-05 > 1 > 7_S_19_4_9_8 > 7_S_19_4_9_8 > ZINC03862045-440 $$$$ ZINC03862047 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.6907 3.6406 -1.1580 C 0 0 0 0 0 0 1.5788 3.0027 -0.3677 C 0 0 0 0 0 0 0.5155 3.6988 0.1700 C 0 0 0 0 0 0 -0.6161 2.7095 1.0513 S 0 0 0 0 0 0 0.3287 1.2710 0.7267 C 0 0 0 0 0 0 1.4813 1.5804 -0.0558 C 0 0 0 0 0 0 2.2869 0.4528 -0.3590 C 0 0 0 0 0 0 1.9339 -0.7670 0.0917 N 0 0 0 0 0 0 0.8303 -0.8962 0.8189 C 0 0 0 0 0 0 -0.0385 0.0416 1.1839 N 0 0 0 0 0 0 3.4028 0.5774 -1.0970 N 0 0 0 0 0 0 4.6169 -0.0043 -1.1083 C 0 0 0 0 0 0 4.7863 -1.4047 -1.0555 C 0 0 0 0 0 0 6.0797 -1.9618 -1.0887 C 0 0 0 0 0 0 7.2073 -1.1217 -1.1827 C 0 0 0 0 0 0 7.0489 0.2796 -1.2459 C 0 0 0 0 0 0 5.7500 0.8267 -1.2085 C 0 0 0 0 0 0 8.2435 1.1850 -1.3549 C 0 0 0 0 0 0 8.0525 2.4209 -1.4170 O 0 0 0 0 0 0 0.2663 5.1685 0.0692 C 0 0 0 0 0 0 2.7442 3.2344 -2.1687 H 0 0 0 0 0 0 2.5705 4.7190 -1.2569 H 0 0 0 0 0 0 3.6588 3.4764 -0.6819 H 0 0 0 0 0 0 0.6045 -1.8991 1.1500 H 0 0 0 0 0 0 3.4881 1.5396 -1.3821 H 0 0 0 0 0 0 3.9295 -2.0577 -0.9925 H 0 0 0 0 0 0 6.2098 -3.0319 -1.0455 H 0 0 0 0 0 0 8.2047 -1.5379 -1.2112 H 0 0 0 0 0 0 5.6519 1.9015 -1.2575 H 0 0 0 0 0 0 0.1750 5.4753 -0.9729 H 0 0 0 0 0 0 -0.6527 5.4526 0.5821 H 0 0 0 0 0 0 1.0853 5.7308 0.5184 H 0 0 0 0 0 0 9.3851 0.6740 -1.3823 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862047 > -46.4855 > 0.000121132 > 1 > ZINC03862047-441 $$$$ ZINC03862068 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.1099 8.6393 -3.5818 C 0 0 0 0 0 0 -3.0536 7.5263 -2.5571 C 0 0 0 0 0 0 -1.8133 7.1074 -2.0327 C 0 0 0 0 0 0 -1.7633 6.0745 -1.0757 C 0 0 0 0 0 0 -2.9486 5.4399 -0.6463 C 0 0 0 0 0 0 -4.1904 5.8765 -1.1602 C 0 0 0 0 0 0 -4.2426 6.9098 -2.1161 C 0 0 0 0 0 0 -2.8872 4.3417 0.3830 C 0 0 0 0 0 0 -2.1077 4.4566 1.3309 O 0 0 0 0 0 0 -3.6854 3.2659 0.1617 N 0 0 0 0 0 0 -3.6515 2.6052 -1.1496 C 0 0 0 0 0 0 -2.8195 1.3210 -1.1162 C 0 0 0 0 0 0 -2.3864 0.7335 -2.3228 C 0 0 0 0 0 0 -1.6260 -0.4521 -2.3011 C 0 0 0 0 0 0 -1.2975 -1.0576 -1.0727 C 0 0 0 0 0 0 -1.7307 -0.4799 0.1363 C 0 0 0 0 0 0 -2.4930 0.7050 0.1210 C 0 0 0 0 0 0 -2.9620 1.3295 1.4340 C 0 0 0 0 0 0 -4.1141 2.3298 1.2138 C 0 0 1 0 0 0 -4.9814 1.7798 0.8496 H 0 0 0 0 0 0 -4.6069 3.0126 2.4990 C 0 0 0 0 0 0 -5.3727 3.9899 2.3416 O 0 0 0 0 0 0 -3.0568 8.2252 -4.5886 H 0 0 0 0 0 0 -4.0377 9.2044 -3.4888 H 0 0 0 0 0 0 -2.2792 9.3326 -3.4483 H 0 0 0 0 0 0 -0.8958 7.5784 -2.3529 H 0 0 0 0 0 0 -0.8143 5.7612 -0.6633 H 0 0 0 0 0 0 -5.1057 5.4219 -0.8038 H 0 0 0 0 0 0 -5.2013 7.2304 -2.4966 H 0 0 0 0 0 0 -4.6725 2.3564 -1.4395 H 0 0 0 0 0 0 -3.2610 3.2474 -1.9397 H 0 0 0 0 0 0 -2.6360 1.1936 -3.2673 H 0 0 0 0 0 0 -1.2946 -0.8967 -3.2275 H 0 0 0 0 0 0 -0.7138 -1.9657 -1.0546 H 0 0 0 0 0 0 -1.4796 -0.9432 1.0795 H 0 0 0 0 0 0 -3.2892 0.5440 2.1161 H 0 0 0 0 0 0 -2.1186 1.8232 1.9186 H 0 0 0 0 0 0 -4.2916 2.5020 3.5958 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862068 > 19_S_10_21_18_20 > 9.22447 > 7.32463e-05 > 1 > 19_S_10_21_18_20 > 19_S_10_21_18_20 > ZINC03862068-442 $$$$ ZINC03862069 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.9293 -7.3351 -0.2272 C 0 0 0 0 0 0 -3.4619 -5.9922 0.2922 C 0 0 0 0 0 0 -4.3657 -4.9128 0.3739 C 0 0 0 0 0 0 -3.9296 -3.6608 0.8491 C 0 0 0 0 0 0 -2.5901 -3.4801 1.2599 C 0 0 0 0 0 0 -1.6822 -4.5548 1.1496 C 0 0 0 0 0 0 -2.1170 -5.8085 0.6753 C 0 0 0 0 0 0 -2.1183 -2.1381 1.7533 C 0 0 0 0 0 0 -1.0818 -1.6660 1.2792 O 0 0 0 0 0 0 -2.8593 -1.5231 2.7075 N 0 0 0 0 0 0 -3.6503 -2.2838 3.6940 C 0 0 0 0 0 0 -3.3997 -1.8045 5.1142 C 0 0 0 0 0 0 -3.2665 -2.6978 6.1965 C 0 0 0 0 0 0 -3.0176 -2.1950 7.4899 C 0 0 0 0 0 0 -2.9055 -0.8047 7.6999 C 0 0 0 0 0 0 -3.0469 0.0873 6.6178 C 0 0 0 0 0 0 -3.2952 -0.4209 5.3279 C 0 0 0 0 0 0 -3.4957 0.4749 4.1240 C 0 0 0 0 0 0 -2.8063 -0.0441 2.8357 C 0 0 2 0 0 0 -1.7640 0.2773 2.8381 H 0 0 0 0 0 0 -3.5262 0.6059 1.6439 C 0 0 0 0 0 0 -3.1728 1.7623 1.3325 O 0 0 0 0 0 0 -3.8203 -7.3745 -1.3111 H 0 0 0 0 0 0 -3.3457 -8.1460 0.2089 H 0 0 0 0 0 0 -4.9778 -7.5022 0.0203 H 0 0 0 0 0 0 -5.3936 -5.0299 0.0631 H 0 0 0 0 0 0 -4.6165 -2.8233 0.8888 H 0 0 0 0 0 0 -0.6490 -4.4084 1.4311 H 0 0 0 0 0 0 -1.4105 -6.6217 0.5996 H 0 0 0 0 0 0 -4.7069 -2.1554 3.4558 H 0 0 0 0 0 0 -3.4457 -3.3540 3.6597 H 0 0 0 0 0 0 -3.3476 -3.7627 6.0363 H 0 0 0 0 0 0 -2.9106 -2.8763 8.3205 H 0 0 0 0 0 0 -2.7145 -0.4206 8.6906 H 0 0 0 0 0 0 -2.9702 1.1532 6.7752 H 0 0 0 0 0 0 -3.1474 1.4862 4.3355 H 0 0 0 0 0 0 -4.5735 0.5558 3.9678 H 0 0 0 0 0 0 -4.4654 -0.0358 1.1178 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862069 > 19_R_10_21_18_20 > 2.64685 > 0.00012465 > 1 > 19_R_10_21_18_20 > 19_R_10_21_18_20 > ZINC03862069-443 $$$$ ZINC03862095 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.8249 -0.4428 -0.0202 C 0 0 0 0 0 0 8.4261 -0.9955 -0.0672 C 0 0 0 0 0 0 8.1640 -2.3404 -0.1925 C 0 0 0 0 0 0 6.4565 -2.6590 -0.2177 S 0 0 0 0 0 0 6.0712 -0.9614 -0.0568 C 0 0 0 0 0 0 7.2249 -0.1972 0.0107 C 0 0 0 0 0 0 7.1869 1.3129 0.1473 C 0 0 0 0 0 0 6.0753 1.8977 0.1940 O 0 0 0 0 0 0 4.8113 -0.4599 0.0011 N 0 0 0 0 0 0 3.6156 -1.0374 -0.1799 C 0 0 0 0 0 0 3.4301 -2.2455 -0.3473 O 0 0 0 0 0 0 2.4384 -0.1013 -0.0847 C 0 0 0 0 0 0 1.1604 -0.6115 0.2393 C 0 0 0 0 0 0 0.0434 0.2439 0.3184 C 0 0 0 0 0 0 0.1927 1.6212 0.0684 C 0 0 0 0 0 0 1.4582 2.1400 -0.2646 C 0 0 0 0 0 0 2.5746 1.2846 -0.3461 C 0 0 0 0 0 0 9.1362 -3.4682 -0.3014 C 0 0 0 0 0 0 9.9954 0.0994 0.9102 H 0 0 0 0 0 0 10.5900 -1.2129 -0.0943 H 0 0 0 0 0 0 9.9899 0.2618 -0.8357 H 0 0 0 0 0 0 4.8308 0.5540 0.1415 H 0 0 0 0 0 0 1.0409 -1.6688 0.4297 H 0 0 0 0 0 0 -0.9259 -0.1591 0.5713 H 0 0 0 0 0 0 -0.6606 2.2798 0.1311 H 0 0 0 0 0 0 1.5821 3.1958 -0.4572 H 0 0 0 0 0 0 3.5360 1.7103 -0.6060 H 0 0 0 0 0 0 9.7756 -3.5119 0.5801 H 0 0 0 0 0 0 8.6213 -4.4249 -0.3897 H 0 0 0 0 0 0 9.7702 -3.3466 -1.1794 H 0 0 0 0 0 0 8.2472 1.9728 0.2111 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862095 > 16.0358 > 7.9706e-05 > 1 > ZINC03862095-444 $$$$ ZINC03862099 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.7126 -1.0139 -0.3394 C 0 0 0 0 0 0 2.4444 -0.1957 -0.2190 C 0 0 0 0 0 0 1.2005 -0.8329 -0.0321 C 0 0 0 0 0 0 0.0253 -0.0655 0.0890 C 0 0 0 0 0 0 0.0815 1.3426 0.0285 C 0 0 0 0 0 0 1.3262 1.9749 -0.1724 C 0 0 0 0 0 0 2.5031 1.2110 -0.2906 C 0 0 0 0 0 0 -1.1534 2.1244 0.1226 C 0 0 0 0 0 0 -2.2358 1.9536 -0.7048 C 0 0 0 0 0 0 -3.5306 3.0603 -0.3508 S 0 0 0 0 0 0 -2.6160 3.7707 0.9471 C 0 0 0 0 0 0 -1.3910 3.1663 1.0885 C 0 0 0 0 0 0 -0.5297 3.6678 2.2101 C 0 0 0 0 0 0 0.5281 3.1130 2.5196 O 0 0 0 0 0 0 -1.0356 4.7393 2.8728 N 0 0 0 0 0 0 -2.3207 5.2666 2.5879 C 0 0 0 0 0 0 -3.1394 4.8106 1.6797 N 0 0 0 0 0 0 -0.2752 5.4003 3.9476 C 0 0 0 0 0 0 0.0288 6.8474 3.5832 C 0 0 0 0 0 0 0.9433 7.0495 2.7604 O 0 0 0 0 0 0 3.9429 -1.1978 -1.3887 H 0 0 0 0 0 0 4.5538 -0.4868 0.1117 H 0 0 0 0 0 0 3.6079 -1.9741 0.1661 H 0 0 0 0 0 0 1.1415 -1.9096 0.0257 H 0 0 0 0 0 0 -0.9245 -0.5568 0.2388 H 0 0 0 0 0 0 1.3804 3.0537 -0.2174 H 0 0 0 0 0 0 3.4482 1.7161 -0.4267 H 0 0 0 0 0 0 -2.3356 1.2524 -1.5177 H 0 0 0 0 0 0 -2.6032 6.1095 3.2216 H 0 0 0 0 0 0 -0.8456 5.3749 4.8761 H 0 0 0 0 0 0 0.6752 4.9116 4.1631 H 0 0 0 0 0 0 -0.7381 7.7065 4.0658 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862099 > -33.5001 > 0.000107589 > 1 > ZINC03862099-445 $$$$ ZINC03862100 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7380 7.7234 6.8245 C 0 0 0 0 0 0 3.3412 7.1559 5.5571 C 0 0 0 0 0 0 4.4040 6.2320 5.6282 C 0 0 0 0 0 0 4.9549 5.6971 4.4472 C 0 0 0 0 0 0 4.4472 6.0768 3.1879 C 0 0 0 0 0 0 3.3923 7.0099 3.1197 C 0 0 0 0 0 0 2.8381 7.5451 4.2987 C 0 0 0 0 0 0 5.0497 5.5364 1.9694 C 0 0 0 0 0 0 6.3505 5.7579 1.5913 C 0 0 0 0 0 0 6.7494 4.9823 0.0860 S 0 0 0 0 0 0 5.1424 4.3284 -0.0435 C 0 0 0 0 0 0 4.3612 4.6989 1.0219 C 0 0 0 0 0 0 2.9546 4.1784 1.0284 C 0 0 0 0 0 0 2.1463 4.5058 1.9020 O 0 0 0 0 0 0 2.6450 3.3550 -0.0094 N 0 0 0 0 0 0 3.5736 3.0884 -1.0539 C 0 0 0 0 0 0 4.7952 3.5436 -1.1167 N 0 0 0 0 0 0 1.2940 2.7507 -0.1136 C 0 0 1 0 0 0 0.8432 2.7246 0.8798 H 0 0 0 0 0 0 0.3508 3.6187 -0.9733 C 0 0 0 0 0 0 1.3164 1.2644 -0.4871 C 0 0 0 0 0 0 1.6605 0.4623 0.4032 O 0 0 0 0 0 0 3.2301 8.6591 7.0893 H 0 0 0 0 0 0 1.6733 7.9177 6.6915 H 0 0 0 0 0 0 2.8501 7.0259 7.6550 H 0 0 0 0 0 0 4.7962 5.9220 6.5854 H 0 0 0 0 0 0 5.7629 4.9827 4.5046 H 0 0 0 0 0 0 2.9961 7.3005 2.1578 H 0 0 0 0 0 0 2.0195 8.2459 4.2284 H 0 0 0 0 0 0 7.0945 6.3410 2.1100 H 0 0 0 0 0 0 3.1816 2.4659 -1.8592 H 0 0 0 0 0 0 0.2361 4.6172 -0.5534 H 0 0 0 0 0 0 0.7218 3.7113 -1.9941 H 0 0 0 0 0 0 -0.6380 3.1624 -1.0295 H 0 0 0 0 0 0 1.0992 0.9841 -1.6850 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862100 > 18_S_15_21_20_19 > -19.809 > 6.69146e-05 > 1 > 18_S_15_21_20_19 > 18_S_15_21_20_19 > ZINC03862100-446 $$$$ ZINC03862102 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3204 2.8271 0.1261 C 0 0 0 0 0 0 1.0586 2.0648 -1.0247 C 0 0 0 0 0 0 -0.2194 1.5116 -1.2193 C 0 0 0 0 0 0 -1.2484 1.7156 -0.2746 C 0 0 0 0 0 0 -0.9913 2.4823 0.9069 C 0 0 0 0 0 0 0.3032 3.0279 1.0784 C 0 0 0 0 0 0 -2.0132 2.7173 2.0061 C 0 0 0 0 0 0 -3.1837 2.2873 1.8709 O 0 0 0 0 0 0 -2.4455 1.1491 -0.5267 N 0 0 0 0 0 0 -2.6495 -0.2966 -0.4351 C 0 0 0 0 0 0 -2.9371 -0.6386 0.9624 N 0 0 0 0 0 0 -4.1682 -0.6526 1.4950 C 0 0 0 0 0 0 -5.2351 -0.6295 0.8736 O 0 0 0 0 0 0 -4.1121 -0.8031 3.0129 C 0 0 1 0 0 0 -4.3943 0.1648 3.4325 H 0 0 0 0 0 0 -5.0756 -1.8892 3.5605 C 0 0 0 0 0 0 -4.5707 -2.4896 4.8568 C 0 0 0 0 0 0 -3.2607 -2.6816 5.0604 C 0 0 0 0 0 0 -2.2190 -2.3171 4.0254 C 0 0 0 0 0 0 -2.6044 -1.0167 3.2787 C 0 0 1 0 0 0 -2.2289 -0.1573 3.8375 H 0 0 0 0 0 0 -2.0051 -0.9415 1.8783 C 0 0 0 0 0 0 -0.8201 -1.2056 1.6566 O 0 0 0 0 0 0 -2.6058 -3.3707 6.5008 Cl 0 0 0 0 0 0 2.2987 3.2536 0.2882 H 0 0 0 0 0 0 1.8341 1.9013 -1.7567 H 0 0 0 0 0 0 -0.4169 0.9284 -2.1057 H 0 0 0 0 0 0 0.5128 3.6046 1.9679 H 0 0 0 0 0 0 -3.0845 1.6189 0.1339 H 0 0 0 0 0 0 -3.4798 -0.5824 -1.0825 H 0 0 0 0 0 0 -1.7712 -0.8375 -0.7918 H 0 0 0 0 0 0 -6.0556 -1.4421 3.7305 H 0 0 0 0 0 0 -5.2211 -2.6952 2.8396 H 0 0 0 0 0 0 -5.2976 -2.7850 5.5992 H 0 0 0 0 0 0 -2.1303 -3.1528 3.3298 H 0 0 0 0 0 0 -1.2421 -2.1957 4.4951 H 0 0 0 0 0 0 -1.6587 3.3049 3.0527 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 37 -1 M END > ZINC03862102 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 49.0145 > 0.000121898 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03862102-447 $$$$ ZINC03862103 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.7176 2.7998 3.1810 C 0 0 0 0 0 0 5.7400 3.6360 2.0518 C 0 0 0 0 0 0 4.5362 3.9698 1.4060 C 0 0 0 0 0 0 3.3004 3.4802 1.8813 C 0 0 0 0 0 0 3.2657 2.6230 3.0268 C 0 0 0 0 0 0 4.4906 2.2996 3.6567 C 0 0 0 0 0 0 1.9938 2.0103 3.5842 C 0 0 0 0 0 0 0.8822 2.3714 3.1292 O 0 0 0 0 0 0 2.1875 3.8262 1.2033 N 0 0 0 0 0 0 1.8911 3.2757 -0.1190 C 0 0 0 0 0 0 1.2787 1.9523 0.0426 N 0 0 0 0 0 0 1.9604 0.7916 0.1127 C 0 0 0 0 0 0 3.1721 0.6219 -0.0399 O 0 0 0 0 0 0 0.9812 -0.3677 0.2349 C 0 0 1 0 0 0 0.8442 -0.7338 -0.7840 H 0 0 0 0 0 0 1.2487 -1.5760 1.1436 C 0 0 0 0 0 0 -0.0436 -2.3959 1.2427 C 0 0 0 0 0 0 -1.2557 -1.9218 0.8649 C 0 0 0 0 0 0 -1.5034 -0.5078 0.3314 C 0 0 0 0 0 0 -0.2772 0.3375 0.6981 C 0 0 2 0 0 0 -0.2573 0.4470 1.7858 H 0 0 0 0 0 0 -0.0464 1.7387 0.1612 C 0 0 0 0 0 0 -0.9605 2.5101 -0.1423 O 0 0 0 0 0 0 -2.7064 -2.8466 0.9990 Cl 0 0 0 0 0 0 6.6359 2.5326 3.6813 H 0 0 0 0 0 0 6.6766 4.0186 1.6773 H 0 0 0 0 0 0 4.5579 4.6108 0.5381 H 0 0 0 0 0 0 4.4773 1.6470 4.5179 H 0 0 0 0 0 0 1.4208 3.5834 1.8524 H 0 0 0 0 0 0 2.7979 3.2065 -0.7224 H 0 0 0 0 0 0 1.2135 3.9516 -0.6426 H 0 0 0 0 0 0 1.5595 -1.2537 2.1402 H 0 0 0 0 0 0 2.0514 -2.1880 0.7324 H 0 0 0 0 0 0 0.0410 -3.3897 1.6568 H 0 0 0 0 0 0 -2.4000 -0.0837 0.7849 H 0 0 0 0 0 0 -1.6581 -0.5358 -0.7472 H 0 0 0 0 0 0 2.0776 1.1240 4.4642 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 37 -1 M END > ZINC03862103 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 54.823 > 0.000152182 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03862103-448 $$$$ ZINC03862104 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.4137 2.0417 0.0214 C 0 0 0 0 0 0 2.0912 1.3883 -1.0218 C 0 0 0 0 0 0 2.0029 -0.0098 -1.1431 C 0 0 0 0 0 0 1.2376 -0.7690 -0.2314 C 0 0 0 0 0 0 0.5513 -0.1160 0.8417 C 0 0 0 0 0 0 0.6556 1.2920 0.9406 C 0 0 0 0 0 0 -0.2552 -0.8461 1.9017 C 0 0 0 0 0 0 -0.3848 -2.0921 1.8363 O 0 0 0 0 0 0 1.2016 -2.1048 -0.4081 N 0 0 0 0 0 0 2.3683 -2.9516 -0.1652 C 0 0 0 0 0 0 2.3967 -3.3131 1.2553 N 0 0 0 0 0 0 2.9852 -2.5804 2.2197 C 0 0 0 0 0 0 3.8296 -1.6920 2.0796 O 0 0 0 0 0 0 2.4665 -3.0380 3.5726 C 0 0 2 0 0 0 1.5633 -2.4436 3.7373 H 0 0 0 0 0 0 3.3066 -2.9780 4.8566 C 0 0 0 0 0 0 2.5824 -3.7856 5.9407 C 0 0 0 0 0 0 1.5560 -4.6310 5.6790 C 0 0 0 0 0 0 1.0133 -4.9229 4.2775 C 0 0 0 0 0 0 2.0784 -4.4713 3.2709 C 0 0 1 0 0 0 2.9486 -5.1210 3.3788 H 0 0 0 0 0 0 1.8036 -4.4063 1.7761 C 0 0 0 0 0 0 1.2497 -5.3222 1.1630 O 0 0 0 0 0 0 0.7800 -5.5656 6.9046 Cl 0 0 0 0 0 0 1.4764 3.1142 0.1263 H 0 0 0 0 0 0 2.6782 1.9548 -1.7278 H 0 0 0 0 0 0 2.5218 -0.5072 -1.9482 H 0 0 0 0 0 0 0.1459 1.7975 1.7483 H 0 0 0 0 0 0 0.4272 -2.4154 0.2009 H 0 0 0 0 0 0 2.2977 -3.8444 -0.7883 H 0 0 0 0 0 0 3.2894 -2.4391 -0.4482 H 0 0 0 0 0 0 4.3084 -3.3773 4.6976 H 0 0 0 0 0 0 3.4116 -1.9414 5.1788 H 0 0 0 0 0 0 2.9316 -3.6644 6.9554 H 0 0 0 0 0 0 0.0805 -4.3767 4.1212 H 0 0 0 0 0 0 0.7969 -5.9847 4.1591 H 0 0 0 0 0 0 -0.7446 -0.1941 2.8514 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 37 -1 M END > ZINC03862104 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 55.0625 > 0.000112382 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03862104-449 $$$$ ZINC03862106 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.1818 -8.9071 -0.1792 C 0 0 0 0 0 0 -2.4588 -7.1320 -0.4219 S 0 0 0 0 0 0 -0.8960 -6.3139 -0.2735 C 0 0 0 0 0 0 0.3080 -7.0329 -0.1970 C 0 0 0 0 0 0 1.5267 -6.3419 -0.0755 C 0 0 0 0 0 0 1.5700 -4.9236 -0.0225 C 0 0 0 0 0 0 2.7727 -4.1629 0.1065 C 0 0 0 0 0 0 2.6619 -2.7560 0.0912 C 0 0 0 0 0 0 1.4140 -2.1356 -0.0200 C 0 0 0 0 0 0 0.2799 -2.8556 -0.1114 N 0 0 0 0 0 0 0.3493 -4.2043 -0.1200 C 0 0 0 0 0 0 -0.8644 -4.9123 -0.2394 C 0 0 0 0 0 0 1.2496 -0.6640 -0.0377 C 0 0 0 0 0 0 0.0780 -0.0429 0.4463 C 0 0 0 0 0 0 -0.0377 1.3600 0.4195 C 0 0 0 0 0 0 1.0327 2.1053 -0.0969 C 0 0 0 0 0 0 2.1600 1.5431 -0.5650 N 0 0 0 0 0 0 2.2592 0.1939 -0.5286 C 0 0 0 0 0 0 4.1632 -4.7396 0.2634 C 0 0 0 0 0 0 4.3324 -5.9063 0.6784 O 0 0 0 0 0 0 -1.7032 -9.0899 0.7832 H 0 0 0 0 0 0 -3.1326 -9.4391 -0.1979 H 0 0 0 0 0 0 -1.5494 -9.3080 -0.9714 H 0 0 0 0 0 0 0.3296 -8.1103 -0.2310 H 0 0 0 0 0 0 2.4287 -6.9309 -0.0283 H 0 0 0 0 0 0 3.5770 -2.1870 0.1867 H 0 0 0 0 0 0 -1.7829 -4.3553 -0.3087 H 0 0 0 0 0 0 -0.7308 -0.6396 0.8420 H 0 0 0 0 0 0 -0.9266 1.8492 0.7867 H 0 0 0 0 0 0 0.9817 3.1834 -0.1355 H 0 0 0 0 0 0 3.1809 -0.2095 -0.9212 H 0 0 0 0 0 0 5.1354 -3.9935 0.0043 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862106 > -54.5481 > 0.000109674 > 1 > ZINC03862106-450 $$$$ ZINC03862110 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.2925 1.1758 0.3985 C 0 0 0 0 0 0 -3.6386 1.5897 0.3915 C 0 0 0 0 0 0 -4.0003 2.7953 -0.2378 C 0 0 0 0 0 0 -3.0171 3.5855 -0.8622 C 0 0 0 0 0 0 -1.6698 3.1734 -0.8560 C 0 0 0 0 0 0 -1.3002 1.9682 -0.2138 C 0 0 0 0 0 0 0.0269 1.4752 -0.1890 N 0 0 0 0 0 0 1.1844 2.1515 -0.1402 C 0 0 0 0 0 0 1.2340 3.3808 -0.2430 O 0 0 0 0 0 0 2.5165 1.3456 -0.0937 C 0 0 1 0 0 0 2.7084 1.0709 -1.1307 H 0 0 0 0 0 0 3.7037 2.2146 0.4319 C 0 0 1 0 0 0 3.6908 3.2779 0.1905 H 0 0 0 0 0 0 3.6433 1.9002 1.9326 C 0 0 0 0 0 0 3.8704 0.3974 1.7255 C 0 0 1 0 0 0 3.9751 -0.1852 2.6421 H 0 0 0 0 0 0 2.6637 0.0407 0.8088 C 0 0 1 0 0 0 2.9296 -0.8086 0.1793 H 0 0 0 0 0 0 1.4231 -0.4181 1.5978 C 0 0 0 0 0 0 1.3990 -0.2934 2.8387 O 0 0 0 0 0 0 5.1053 0.4419 0.8516 C 0 0 0 0 0 0 5.0025 1.5205 0.0754 C 0 0 0 0 0 0 -5.2949 3.1935 -0.2483 F 0 0 0 0 0 0 -2.0123 0.2500 0.8859 H 0 0 0 0 0 0 -4.3907 0.9819 0.8704 H 0 0 0 0 0 0 -3.2969 4.5077 -1.3470 H 0 0 0 0 0 0 -0.9287 3.7859 -1.3470 H 0 0 0 0 0 0 0.1317 0.4872 0.1025 H 0 0 0 0 0 0 4.4407 2.3765 2.5052 H 0 0 0 0 0 0 2.6865 2.1391 2.4024 H 0 0 0 0 0 0 5.8821 -0.3077 0.8515 H 0 0 0 0 0 0 5.6805 1.8475 -0.6981 H 0 0 0 0 0 0 0.4874 -0.8777 0.9040 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862110 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 27.9752 > 0.000159913 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC03862110-451 $$$$ ZINC03862115 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.0000 3.3655 -0.0163 C 0 0 0 0 0 0 3.3492 1.8867 -0.0372 C 0 0 0 0 0 0 4.7068 1.5026 -0.0361 C 0 0 0 0 0 0 5.0605 0.1411 -0.0586 C 0 0 0 0 0 0 4.0579 -0.8435 -0.0877 C 0 0 0 0 0 0 2.7017 -0.4682 -0.0890 C 0 0 0 0 0 0 2.3317 0.8993 -0.0543 C 0 0 0 0 0 0 0.9737 1.3261 -0.0744 N 0 0 0 0 0 0 -0.1401 0.6739 0.2980 C 0 0 0 0 0 0 -0.1768 -0.4887 0.7079 O 0 0 0 0 0 0 -1.4224 1.4977 0.1550 C 0 0 1 0 0 0 -1.4867 1.7813 -0.8982 H 0 0 0 0 0 0 -2.7609 0.8170 0.5673 C 0 0 1 0 0 0 -2.8547 -0.2481 0.3535 H 0 0 0 0 0 0 -2.8551 1.2046 2.0508 C 0 0 0 0 0 0 -2.7879 2.7133 1.7654 C 0 0 1 0 0 0 -2.9126 3.3636 2.6312 H 0 0 0 0 0 0 -1.3894 2.7530 1.0902 C 0 0 2 0 0 0 -0.6309 2.6489 1.8678 H 0 0 0 0 0 0 -1.0227 4.0211 0.3113 C 0 0 0 0 0 0 -0.0587 3.8997 -0.4807 O 0 0 0 0 0 0 -3.8782 2.8219 0.7175 C 0 0 0 0 0 0 -3.8735 1.6866 0.0157 C 0 0 0 0 0 0 4.4034 -2.1532 -0.1210 F 0 0 0 0 0 0 2.3129 3.5893 0.8010 H 0 0 0 0 0 0 3.8829 3.9904 0.1120 H 0 0 0 0 0 0 2.5166 3.6542 -0.9505 H 0 0 0 0 0 0 5.4826 2.2534 -0.0195 H 0 0 0 0 0 0 6.0991 -0.1523 -0.0587 H 0 0 0 0 0 0 1.9574 -1.2482 -0.1257 H 0 0 0 0 0 0 0.7901 2.3129 -0.3049 H 0 0 0 0 0 0 -2.0286 0.8285 2.6572 H 0 0 0 0 0 0 -3.7956 0.8992 2.5130 H 0 0 0 0 0 0 -4.4775 3.7060 0.5558 H 0 0 0 0 0 0 -4.4768 1.4432 -0.8454 H 0 0 0 0 0 0 -1.6440 5.0773 0.5497 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862115 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 27.676 > 0.000105091 > 1 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > ZINC03862115-452 $$$$ ZINC03862129 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.9666 9.0198 -1.1115 C 0 0 0 0 0 0 -1.7301 8.2790 -0.5742 C 0 0 1 0 0 0 -0.9607 9.0212 -0.3612 H 0 0 0 0 0 0 -2.0650 7.6397 0.7824 C 0 0 0 0 0 0 -1.9495 6.3993 0.8867 O 0 0 0 0 0 0 -1.0486 7.1915 -1.8680 S 0 0 0 0 0 0 0.3971 6.6924 -0.9944 C 0 0 0 0 0 0 1.5053 7.4353 -0.7835 N 0 0 0 0 0 0 2.4748 6.6070 -0.1404 N 0 0 0 0 0 0 1.8998 5.4365 -0.0180 C 0 0 0 0 0 0 0.6698 5.4808 -0.5374 N 0 0 0 0 0 0 0.0530 4.2794 -0.4482 C 0 0 0 0 0 0 -1.2098 3.8334 -0.8223 C 0 0 0 0 0 0 -1.4885 2.4746 -0.5596 C 0 0 0 0 0 0 -0.5341 1.6257 0.0457 C 0 0 0 0 0 0 0.7425 2.0967 0.4256 C 0 0 0 0 0 0 1.0059 3.4387 0.1664 C 0 0 0 0 0 0 2.1285 4.1836 0.4156 N 0 0 0 0 0 0 3.3500 3.7149 1.0389 C 0 0 0 0 0 0 -3.3509 9.7282 -0.3765 H 0 0 0 0 0 0 -2.7277 9.5764 -2.0162 H 0 0 0 0 0 0 -3.7663 8.3162 -1.3420 H 0 0 0 0 0 0 -1.9470 4.4977 -1.2503 H 0 0 0 0 0 0 -2.4637 2.0864 -0.8132 H 0 0 0 0 0 0 -0.7939 0.5952 0.2366 H 0 0 0 0 0 0 1.4655 1.4503 0.8989 H 0 0 0 0 0 0 3.7775 2.9045 0.4488 H 0 0 0 0 0 0 4.0746 4.5280 1.1033 H 0 0 0 0 0 0 3.1325 3.3570 2.0454 H 0 0 0 0 0 0 -2.4512 8.4043 1.6922 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862129 > 2_S_6_4_1_3 > 19.5926 > 5.04215e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03862129-453 $$$$ ZINC03862148 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.7236 1.8741 -0.3896 C 0 0 0 0 0 0 -0.8013 3.2979 -0.3859 C 0 0 0 0 0 0 0.4274 3.9088 -0.4199 C 0 0 0 0 0 0 1.7127 2.7250 -0.4560 S 0 0 0 0 0 0 0.5661 1.4135 -0.4251 C 0 0 0 0 0 0 0.7155 5.3294 -0.4237 C 0 0 0 0 0 0 1.9084 5.9512 -0.6943 C 0 0 0 0 0 0 1.8347 7.3718 -0.6028 C 0 0 0 0 0 0 0.5871 7.8291 -0.2651 C 0 0 0 0 0 0 -0.5256 6.5033 -0.0532 S 0 0 0 0 0 0 0.1462 9.2514 -0.0717 C 0 0 0 0 0 0 0.6169 10.2172 -1.0575 N 0 0 0 0 0 0 0.7828 10.1005 -2.3790 C 0 0 0 0 0 0 0.4557 9.0898 -2.9994 O 0 0 0 0 0 0 1.4139 11.2482 -3.0237 C 0 0 0 0 0 0 1.4686 12.5269 -2.5764 C 0 0 0 0 0 0 0.8832 13.1834 -1.3067 C 0 0 0 0 0 0 1.2287 12.6585 -0.2254 O 0 0 0 0 0 0 -1.6058 1.2509 -0.3675 H 0 0 0 0 0 0 -1.7457 3.8220 -0.3621 H 0 0 0 0 0 0 0.9168 0.3925 -0.4372 H 0 0 0 0 0 0 2.8244 5.4452 -0.9588 H 0 0 0 0 0 0 2.6827 8.0128 -0.7953 H 0 0 0 0 0 0 -0.9427 9.3015 -0.0652 H 0 0 0 0 0 0 0.4712 9.6016 0.9080 H 0 0 0 0 0 0 0.9004 11.1353 -0.6776 H 0 0 0 0 0 0 1.8900 11.0469 -3.9695 H 0 0 0 0 0 0 1.9937 13.2243 -3.2076 H 0 0 0 0 0 0 0.1048 14.1374 -1.4943 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862148 > -61.1717 > 8.33357e-05 > 1 > ZINC03862148-454 $$$$ ZINC03862150 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.4209 -0.4924 3.1583 C 0 0 0 0 0 0 2.4604 0.2277 2.2158 C 0 0 0 0 0 0 1.2770 0.2906 2.5466 O 0 0 0 0 0 0 2.9753 0.8062 0.9686 C 0 0 0 0 0 0 2.3428 1.5074 -0.0381 C 0 0 0 0 0 0 3.2496 1.9074 -1.0917 C 0 0 0 0 0 0 4.5503 1.5045 -0.8458 C 0 0 0 0 0 0 4.6770 0.6363 0.6579 S 0 0 0 0 0 0 5.8285 1.6416 -1.5932 C 0 0 0 0 0 0 5.8244 2.1513 -2.7330 O 0 0 0 0 0 0 2.8000 2.6511 -2.2716 C 0 0 0 0 0 0 3.3267 3.7214 -2.9409 C 0 0 0 0 0 0 2.4278 4.0225 -4.0016 C 0 0 0 0 0 0 1.4141 3.1127 -3.9017 C 0 0 0 0 0 0 1.6238 2.2706 -2.8540 O 0 0 0 0 0 0 0.9181 1.8315 -0.0492 C 0 0 0 0 0 0 -0.1988 1.0421 -0.0264 C 0 0 0 0 0 0 -1.3132 1.9257 -0.0719 C 0 0 0 0 0 0 -0.7904 3.1874 -0.1199 C 0 0 0 0 0 0 0.5693 3.1481 -0.1036 O 0 0 0 0 0 0 3.8871 -1.3362 2.6503 H 0 0 0 0 0 0 4.2004 0.1901 3.4960 H 0 0 0 0 0 0 2.8859 -0.8657 4.0307 H 0 0 0 0 0 0 4.2651 4.2005 -2.6993 H 0 0 0 0 0 0 2.5252 4.7960 -4.7475 H 0 0 0 0 0 0 0.5150 2.9231 -4.4673 H 0 0 0 0 0 0 -0.2011 -0.0364 0.0205 H 0 0 0 0 0 0 -2.3618 1.6698 -0.0696 H 0 0 0 0 0 0 -1.2161 4.1786 -0.1664 H 0 0 0 0 0 0 6.8899 1.2416 -1.0637 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862150 > 0.639493 > 4.57314e-05 > 1 > ZINC03862150-455 $$$$ ZINC03862155 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.4098 4.1824 0.0297 C 0 0 0 0 0 0 1.1556 3.3290 -0.0055 C 0 0 0 0 0 0 0.2196 3.4309 1.0439 C 0 0 0 0 0 0 -0.9521 2.6518 1.0335 C 0 0 0 0 0 0 -1.2091 1.7525 -0.0270 C 0 0 0 0 0 0 -0.2684 1.6592 -1.0802 C 0 0 0 0 0 0 0.9093 2.4365 -1.0751 C 0 0 0 0 0 0 1.8919 2.3010 -2.2237 C 0 0 0 0 0 0 -2.4138 0.9735 -0.0380 N 0 0 0 0 0 0 -3.6091 1.6468 0.2680 C 0 0 0 0 0 0 -4.8219 1.0650 0.3357 C 0 0 0 0 0 0 -4.9319 -0.3949 0.0653 C 0 0 0 0 0 0 -6.1578 -1.1048 0.0109 C 0 0 0 0 0 0 -6.1897 -2.4839 -0.2656 C 0 0 0 0 0 0 -4.9948 -3.1804 -0.5097 C 0 0 0 0 0 0 -3.7713 -2.4879 -0.4880 C 0 0 0 0 0 0 -3.7288 -1.1002 -0.2128 C 0 0 0 0 0 0 -2.4001 -0.3764 -0.2354 C 0 0 0 0 0 0 -1.3667 -1.0280 -0.4414 O 0 0 0 0 0 0 -6.0771 1.8996 0.8078 C 0 0 0 0 0 0 -6.0534 3.1122 0.5019 O 0 0 0 0 0 0 3.2987 3.5519 0.0408 H 0 0 0 0 0 0 2.4522 4.8318 -0.8447 H 0 0 0 0 0 0 2.4351 4.8142 0.9177 H 0 0 0 0 0 0 0.3894 4.1094 1.8667 H 0 0 0 0 0 0 -1.6551 2.7438 1.8497 H 0 0 0 0 0 0 -0.4581 0.9829 -1.9013 H 0 0 0 0 0 0 2.8666 1.9818 -1.8553 H 0 0 0 0 0 0 1.5519 1.5637 -2.9514 H 0 0 0 0 0 0 2.0067 3.2537 -2.7404 H 0 0 0 0 0 0 -3.5020 2.7032 0.4684 H 0 0 0 0 0 0 -7.0986 -0.6039 0.1818 H 0 0 0 0 0 0 -7.1375 -2.9999 -0.2886 H 0 0 0 0 0 0 -5.0168 -4.2388 -0.7211 H 0 0 0 0 0 0 -2.8567 -3.0259 -0.6910 H 0 0 0 0 0 0 -6.9241 1.3253 1.5253 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862155 > 51.5856 > 0.0001203 > 1 > ZINC03862155-456 $$$$ ZINC03862156 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.7221 -0.4403 1.6655 C 0 0 0 0 0 0 -1.8084 0.9740 1.5878 O 0 0 0 0 0 0 -0.8885 1.6390 0.8051 C 0 0 0 0 0 0 0.1301 0.9982 0.0572 C 0 0 0 0 0 0 1.0360 1.7590 -0.7053 C 0 0 0 0 0 0 0.9313 3.1613 -0.7373 C 0 0 0 0 0 0 -0.0890 3.8217 -0.0160 C 0 0 0 0 0 0 -0.9816 3.0450 0.7636 C 0 0 0 0 0 0 -0.1490 5.2514 -0.0384 N 0 0 0 0 0 0 -1.3419 5.8933 -0.2106 C 0 0 0 0 0 0 -2.4140 5.3261 -0.4485 O 0 0 0 0 0 0 -1.3037 7.3940 -0.1028 C 0 0 0 0 0 0 -2.5108 8.1317 -0.1166 C 0 0 0 0 0 0 -2.4943 9.5315 0.0125 C 0 0 0 0 0 0 -1.2675 10.1987 0.1643 C 0 0 0 0 0 0 -0.0632 9.4697 0.1751 C 0 0 0 0 0 0 -0.0552 8.0590 0.0243 C 0 0 0 0 0 0 1.1813 7.2190 0.0268 C 0 0 0 0 0 0 1.0610 5.9260 0.0215 N 0 0 0 0 0 0 2.6666 7.7786 -0.0042 C 0 0 0 0 0 0 2.8329 9.0034 -0.1966 O 0 0 0 0 0 0 -2.5066 -0.8123 2.3242 H 0 0 0 0 0 0 -1.8657 -0.9021 0.6878 H 0 0 0 0 0 0 -0.7647 -0.7586 2.0802 H 0 0 0 0 0 0 0.2456 -0.0740 0.0582 H 0 0 0 0 0 0 1.8218 1.2710 -1.2622 H 0 0 0 0 0 0 1.6439 3.7363 -1.3134 H 0 0 0 0 0 0 -1.7522 3.5299 1.3442 H 0 0 0 0 0 0 -3.4560 7.6181 -0.2211 H 0 0 0 0 0 0 -3.4189 10.0895 0.0028 H 0 0 0 0 0 0 -1.2402 11.2726 0.2740 H 0 0 0 0 0 0 0.8517 10.0252 0.3066 H 0 0 0 0 0 0 3.5885 6.9419 0.1396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862156 > 80.8156 > 9.48652e-05 > 1 > ZINC03862156-457 $$$$ ZINC03862157 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9767 -6.9524 -1.0611 C 0 0 0 0 0 0 1.2639 -6.2612 -0.0463 O 0 0 0 0 0 0 1.2345 -4.8845 -0.1026 C 0 0 0 0 0 0 0.5691 -4.2152 0.9425 C 0 0 0 0 0 0 0.4930 -2.8092 0.9685 C 0 0 0 0 0 0 1.0694 -2.0371 -0.0687 C 0 0 0 0 0 0 1.7512 -2.7095 -1.1087 C 0 0 0 0 0 0 1.8307 -4.1152 -1.1314 C 0 0 0 0 0 0 1.0402 -0.6056 -0.0587 N 0 0 0 0 0 0 -0.1125 0.0656 0.2347 C 0 0 0 0 0 0 -1.2087 -0.4738 0.4226 O 0 0 0 0 0 0 0.0010 1.5641 0.3217 C 0 0 0 0 0 0 -1.1047 2.3293 0.7619 C 0 0 0 0 0 0 -1.0063 3.7270 0.8764 C 0 0 0 0 0 0 0.2040 4.3646 0.5578 C 0 0 0 0 0 0 1.3062 3.6084 0.1158 C 0 0 0 0 0 0 1.2223 2.1993 -0.0276 C 0 0 0 0 0 0 2.3482 1.3314 -0.4896 C 0 0 0 0 0 0 2.2012 0.0418 -0.4532 N 0 0 0 0 0 0 3.7291 1.8559 -1.0710 C 0 0 0 0 0 0 3.8472 3.0797 -1.3010 O 0 0 0 0 0 0 1.5428 -6.7724 -2.0455 H 0 0 0 0 0 0 3.0300 -6.6682 -1.0722 H 0 0 0 0 0 0 1.9267 -8.0241 -0.8697 H 0 0 0 0 0 0 0.1171 -4.7874 1.7384 H 0 0 0 0 0 0 -0.0116 -2.3266 1.7922 H 0 0 0 0 0 0 2.2267 -2.1404 -1.8959 H 0 0 0 0 0 0 2.3637 -4.5726 -1.9498 H 0 0 0 0 0 0 -2.0328 1.8387 1.0186 H 0 0 0 0 0 0 -1.8531 4.3060 1.2142 H 0 0 0 0 0 0 0.2970 5.4365 0.6496 H 0 0 0 0 0 0 2.2168 4.1420 -0.1051 H 0 0 0 0 0 0 4.6125 0.9946 -1.2910 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862157 > 77.4299 > 0.000154618 > 1 > ZINC03862157-458 $$$$ ZINC03862159 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5668 8.5653 1.1389 C 0 0 0 0 0 0 0.7360 7.8357 -0.0671 O 0 0 0 0 0 0 0.7976 6.4608 0.0117 C 0 0 0 0 0 0 0.7380 5.7297 1.2232 C 0 0 0 0 0 0 0.8189 4.3248 1.2086 C 0 0 0 0 0 0 0.9651 3.6269 -0.0080 C 0 0 0 0 0 0 0.9740 4.3466 -1.2318 C 0 0 0 0 0 0 0.9170 5.7544 -1.2019 C 0 0 0 0 0 0 1.0365 3.7356 -2.4621 O 0 0 0 0 0 0 -0.0553 2.8718 -2.7583 C 0 0 0 0 0 0 1.0670 2.2126 0.0316 N 0 0 0 0 0 0 2.2528 1.6277 -0.2928 C 0 0 0 0 0 0 3.2973 2.2487 -0.5170 O 0 0 0 0 0 0 2.2403 0.1247 -0.3514 C 0 0 0 0 0 0 3.3826 -0.5711 -0.8109 C 0 0 0 0 0 0 3.3758 -1.9741 -0.8997 C 0 0 0 0 0 0 2.2206 -2.6858 -0.5359 C 0 0 0 0 0 0 1.0818 -1.9979 -0.0753 C 0 0 0 0 0 0 1.0733 -0.5841 0.0426 C 0 0 0 0 0 0 -0.0994 0.2137 0.5207 C 0 0 0 0 0 0 -0.0386 1.5102 0.4747 N 0 0 0 0 0 0 -1.4343 -0.3976 1.1210 C 0 0 0 0 0 0 -1.4483 -1.6142 1.4108 O 0 0 0 0 0 0 -0.3630 8.2947 1.6412 H 0 0 0 0 0 0 1.4049 8.4094 1.8194 H 0 0 0 0 0 0 0.5206 9.6302 0.9115 H 0 0 0 0 0 0 0.6325 6.2175 2.1792 H 0 0 0 0 0 0 0.7731 3.7718 2.1357 H 0 0 0 0 0 0 0.9447 6.3008 -2.1321 H 0 0 0 0 0 0 0.1921 1.8358 -2.5272 H 0 0 0 0 0 0 -0.9642 3.1399 -2.2158 H 0 0 0 0 0 0 -0.2783 2.9239 -3.8235 H 0 0 0 0 0 0 4.2667 -0.0222 -1.1030 H 0 0 0 0 0 0 4.2502 -2.5007 -1.2527 H 0 0 0 0 0 0 2.1983 -3.7631 -0.6077 H 0 0 0 0 0 0 0.2157 -2.5875 0.1803 H 0 0 0 0 0 0 -2.3918 0.3936 1.2861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862159 > 81.993 > 7.18032e-05 > 1 > ZINC03862159-459 $$$$ ZINC03862160 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0986 5.8587 0.8094 C 0 0 0 0 0 0 -0.1026 4.6577 1.5465 O 0 0 0 0 0 0 -0.1447 3.5109 0.7893 C 0 0 0 0 0 0 -1.3271 2.7450 0.8332 C 0 0 0 0 0 0 -1.4612 1.5837 0.0478 C 0 0 0 0 0 0 -0.4074 1.1783 -0.7923 C 0 0 0 0 0 0 0.7870 1.9224 -0.8272 C 0 0 0 0 0 0 0.9379 3.0712 -0.0204 C 0 0 0 0 0 0 2.1696 3.7729 -0.0669 N 0 0 0 0 0 0 2.9975 3.7192 1.0122 C 0 0 0 0 0 0 2.8021 3.0109 2.0058 O 0 0 0 0 0 0 4.2244 4.5862 0.9333 C 0 0 0 0 0 0 5.0829 4.6937 2.0521 C 0 0 0 0 0 0 6.2171 5.5229 2.0044 C 0 0 0 0 0 0 6.4916 6.2547 0.8373 C 0 0 0 0 0 0 5.6415 6.1492 -0.2800 C 0 0 0 0 0 0 4.5030 5.3027 -0.2619 C 0 0 0 0 0 0 3.5545 5.1429 -1.4088 C 0 0 0 0 0 0 2.4840 4.4258 -1.2447 N 0 0 0 0 0 0 3.7576 5.7666 -2.8531 C 0 0 0 0 0 0 4.8779 6.2446 -3.1375 O 0 0 0 0 0 0 -0.2288 5.7772 -0.2292 H 0 0 0 0 0 0 -0.4682 6.6660 1.2722 H 0 0 0 0 0 0 1.1487 6.1506 0.8189 H 0 0 0 0 0 0 -2.1428 3.0670 1.4624 H 0 0 0 0 0 0 -2.3773 1.0131 0.0803 H 0 0 0 0 0 0 -0.5100 0.2982 -1.4097 H 0 0 0 0 0 0 1.5988 1.6136 -1.4702 H 0 0 0 0 0 0 4.8643 4.1403 2.9543 H 0 0 0 0 0 0 6.8687 5.6025 2.8620 H 0 0 0 0 0 0 7.3544 6.9024 0.7897 H 0 0 0 0 0 0 5.8880 6.7400 -1.1478 H 0 0 0 0 0 0 2.7749 5.7227 -3.6293 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862160 > 81.8957 > 0.000132854 > 1 > ZINC03862160-460 $$$$ ZINC03862167 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5223 1.3625 -0.0132 C 0 0 0 0 0 0 1.3451 2.1289 0.0031 C 0 0 0 0 0 0 0.0947 1.4866 0.0095 C 0 0 0 0 0 0 0.0081 0.0750 -0.0000 C 0 0 0 0 0 0 1.2019 -0.7196 -0.0161 C 0 0 0 0 0 0 2.4451 -0.0431 -0.0226 C 0 0 0 0 0 0 1.2184 -2.2412 -0.0264 C 0 0 0 0 0 0 0.1430 -2.8863 -0.0146 O 0 0 0 0 0 0 -1.2931 -0.4971 0.0063 N 0 0 0 0 0 0 -1.9454 -0.8937 -1.1035 C 0 0 0 0 0 0 -1.6953 -0.6040 -2.2770 O 0 0 0 0 0 0 -3.2445 -1.5763 -0.6967 C 0 0 1 0 0 0 -3.9964 -0.7853 -0.7112 H 0 0 0 0 0 0 -3.8120 -2.7839 -1.4568 C 0 0 0 0 0 0 -4.9487 -3.3866 -0.6227 C 0 0 0 0 0 0 -5.1540 -3.0859 0.6825 C 0 0 0 0 0 0 -4.2679 -2.1450 1.5033 C 0 0 0 0 0 0 -2.9501 -1.9711 0.7365 C 0 0 2 0 0 0 -2.4182 -2.9260 0.7512 H 0 0 0 0 0 0 -1.9023 -0.9407 1.1222 C 0 0 0 0 0 0 -1.7776 -0.5094 2.2724 O 0 0 0 0 0 0 -6.4240 -3.7880 1.6160 Cl 0 0 0 0 0 0 3.4878 1.8449 -0.0185 H 0 0 0 0 0 0 1.4001 3.2066 0.0108 H 0 0 0 0 0 0 -0.8059 2.0817 0.0228 H 0 0 0 0 0 0 3.3559 -0.6248 -0.0351 H 0 0 0 0 0 0 -4.1873 -2.4720 -2.4316 H 0 0 0 0 0 0 -3.0385 -3.5350 -1.6281 H 0 0 0 0 0 0 -5.5934 -4.0972 -1.1187 H 0 0 0 0 0 0 -4.7709 -1.1885 1.6467 H 0 0 0 0 0 0 -4.0755 -2.5686 2.4897 H 0 0 0 0 0 0 2.3231 -2.8287 -0.0419 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 32 -1 M END > ZINC03862167 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > 48.9565 > 6.88072e-05 > 1 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > ZINC03862167-461 $$$$ ZINC03862168 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5242 1.3581 -0.0142 C 0 0 0 0 0 0 1.3486 2.1270 0.0000 C 0 0 0 0 0 0 0.0969 1.4872 0.0096 C 0 0 0 0 0 0 0.0074 0.0758 0.0050 C 0 0 0 0 0 0 1.1995 -0.7213 -0.0101 C 0 0 0 0 0 0 2.4441 -0.0474 -0.0191 C 0 0 0 0 0 0 1.2129 -2.2430 -0.0171 C 0 0 0 0 0 0 0.1360 -2.8857 -0.0161 O 0 0 0 0 0 0 -1.2949 -0.4936 0.0164 N 0 0 0 0 0 0 -1.9274 -0.9014 1.1337 C 0 0 0 0 0 0 -1.6549 -0.6254 2.3055 O 0 0 0 0 0 0 -3.2353 -1.5768 0.7435 C 0 0 2 0 0 0 -3.9851 -0.7845 0.7808 H 0 0 0 0 0 0 -3.7913 -2.7917 1.5004 C 0 0 0 0 0 0 -4.9446 -3.3827 0.6809 C 0 0 0 0 0 0 -5.1734 -3.0670 -0.6168 C 0 0 0 0 0 0 -4.3007 -2.1187 -1.4432 C 0 0 0 0 0 0 -2.9685 -1.9560 -0.6992 C 0 0 1 0 0 0 -2.4390 -2.9117 -0.7345 H 0 0 0 0 0 0 -1.9258 -0.9235 -1.0928 C 0 0 0 0 0 0 -1.8215 -0.4795 -2.2402 O 0 0 0 0 0 0 -6.4621 -3.7560 -1.5342 Cl 0 0 0 0 0 0 3.4908 1.8384 -0.0215 H 0 0 0 0 0 0 1.4058 3.2046 0.0034 H 0 0 0 0 0 0 -0.8025 2.0843 0.0197 H 0 0 0 0 0 0 3.3538 -0.6311 -0.0301 H 0 0 0 0 0 0 -3.0164 -3.5462 1.6490 H 0 0 0 0 0 0 -4.1477 -2.4900 2.4855 H 0 0 0 0 0 0 -5.5815 -4.0975 1.1809 H 0 0 0 0 0 0 -4.8042 -1.1596 -1.5666 H 0 0 0 0 0 0 -4.1276 -2.5315 -2.4377 H 0 0 0 0 0 0 2.3164 -2.8328 -0.0288 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 32 -1 M END > ZINC03862168 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 48.9565 > 0.000124074 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03862168-462 $$$$ ZINC03862169 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3694 1.7725 0.2142 C 0 0 0 0 0 0 -0.1979 1.0506 0.4980 C 0 0 0 0 0 0 1.0466 1.7039 0.4766 C 0 0 0 0 0 0 1.1319 3.0822 0.1720 C 0 0 0 0 0 0 -0.0558 3.8320 -0.1188 C 0 0 0 0 0 0 -1.2928 3.1451 -0.0895 C 0 0 0 0 0 0 -0.0712 5.3169 -0.4558 C 0 0 0 0 0 0 0.9986 5.9720 -0.4872 O 0 0 0 0 0 0 2.4248 3.6734 0.1685 N 0 0 0 0 0 0 3.1446 3.8638 -0.9432 C 0 0 0 0 0 0 3.0440 3.2285 -1.9985 O 0 0 0 0 0 0 4.2764 4.8695 -0.7115 C 0 0 2 0 0 0 4.0373 5.7386 -1.3259 H 0 0 0 0 0 0 5.6653 4.2993 -1.1234 C 0 0 0 0 0 0 6.2903 3.4511 -0.0334 C 0 0 0 0 0 0 6.1428 3.7840 1.2548 C 0 0 0 0 0 0 5.3594 5.0068 1.6820 C 0 0 0 0 0 0 4.1064 5.2241 0.7924 C 0 0 2 0 0 0 3.7589 6.2534 0.8914 H 0 0 0 0 0 0 2.9303 4.3408 1.2121 C 0 0 0 0 0 0 2.6167 4.1924 2.3979 O 0 0 0 0 0 0 6.8160 2.8838 2.5637 Cl 0 0 0 0 0 0 -2.3301 1.2809 0.2279 H 0 0 0 0 0 0 -0.2526 -0.0015 0.7319 H 0 0 0 0 0 0 1.9436 1.1444 0.6958 H 0 0 0 0 0 0 -2.1992 3.6927 -0.3059 H 0 0 0 0 0 0 5.5836 3.7039 -2.0342 H 0 0 0 0 0 0 6.3486 5.1157 -1.3568 H 0 0 0 0 0 0 6.8736 2.5897 -0.3251 H 0 0 0 0 0 0 6.0159 5.8725 1.5986 H 0 0 0 0 0 0 5.0852 4.9324 2.7357 H 0 0 0 0 0 0 -1.1695 5.8649 -0.6988 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 32 -1 M END > ZINC03862169 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 42.767 > 0.000103446 > 1 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > ZINC03862169-463 $$$$ ZINC03862178 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.0679 -3.5884 -0.1731 C 0 0 0 0 0 0 -4.6314 -3.5360 -0.0259 N 0 0 0 0 0 0 -3.7515 -4.5831 0.1953 C 0 0 0 0 0 0 -2.5211 -4.0118 0.2566 C 0 0 0 0 0 0 -2.7219 -2.6210 0.0650 C 0 0 0 0 0 0 -4.0104 -2.3293 -0.1060 N 0 0 0 0 0 0 -1.6252 -1.7385 0.0835 N 0 0 0 0 0 0 -1.5306 -0.4471 -0.2564 C 0 0 0 0 0 0 -2.4688 0.2643 -0.6197 O 0 0 0 0 0 0 -0.1290 0.1004 -0.1589 C 0 0 0 0 0 0 0.9530 -0.7008 -0.6031 C 0 0 0 0 0 0 2.2769 -0.2262 -0.5521 C 0 0 0 0 0 0 2.5401 1.0639 -0.0606 C 0 0 0 0 0 0 1.4770 1.8710 0.3839 C 0 0 0 0 0 0 0.1472 1.4028 0.3419 C 0 0 0 0 0 0 -1.0788 2.4612 0.9550 Cl 0 0 0 0 0 0 -1.2278 -4.7308 0.4729 C 0 0 0 0 0 0 -0.1740 -4.0508 0.4903 O 0 0 0 0 0 0 -6.5363 -2.9905 0.6087 H 0 0 0 0 0 0 -6.3491 -3.1888 -1.1475 H 0 0 0 0 0 0 -6.4150 -4.6184 -0.0939 H 0 0 0 0 0 0 -4.0408 -5.6183 0.2889 H 0 0 0 0 0 0 -0.7643 -2.2348 0.3173 H 0 0 0 0 0 0 0.7747 -1.6989 -0.9841 H 0 0 0 0 0 0 3.0857 -0.8597 -0.8876 H 0 0 0 0 0 0 3.5550 1.4301 -0.0174 H 0 0 0 0 0 0 1.6791 2.8583 0.7709 H 0 0 0 0 0 0 -1.2577 -5.9711 0.6216 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03862178 > -4.54392 > 7.26748e-05 > 1 > ZINC03862178-464 $$$$ ZINC03862180 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.5392 -5.1964 -0.7399 C 0 0 0 0 0 0 -4.3776 -4.2428 -0.7401 C 0 0 0 0 0 0 -3.0785 -4.6767 -0.6994 C 0 0 0 0 0 0 -1.9508 -3.3604 -0.7612 S 0 0 0 0 0 0 -3.2342 -2.1821 -0.7938 C 0 0 0 0 0 0 -4.4728 -2.8057 -0.8008 C 0 0 0 0 0 0 -5.7534 -2.0924 -0.8982 C 0 0 0 0 0 0 -6.1035 -1.4701 -1.9046 O 0 0 0 0 0 0 -6.6859 -2.2524 0.2611 C 0 0 0 0 0 0 -6.2070 -2.5191 1.5663 C 0 0 0 0 0 0 -7.1050 -2.6744 2.6404 C 0 0 0 0 0 0 -8.4911 -2.5613 2.4226 C 0 0 0 0 0 0 -8.9785 -2.2846 1.1312 C 0 0 0 0 0 0 -8.0797 -2.1273 0.0574 C 0 0 0 0 0 0 -2.8864 -0.8715 -0.8353 N 0 0 0 0 0 0 -3.2721 0.0928 0.0127 C 0 0 0 0 0 0 -4.1567 -0.0820 0.8520 O 0 0 0 0 0 0 -2.6258 1.3841 -0.1900 C 0 0 0 0 0 0 -1.3579 1.6003 -0.6127 C 0 0 0 0 0 0 -0.2466 0.5918 -0.9672 C 0 0 0 0 0 0 -0.5301 -0.2009 -1.8907 O 0 0 0 0 0 0 -6.0725 -5.1686 0.2107 H 0 0 0 0 0 0 -6.2528 -4.9547 -1.5281 H 0 0 0 0 0 0 -5.2167 -6.2249 -0.9025 H 0 0 0 0 0 0 -2.6990 -5.6859 -0.6564 H 0 0 0 0 0 0 -5.1432 -2.5837 1.7532 H 0 0 0 0 0 0 -6.7241 -2.8676 3.6326 H 0 0 0 0 0 0 -9.1781 -2.6737 3.2484 H 0 0 0 0 0 0 -10.0407 -2.1850 0.9633 H 0 0 0 0 0 0 -8.4605 -1.9076 -0.9303 H 0 0 0 0 0 0 -2.0321 -0.6373 -1.3669 H 0 0 0 0 0 0 -3.2262 2.2527 0.0254 H 0 0 0 0 0 0 -1.0527 2.6288 -0.7103 H 0 0 0 0 0 0 0.7893 0.6532 -0.2784 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862180 > -4.6141 > 7.34176e-05 > 1 > ZINC03862180-465 $$$$ ZINC03862207 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.9624 6.5381 1.5885 C 0 0 0 0 0 0 4.5125 6.4277 1.6796 N 0 0 0 0 0 0 3.7730 7.5844 2.1669 C 0 0 0 0 0 0 3.8469 5.5268 0.8291 C 0 0 0 0 0 0 2.6820 4.8227 1.0445 C 0 0 0 0 0 0 2.2962 3.9783 -0.0613 C 0 0 0 0 0 0 3.2138 4.0362 -1.0903 C 0 0 0 0 0 0 4.5259 5.1281 -0.7249 S 0 0 0 0 0 0 3.2917 3.3651 -2.4083 C 0 0 0 0 0 0 2.3945 2.5582 -2.7289 O 0 0 0 0 0 0 1.0698 3.1642 -0.0221 C 0 0 0 0 0 0 1.1560 1.7577 0.0332 C 0 0 0 0 0 0 -0.0119 0.9726 0.0940 C 0 0 0 0 0 0 -1.2771 1.5912 0.0999 C 0 0 0 0 0 0 -1.3720 2.9947 0.0331 C 0 0 0 0 0 0 -0.2025 3.7775 -0.0326 C 0 0 0 0 0 0 1.8893 4.8637 2.2334 C 0 0 0 0 0 0 1.2457 4.9196 3.1979 N 0 0 0 0 0 0 6.2513 7.1268 0.7167 H 0 0 0 0 0 0 6.3707 7.0189 2.4778 H 0 0 0 0 0 0 6.4223 5.5522 1.5035 H 0 0 0 0 0 0 3.3521 7.3770 3.1515 H 0 0 0 0 0 0 4.4177 8.4598 2.2524 H 0 0 0 0 0 0 2.9540 7.8404 1.4928 H 0 0 0 0 0 0 2.1264 1.2838 -0.0050 H 0 0 0 0 0 0 0.0691 -0.1035 0.1167 H 0 0 0 0 0 0 -2.1720 0.9885 0.1367 H 0 0 0 0 0 0 -2.3400 3.4723 0.0210 H 0 0 0 0 0 0 -0.2786 4.8526 -0.0961 H 0 0 0 0 0 0 4.2551 3.6157 -3.1658 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 M CHG 1 30 -1 M END > ZINC03862207 > 21.9024 > 6.08676e-05 > 1 > ZINC03862207-466 $$$$ ZINC03862212 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.0003 5.7970 0.7639 C 0 0 0 0 0 0 2.6371 4.5935 1.4016 C 0 0 0 0 0 0 2.7781 3.3625 0.7305 C 0 0 0 0 0 0 3.2913 3.3468 -0.5867 C 0 0 0 0 0 0 3.6534 4.5517 -1.2207 C 0 0 0 0 0 0 3.5142 5.7867 -0.5513 C 0 0 0 0 0 0 3.9129 7.0711 -1.2279 C 0 0 0 0 0 0 3.7791 8.1462 -0.6016 O 0 0 0 0 0 0 2.4516 2.2045 1.3931 O 0 0 0 0 0 0 1.6367 1.3064 0.7546 C 0 0 0 0 0 0 2.1378 0.1192 0.1691 C 0 0 0 0 0 0 3.4630 -0.4631 0.0490 C 0 0 0 0 0 0 3.4194 -1.6557 -0.6361 C 0 0 0 0 0 0 1.8289 -2.1270 -1.1629 S 0 0 0 0 0 0 1.1327 -0.6852 -0.4424 C 0 0 0 0 0 0 -0.2018 -0.4148 -0.4874 N 0 0 0 0 0 0 -0.4994 0.7314 0.1193 C 0 0 0 0 0 0 0.3156 1.5788 0.7357 N 0 0 0 0 0 0 4.6129 -2.5063 -0.9276 C 0 0 0 0 0 0 5.9319 -1.7387 -0.7250 C 0 0 0 0 0 0 5.9041 -0.8935 0.5634 C 0 0 0 0 0 0 4.7488 0.1271 0.5646 C 0 0 0 0 0 0 2.8936 6.7429 1.2757 H 0 0 0 0 0 0 2.2508 4.6189 2.4089 H 0 0 0 0 0 0 3.4177 2.4184 -1.1217 H 0 0 0 0 0 0 4.0475 4.5451 -2.2271 H 0 0 0 0 0 0 -1.5450 1.0025 0.1225 H 0 0 0 0 0 0 4.5607 -2.8941 -1.9455 H 0 0 0 0 0 0 4.5941 -3.3728 -0.2661 H 0 0 0 0 0 0 6.0864 -1.0682 -1.5716 H 0 0 0 0 0 0 6.7753 -2.4295 -0.7202 H 0 0 0 0 0 0 6.8547 -0.3795 0.7105 H 0 0 0 0 0 0 5.7838 -1.5646 1.4147 H 0 0 0 0 0 0 5.0321 0.9754 -0.0596 H 0 0 0 0 0 0 4.6163 0.5291 1.5699 H 0 0 0 0 0 0 4.3694 7.0182 -2.3921 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862212 > -18.7629 > 0.000132956 > 1 > ZINC03862212-467 $$$$ ZINC03862213 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.4255 0.1208 -0.1379 C 0 0 0 0 0 0 3.7628 1.3811 -0.1325 C 0 0 0 0 0 0 2.4193 1.1215 -0.0859 C 0 0 0 0 0 0 2.2129 -0.2280 -0.0620 O 0 0 0 0 0 0 3.4362 -0.8203 -0.0940 C 0 0 0 0 0 0 1.2647 2.0439 -0.0604 C 0 0 0 0 0 0 1.4569 3.2625 -0.0822 O 0 0 0 0 0 0 0.0653 1.4467 -0.0139 N 0 0 0 0 0 0 -1.1914 1.9632 0.0207 C 0 0 0 0 0 0 -2.3571 1.2125 0.0657 C 0 0 0 0 0 0 -3.5425 2.0330 0.1072 C 0 0 0 0 0 0 -3.2610 3.3755 0.0713 C 0 0 0 0 0 0 -1.5554 3.6778 0.0017 S 0 0 0 0 0 0 -4.2631 4.4805 0.0758 C 0 0 0 0 0 0 -5.6636 3.9718 -0.3030 C 0 0 0 0 0 0 -5.9954 2.6622 0.4362 C 0 0 0 0 0 0 -4.9698 1.5428 0.1527 C 0 0 0 0 0 0 -2.3561 -0.3011 0.0617 C 0 0 0 0 0 0 -3.4342 -0.9356 0.0426 O 0 0 0 0 0 0 5.4872 -0.0726 -0.1698 H 0 0 0 0 0 0 4.1983 2.3690 -0.1592 H 0 0 0 0 0 0 3.4160 -1.9006 -0.0797 H 0 0 0 0 0 0 0.0549 0.4219 0.0014 H 0 0 0 0 0 0 -4.2913 4.9222 1.0721 H 0 0 0 0 0 0 -3.9534 5.2718 -0.6072 H 0 0 0 0 0 0 -6.4132 4.7363 -0.0995 H 0 0 0 0 0 0 -5.6949 3.7801 -1.3764 H 0 0 0 0 0 0 -5.9946 2.8662 1.5075 H 0 0 0 0 0 0 -6.9995 2.3165 0.1907 H 0 0 0 0 0 0 -5.0820 0.7648 0.9087 H 0 0 0 0 0 0 -5.2069 1.0646 -0.7982 H 0 0 0 0 0 0 -1.2609 -0.9146 0.0703 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862213 > 23.1903 > 4.19686e-05 > 1 > ZINC03862213-468 $$$$ ZINC03862216 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.6984 1.2424 -0.4057 C 0 0 0 0 0 0 1.3773 1.7946 0.0769 C 0 0 0 0 0 0 0.1621 1.1502 -0.1922 C 0 0 0 0 0 0 -0.9984 1.7884 0.2819 C 0 0 0 0 0 0 -0.9284 2.9351 0.9729 N 0 0 0 0 0 0 0.2728 3.4840 1.0918 C 0 0 0 0 0 0 1.4388 2.9291 0.7771 N 0 0 0 0 0 0 0.3457 5.0053 1.9995 S 0 0 0 0 0 0 1.4614 5.9179 0.8862 C 0 0 0 0 0 0 1.1972 5.8535 -0.6192 C 0 0 0 0 0 0 0.0538 5.5276 -1.0068 O 0 0 0 0 0 0 -2.3529 1.2335 0.0707 C 0 0 0 0 0 0 -2.5696 -0.1627 0.0121 C 0 0 0 0 0 0 -3.8592 -0.6908 -0.2006 C 0 0 0 0 0 0 -4.9562 0.1761 -0.3616 C 0 0 0 0 0 0 -4.7593 1.5684 -0.3082 C 0 0 0 0 0 0 -3.4673 2.0881 -0.0939 C 0 0 0 0 0 0 2.5586 0.3468 -1.0096 H 0 0 0 0 0 0 3.2075 1.9914 -1.0137 H 0 0 0 0 0 0 3.3360 0.9978 0.4432 H 0 0 0 0 0 0 0.1151 0.2429 -0.7712 H 0 0 0 0 0 0 1.4653 6.9651 1.1804 H 0 0 0 0 0 0 2.4696 5.5401 1.0509 H 0 0 0 0 0 0 -1.7350 -0.8346 0.1426 H 0 0 0 0 0 0 -4.0049 -1.7602 -0.2390 H 0 0 0 0 0 0 -5.9460 -0.2237 -0.5259 H 0 0 0 0 0 0 -5.5930 2.2438 -0.4324 H 0 0 0 0 0 0 -3.3143 3.1590 -0.0583 H 0 0 0 0 0 0 2.1509 6.1579 -1.3680 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862216 > -128.153 > 0.000142526 > 1 > ZINC03862216-469 $$$$ ZINC03862229 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.6703 1.6213 -1.0455 C 0 0 0 0 0 0 -0.7945 1.3817 0.3343 C 0 0 0 0 0 0 -0.1463 2.2286 1.2514 C 0 0 0 0 0 0 0.6206 3.3122 0.7833 C 0 0 0 0 0 0 0.7662 3.5854 -0.6145 C 0 0 0 0 0 0 0.1011 2.7066 -1.5033 C 0 0 0 0 0 0 1.5988 4.7425 -0.8559 C 0 0 0 0 0 0 2.0326 5.3295 0.3110 C 0 0 0 0 0 0 1.5154 4.4809 1.7440 S 0 0 0 0 0 0 2.8988 6.5035 0.5606 C 0 0 0 0 0 0 3.9156 6.3391 1.2392 O 0 0 0 0 0 0 2.5488 7.7095 0.0443 N 0 0 0 0 0 0 1.1958 8.0507 -0.4376 C 0 0 0 0 0 0 1.2344 8.8211 -1.7681 C 0 0 0 0 0 0 2.1316 10.0686 -1.6740 C 0 0 0 0 0 0 3.5279 9.6621 -1.1659 C 0 0 0 0 0 0 3.4508 8.8705 0.1522 C 0 0 0 0 0 0 2.2015 10.8153 -3.0199 C 0 0 0 0 0 0 3.2696 11.3985 -3.3065 O 0 0 0 0 0 0 1.9479 5.2203 -2.4526 Cl 0 0 0 0 0 0 -1.1662 0.9739 -1.7554 H 0 0 0 0 0 0 -1.3861 0.5484 0.6878 H 0 0 0 0 0 0 -0.2311 2.0544 2.3138 H 0 0 0 0 0 0 0.1950 2.8911 -2.5634 H 0 0 0 0 0 0 0.5380 7.1919 -0.5542 H 0 0 0 0 0 0 0.7223 8.6762 0.3198 H 0 0 0 0 0 0 0.2227 9.1128 -2.0538 H 0 0 0 0 0 0 1.5980 8.1744 -2.5678 H 0 0 0 0 0 0 1.6897 10.7677 -0.9648 H 0 0 0 0 0 0 4.1447 10.5512 -1.0267 H 0 0 0 0 0 0 4.0291 9.0648 -1.9292 H 0 0 0 0 0 0 3.0859 9.5181 0.9498 H 0 0 0 0 0 0 4.4651 8.5833 0.4339 H 0 0 0 0 0 0 1.1714 10.8150 -3.7284 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862229 > 21.5604 > 0.000135514 > 1 > ZINC03862229-470 $$$$ ZINC03862233 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4789 0.3983 0.3166 C 0 0 0 0 0 0 0.0793 0.3011 -0.9730 C 0 0 0 0 0 0 1.3754 0.7922 -1.2179 C 0 0 0 0 0 0 2.1122 1.3985 -0.1817 C 0 0 0 0 0 0 1.5557 1.4884 1.1103 C 0 0 0 0 0 0 0.2612 0.9900 1.3596 C 0 0 0 0 0 0 3.4536 1.9053 -0.4400 C 0 0 0 0 0 0 4.6251 1.3087 -0.0428 C 0 0 0 0 0 0 6.0659 2.1412 -0.5313 S 0 0 0 0 0 0 5.1081 3.3852 -1.3184 C 0 0 0 0 0 0 3.7088 3.1347 -1.1887 C 0 0 0 0 0 0 2.9178 4.1357 -1.8180 C 0 0 0 0 0 0 3.4784 5.2262 -2.3841 N 0 0 0 0 0 0 4.7998 5.2834 -2.4445 C 0 0 0 0 0 0 5.6990 4.4534 -1.9253 N 0 0 0 0 0 0 1.1569 4.1576 -1.8154 S 0 0 0 0 0 0 0.7606 3.9026 -3.5719 C 0 0 0 0 0 0 1.3528 2.6768 -4.2675 C 0 0 0 0 0 0 2.5637 2.4215 -4.0836 O 0 0 0 0 0 0 -1.4766 0.0280 0.4987 H 0 0 0 0 0 0 -0.4821 -0.1339 -1.7873 H 0 0 0 0 0 0 1.7956 0.7278 -2.2136 H 0 0 0 0 0 0 2.1192 1.9520 1.9059 H 0 0 0 0 0 0 -0.1671 1.0717 2.3469 H 0 0 0 0 0 0 4.7124 0.3831 0.5038 H 0 0 0 0 0 0 5.2030 6.1565 -2.9358 H 0 0 0 0 0 0 -0.3230 3.8706 -3.6742 H 0 0 0 0 0 0 1.1023 4.7771 -4.1232 H 0 0 0 0 0 0 0.5777 2.0006 -4.9770 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862233 > -56.0021 > 0.000184805 > 1 > ZINC03862233-471 $$$$ ZINC03862235 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.3809 4.3297 -3.6639 C 0 0 0 0 0 0 1.1421 4.2125 -3.4635 C 0 0 2 0 0 0 1.6140 5.0448 -3.9848 H 0 0 0 0 0 0 1.7079 2.9495 -4.1424 C 0 0 0 0 0 0 2.9510 2.8129 -4.1543 O 0 0 0 0 0 0 1.5505 4.4354 -1.7040 S 0 0 0 0 0 0 3.2993 4.2178 -1.6756 C 0 0 0 0 0 0 3.9558 3.0800 -1.1306 C 0 0 0 0 0 0 3.5433 1.8348 -0.4868 C 0 0 0 0 0 0 4.6271 1.0605 -0.1529 C 0 0 0 0 0 0 6.1648 1.7470 -0.5691 S 0 0 0 0 0 0 5.3765 3.1677 -1.2362 C 0 0 0 0 0 0 6.0998 4.2066 -1.7424 N 0 0 0 0 0 0 5.3136 5.1820 -2.1871 C 0 0 0 0 0 0 3.9939 5.2805 -2.1357 N 0 0 0 0 0 0 2.1466 1.4913 -0.2567 C 0 0 0 0 0 0 1.3656 0.9734 -1.3077 C 0 0 0 0 0 0 0.0122 0.6526 -1.0939 C 0 0 0 0 0 0 -0.5609 0.8288 0.1807 C 0 0 0 0 0 0 0.2223 1.3302 1.2395 C 0 0 0 0 0 0 1.5747 1.6610 1.0204 C 0 0 0 0 0 0 -0.7539 5.2836 -3.2953 H 0 0 0 0 0 0 -0.6438 4.2496 -4.7191 H 0 0 0 0 0 0 -0.8989 3.5305 -3.1331 H 0 0 0 0 0 0 4.5933 0.0870 0.3101 H 0 0 0 0 0 0 5.8256 6.0406 -2.5956 H 0 0 0 0 0 0 1.7955 0.8512 -2.2939 H 0 0 0 0 0 0 -0.5789 0.2900 -1.9226 H 0 0 0 0 0 0 -1.6018 0.5901 0.3385 H 0 0 0 0 0 0 -0.2165 1.4738 2.2151 H 0 0 0 0 0 0 2.1719 2.0589 1.8268 H 0 0 0 0 0 0 0.9041 2.1204 -4.6246 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862235 > 2_R_6_4_1_3 > -52.402 > 6.11922e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03862235-472 $$$$ ZINC03862236 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.6847 1.5652 3.7094 C 0 0 0 0 0 0 -7.7886 2.6471 4.2437 C 0 0 0 0 0 0 -7.8271 3.1076 5.5407 C 0 0 0 0 0 0 -6.6431 4.3620 5.8185 S 0 0 0 0 0 0 -6.0860 4.2698 4.1746 C 0 0 0 0 0 0 -6.7871 3.3255 3.4723 C 0 0 0 0 0 0 -6.4158 3.1470 2.0362 C 0 0 0 0 0 0 -6.9991 2.3421 1.3059 O 0 0 0 0 0 0 -5.4151 3.9613 1.6068 N 0 0 0 0 0 0 -4.7567 4.8670 2.4734 C 0 0 0 0 0 0 -5.0622 5.0728 3.7244 N 0 0 0 0 0 0 -4.9322 3.9329 0.2178 C 0 0 0 0 0 0 -3.5603 3.2953 0.0649 C 0 0 0 0 0 0 -3.2992 2.0135 0.5955 C 0 0 0 0 0 0 -2.0168 1.4431 0.4676 C 0 0 0 0 0 0 -0.9817 2.1403 -0.1927 C 0 0 0 0 0 0 -1.2527 3.4169 -0.7305 C 0 0 0 0 0 0 -2.5327 3.9917 -0.6057 C 0 0 0 0 0 0 0.3898 1.5331 -0.3230 C 0 0 0 0 0 0 0.5940 0.3990 0.1655 O 0 0 0 0 0 0 -8.7197 2.6619 6.6518 C 0 0 0 0 0 0 -8.0999 0.7285 3.3262 H 0 0 0 0 0 0 -9.3590 1.1681 4.4669 H 0 0 0 0 0 0 -9.2987 1.9359 2.8884 H 0 0 0 0 0 0 -3.9404 5.4121 1.9954 H 0 0 0 0 0 0 -4.9129 4.9505 -0.1758 H 0 0 0 0 0 0 -5.6171 3.3933 -0.4386 H 0 0 0 0 0 0 -4.0738 1.4562 1.1010 H 0 0 0 0 0 0 -1.8089 0.4631 0.8738 H 0 0 0 0 0 0 -0.4596 3.9466 -1.2395 H 0 0 0 0 0 0 -2.7084 4.9700 -1.0266 H 0 0 0 0 0 0 -8.5688 1.6042 6.8678 H 0 0 0 0 0 0 -8.5198 3.2205 7.5664 H 0 0 0 0 0 0 -9.7674 2.8116 6.3910 H 0 0 0 0 0 0 1.2804 2.1854 -0.9132 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862236 > 5.80417 > 0.00010545 > 1 > ZINC03862236-473 $$$$ ZINC03862240 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.0170 0.3731 0.0673 C 0 0 0 0 0 0 0.0278 1.7804 0.0873 C 0 0 0 0 0 0 1.2525 2.4758 0.0680 C 0 0 0 0 0 0 2.4801 1.7785 0.0330 C 0 0 0 0 0 0 2.4561 0.3652 0.0106 C 0 0 0 0 0 0 1.2332 -0.3344 0.0283 C 0 0 0 0 0 0 3.7374 2.5221 0.0036 C 0 0 0 0 0 0 3.9617 3.7479 -0.5766 C 0 0 0 0 0 0 5.3185 4.2020 -0.3654 C 0 0 0 0 0 0 6.0882 3.2803 0.3948 C 0 0 0 0 0 0 5.1395 1.8607 0.8091 S 0 0 0 0 0 0 7.3978 3.4219 0.7502 N 0 0 0 0 0 0 7.9040 4.5757 0.3180 C 0 0 0 0 0 0 7.3316 5.5166 -0.4229 N 0 0 0 0 0 0 6.0290 5.3645 -0.7368 C 0 0 0 0 0 0 5.3365 6.6136 -1.7664 S 0 0 0 0 0 0 5.2295 8.0214 -0.6227 C 0 0 0 0 0 0 4.5817 7.7810 0.7394 C 0 0 0 0 0 0 3.9192 6.7316 0.8952 O 0 0 0 0 0 0 -0.9217 -0.1607 0.0831 H 0 0 0 0 0 0 -0.9002 2.3320 0.1214 H 0 0 0 0 0 0 1.2518 3.5571 0.0953 H 0 0 0 0 0 0 3.3806 -0.1914 -0.0270 H 0 0 0 0 0 0 1.2307 -1.4141 0.0115 H 0 0 0 0 0 0 3.2326 4.3598 -1.0873 H 0 0 0 0 0 0 8.9407 4.7494 0.5659 H 0 0 0 0 0 0 6.2425 8.3781 -0.4404 H 0 0 0 0 0 0 4.6918 8.8309 -1.1125 H 0 0 0 0 0 0 4.7542 8.6634 1.6060 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862240 > -61.783 > 0.000115307 > 1 > ZINC03862240-474 $$$$ ZINC03862243 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3211 0.3871 0.4388 C 0 0 0 0 0 0 -0.3408 1.7909 0.3337 C 0 0 0 0 0 0 0.8685 2.5109 0.2932 C 0 0 0 0 0 0 2.1027 1.8292 0.3374 C 0 0 0 0 0 0 2.1184 0.4247 0.4556 C 0 0 0 0 0 0 0.9089 -0.2958 0.5051 C 0 0 0 0 0 0 3.3593 2.5667 0.2542 C 0 0 0 0 0 0 4.3280 2.6423 1.2258 C 0 0 0 0 0 0 5.7000 3.6220 0.8088 S 0 0 0 0 0 0 5.0047 3.9708 -0.7658 C 0 0 0 0 0 0 3.7411 3.3248 -0.9341 C 0 0 0 0 0 0 3.1456 3.5577 -2.2035 C 0 0 0 0 0 0 3.7701 4.3422 -3.1025 N 0 0 0 0 0 0 4.9416 4.8838 -2.7959 C 0 0 0 0 0 0 5.6430 4.7612 -1.6722 N 0 0 0 0 0 0 1.9667 3.0184 -2.5530 N 0 0 0 0 0 0 1.1329 3.3432 -3.7101 C 0 0 0 0 0 0 -0.2631 2.6977 -3.5953 C 0 0 0 0 0 0 -1.2152 3.0973 -4.7286 C 0 0 0 0 0 0 -0.7625 3.7561 -5.6901 O 0 0 0 0 0 0 -1.2506 -0.1637 0.4553 H 0 0 0 0 0 0 -1.2832 2.3160 0.2658 H 0 0 0 0 0 0 0.8443 3.5876 0.1973 H 0 0 0 0 0 0 3.0596 -0.1044 0.4857 H 0 0 0 0 0 0 0.9237 -1.3733 0.5769 H 0 0 0 0 0 0 4.2979 2.1714 2.1970 H 0 0 0 0 0 0 5.3858 5.5009 -3.5629 H 0 0 0 0 0 0 1.5291 2.4267 -1.8597 H 0 0 0 0 0 0 1.0315 4.4264 -3.7952 H 0 0 0 0 0 0 1.6241 3.0068 -4.6240 H 0 0 0 0 0 0 -0.1839 1.6114 -3.5944 H 0 0 0 0 0 0 -0.7382 2.9878 -2.6589 H 0 0 0 0 0 0 -2.4013 2.7228 -4.6035 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862243 > -32.1805 > 6.56576e-05 > 1 > ZINC03862243-475 $$$$ ZINC03862246 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.6410 6.1762 -2.8781 C 0 0 0 0 0 0 -3.8710 6.0961 -2.1037 N 0 0 0 0 0 0 -4.7746 7.0666 -1.8527 C 0 0 0 0 0 0 -5.8566 6.6192 -1.2006 N 0 0 0 0 0 0 -5.6054 5.2942 -0.9222 N 0 0 0 0 0 0 -4.3997 5.0509 -1.4406 C 0 0 0 0 0 0 -3.6133 3.4807 -1.3185 S 0 0 0 0 0 0 -2.6800 3.8227 0.2035 C 0 0 0 0 0 0 -1.2144 3.9894 -0.1198 C 0 0 0 0 0 0 -0.3031 2.9375 -0.4324 C 0 0 0 0 0 0 0.9058 3.5224 -0.6675 C 0 0 0 0 0 0 0.8148 4.8672 -0.5282 O 0 0 0 0 0 0 -0.4808 5.1533 -0.1938 C 0 0 0 0 0 0 -0.8670 6.5753 0.0004 C 0 0 0 0 0 0 -2.0462 6.8427 0.3214 O 0 0 0 0 0 0 -4.6439 8.4556 -2.2783 C 0 0 0 0 0 0 -3.5389 9.2269 -1.8596 C 0 0 0 0 0 0 -3.4101 10.5657 -2.2767 C 0 0 0 0 0 0 -4.3898 11.1421 -3.1093 C 0 0 0 0 0 0 -5.5013 10.3796 -3.5204 C 0 0 0 0 0 0 -5.6287 9.0392 -3.1033 C 0 0 0 0 0 0 -2.8818 6.3080 -3.9317 H 0 0 0 0 0 0 -2.0403 7.0212 -2.5448 H 0 0 0 0 0 0 -2.0438 5.2734 -2.7597 H 0 0 0 0 0 0 -2.7904 2.9724 0.8747 H 0 0 0 0 0 0 -3.0877 4.6825 0.7346 H 0 0 0 0 0 0 -0.5159 1.8807 -0.4828 H 0 0 0 0 0 0 1.8851 3.1565 -0.9359 H 0 0 0 0 0 0 -2.7913 8.7891 -1.2073 H 0 0 0 0 0 0 -2.5576 11.1424 -1.9480 H 0 0 0 0 0 0 -4.2894 12.1699 -3.4249 H 0 0 0 0 0 0 -6.2574 10.8218 -4.1517 H 0 0 0 0 0 0 -6.4814 8.4509 -3.4096 H 0 0 0 0 0 0 -0.0229 7.4725 -0.2123 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862246 > 11.3517 > 0.000127195 > 1 > ZINC03862246-476 $$$$ ZINC03862252 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3939 3.9406 -1.1902 C 0 0 0 0 0 0 1.3699 3.1751 -0.3963 C 0 0 0 0 0 0 0.1938 3.7210 0.0763 C 0 0 0 0 0 0 -0.8086 2.6052 0.9625 S 0 0 0 0 0 0 0.3526 1.3152 0.7294 C 0 0 0 0 0 0 1.4789 1.7683 -0.0219 C 0 0 0 0 0 0 2.4589 0.7663 -0.2442 C 0 0 0 0 0 0 2.2708 -0.4741 0.2437 N 0 0 0 0 0 0 1.1670 -0.7474 0.9292 C 0 0 0 0 0 0 0.1545 0.0625 1.2245 N 0 0 0 0 0 0 3.5856 1.0385 -0.9277 N 0 0 0 0 0 0 4.7742 0.4394 -1.1441 C 0 0 0 0 0 0 4.8883 -0.9477 -1.3818 C 0 0 0 0 0 0 6.1493 -1.5228 -1.6412 C 0 0 0 0 0 0 7.3128 -0.7235 -1.6726 C 0 0 0 0 0 0 7.1929 0.6624 -1.4357 C 0 0 0 0 0 0 5.9348 1.2406 -1.1763 C 0 0 0 0 0 0 8.6586 -1.3352 -1.9582 C 0 0 0 0 0 0 9.6629 -0.5882 -1.9800 O 0 0 0 0 0 0 -0.2748 5.1288 -0.1001 C 0 0 0 0 0 0 2.5751 3.4708 -2.1579 H 0 0 0 0 0 0 2.0862 4.9664 -1.3915 H 0 0 0 0 0 0 3.3457 3.9930 -0.6602 H 0 0 0 0 0 0 1.0804 -1.7612 1.2918 H 0 0 0 0 0 0 3.6151 2.0182 -1.1501 H 0 0 0 0 0 0 4.0158 -1.5828 -1.3744 H 0 0 0 0 0 0 6.2387 -2.5840 -1.8236 H 0 0 0 0 0 0 8.0831 1.2744 -1.4592 H 0 0 0 0 0 0 5.8822 2.3038 -1.0016 H 0 0 0 0 0 0 -0.3981 5.3663 -1.1568 H 0 0 0 0 0 0 -1.2339 5.2930 0.3917 H 0 0 0 0 0 0 0.4414 5.8316 0.3259 H 0 0 0 0 0 0 8.7274 -2.5670 -2.1681 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862252 > -35.6133 > 0.00011621 > 1 > ZINC03862252-477 $$$$ ZINC03862260 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0759 9.9981 -3.7369 C 0 0 0 0 0 0 -1.0145 9.1825 -2.8242 C 0 0 0 0 0 0 -2.2676 8.7361 -3.5981 C 0 0 0 0 0 0 -0.3104 8.0112 -2.0811 C 0 0 1 0 0 0 -1.0489 7.4605 -1.4980 H 0 0 0 0 0 0 0.4032 7.0009 -2.9903 C 0 0 0 0 0 0 1.6568 6.9946 -2.8899 O 0 0 0 0 0 0 0.7175 8.5298 -1.1992 N 0 0 1 0 0 0 0.7200 8.0189 0.4267 S 0 0 0 0 0 0 -0.6128 8.3165 0.9772 O 0 0 0 0 0 0 1.9165 8.5950 1.0595 O 0 0 0 0 0 0 0.9227 6.2379 0.3449 C 0 0 0 0 0 0 2.1282 5.6945 -0.1363 C 0 0 0 0 0 0 2.2953 4.2965 -0.1871 C 0 0 0 0 0 0 1.2608 3.4454 0.2566 C 0 0 0 0 0 0 1.4226 2.0455 0.2087 C 0 0 0 0 0 0 0.3871 1.1982 0.6497 C 0 0 0 0 0 0 -0.8147 1.7472 1.1380 C 0 0 0 0 0 0 -0.9841 3.1448 1.1854 C 0 0 0 0 0 0 0.0494 3.9978 0.7462 C 0 0 0 0 0 0 -0.1175 5.3973 0.7868 C 0 0 0 0 0 0 0.3027 9.3895 -4.5592 H 0 0 0 0 0 0 -0.5895 10.8572 -4.1663 H 0 0 0 0 0 0 0.7856 10.3711 -3.1828 H 0 0 0 0 0 0 -1.3639 9.8633 -2.0474 H 0 0 0 0 0 0 -2.9491 8.1835 -2.9515 H 0 0 0 0 0 0 -2.8088 9.5898 -4.0041 H 0 0 0 0 0 0 -2.0046 8.0815 -4.4302 H 0 0 0 0 0 0 1.5258 8.0940 -1.6900 H 0 0 0 0 0 0 2.9007 6.3581 -0.4974 H 0 0 0 0 0 0 3.2123 3.8892 -0.5852 H 0 0 0 0 0 0 2.3385 1.6194 -0.1733 H 0 0 0 0 0 0 0.5136 0.1267 0.6054 H 0 0 0 0 0 0 -1.6109 1.0972 1.4691 H 0 0 0 0 0 0 -1.9112 3.5603 1.5522 H 0 0 0 0 0 0 -1.0343 5.8369 1.1490 H 0 0 0 0 0 0 -0.2822 6.2302 -3.6892 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 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 37 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862260 > 4_S_8_6_2_5 > -53.9509 > 0.000105817 > 1 > 4_S_8_6_2_5 > 8_S_9_4_29 > 4_S_8_6_2_5 > 8_S_9_4_29 > ZINC03862260-478 $$$$ ZINC03862264 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.2302 7.2944 -2.6006 C 0 0 0 0 0 0 8.1659 7.3019 -1.3808 C 0 0 0 0 0 0 7.4490 7.0618 -0.0262 C 0 0 2 0 0 0 6.6765 7.8287 0.0490 H 0 0 0 0 0 0 8.3236 7.3449 1.2028 C 0 0 0 0 0 0 7.7340 7.6465 2.2593 O 0 0 0 0 0 0 6.8289 5.7168 0.0435 N 0 0 0 0 0 0 7.6881 4.5994 0.2574 C 0 0 0 0 0 0 7.3081 3.3501 0.3259 N 0 0 0 0 0 0 5.9486 3.1868 0.1953 C 0 0 0 0 0 0 5.0117 4.1601 -0.0103 C 0 0 0 0 0 0 5.4871 5.5634 -0.1177 C 0 0 0 0 0 0 4.6935 6.4755 -0.3714 O 0 0 0 0 0 0 3.6768 3.6727 -0.1038 C 0 0 0 0 0 0 3.6033 2.3071 0.0321 C 0 0 0 0 0 0 5.1970 1.6168 0.2828 S 0 0 0 0 0 0 2.4189 1.4483 0.0063 C 0 0 0 0 0 0 1.1454 1.9901 0.2925 C 0 0 0 0 0 0 -0.0085 1.1826 0.2649 C 0 0 0 0 0 0 0.0957 -0.1837 -0.0547 C 0 0 0 0 0 0 1.3560 -0.7371 -0.3467 C 0 0 0 0 0 0 2.5074 0.0743 -0.3172 C 0 0 0 0 0 0 6.4247 8.0191 -2.4780 H 0 0 0 0 0 0 7.7759 7.5498 -3.5085 H 0 0 0 0 0 0 6.7781 6.3142 -2.7501 H 0 0 0 0 0 0 8.6688 8.2690 -1.3332 H 0 0 0 0 0 0 8.9630 6.5706 -1.5182 H 0 0 0 0 0 0 8.7444 4.8577 0.3439 H 0 0 0 0 0 0 2.8450 4.3415 -0.2682 H 0 0 0 0 0 0 1.0489 3.0355 0.5459 H 0 0 0 0 0 0 -0.9722 1.6146 0.4912 H 0 0 0 0 0 0 -0.7880 -0.8047 -0.0761 H 0 0 0 0 0 0 1.4433 -1.7845 -0.5955 H 0 0 0 0 0 0 3.4630 -0.3694 -0.5530 H 0 0 0 0 0 0 9.5515 7.1492 1.0784 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862264 > 3_R_7_5_2_4 > -19.6416 > 8.17473e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03862264-479 $$$$ ZINC03862266 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.0809 -0.5846 -1.2900 C 0 0 0 0 0 0 -1.4239 -0.5855 0.1067 C 0 0 2 0 0 0 -1.3426 -1.6358 0.3914 H 0 0 0 0 0 0 -2.2990 -0.0184 1.2294 C 0 0 0 0 0 0 -2.0441 -0.3978 2.3896 O 0 0 0 0 0 0 -0.0664 0.0100 0.0717 N 0 0 0 0 0 0 0.0363 1.4278 0.1243 C 0 0 0 0 0 0 1.1500 2.1081 0.1005 N 0 0 0 0 0 0 2.2729 1.3170 0.0516 C 0 0 0 0 0 0 2.3415 -0.0521 -0.0094 C 0 0 0 0 0 0 1.0316 -0.7798 -0.0682 C 0 0 0 0 0 0 0.9746 -1.9987 -0.2558 O 0 0 0 0 0 0 3.6905 -0.5565 -0.0215 C 0 0 0 0 0 0 4.6069 0.4656 -0.0001 C 0 0 0 0 0 0 3.8575 2.0344 0.0650 S 0 0 0 0 0 0 4.0455 -1.9766 -0.0538 C 0 0 0 0 0 0 3.6212 -2.8521 0.9680 C 0 0 0 0 0 0 3.9920 -4.2107 0.9413 C 0 0 0 0 0 0 4.8000 -4.7001 -0.1031 C 0 0 0 0 0 0 5.2357 -3.8292 -1.1206 C 0 0 0 0 0 0 4.8612 -2.4711 -1.0932 C 0 0 0 0 0 0 -3.0719 -1.0370 -1.2425 H 0 0 0 0 0 0 -2.2079 0.4305 -1.6663 H 0 0 0 0 0 0 -1.4880 -1.1496 -2.0081 H 0 0 0 0 0 0 -0.9222 1.9474 0.1621 H 0 0 0 0 0 0 5.6820 0.3838 0.0010 H 0 0 0 0 0 0 2.9931 -2.4821 1.7662 H 0 0 0 0 0 0 3.6462 -4.8747 1.7198 H 0 0 0 0 0 0 5.0783 -5.7434 -0.1259 H 0 0 0 0 0 0 5.8512 -4.2026 -1.9254 H 0 0 0 0 0 0 5.1910 -1.8056 -1.8772 H 0 0 0 0 0 0 -3.1222 0.8646 0.9081 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862266 > 2_R_6_4_1_3 > -18.6913 > 9.28812e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03862266-480 $$$$ ZINC03862267 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7945 -1.9778 3.2082 C 0 0 0 0 0 0 7.1025 -2.4056 3.5091 C 0 0 0 0 0 0 8.2098 -1.6543 3.0713 C 0 0 0 0 0 0 8.0100 -0.4716 2.3344 C 0 0 0 0 0 0 6.7030 -0.0426 2.0334 C 0 0 0 0 0 0 5.5898 -0.7966 2.4572 C 0 0 0 0 0 0 4.3068 -0.2893 2.1392 N 0 0 0 0 0 0 3.1711 -0.9536 1.8769 C 0 0 0 0 0 0 3.0765 -2.1768 2.0145 O 0 0 0 0 0 0 1.8941 -0.1347 1.5236 C 0 0 2 0 0 0 1.4972 0.1855 2.4866 H 0 0 0 0 0 0 0.8243 -1.0110 0.7967 C 0 0 2 0 0 0 0.7654 -2.0634 1.0765 H 0 0 0 0 0 0 1.2006 -0.7608 -0.6696 C 0 0 0 0 0 0 0.9660 0.7520 -0.5726 C 0 0 2 0 0 0 1.0653 1.2967 -1.5128 H 0 0 0 0 0 0 1.9635 1.1327 0.5604 C 0 0 2 0 0 0 1.5902 2.0108 1.0876 H 0 0 0 0 0 0 3.3496 1.5434 0.0293 C 0 0 0 0 0 0 3.6279 1.3663 -1.1736 O 0 0 0 0 0 0 -0.4238 0.7587 0.0265 C 0 0 0 0 0 0 -0.5059 -0.2874 0.8484 C 0 0 0 0 0 0 9.8105 -2.1806 3.4445 Cl 0 0 0 0 0 0 4.9554 -2.5600 3.5585 H 0 0 0 0 0 0 7.2544 -3.3106 4.0769 H 0 0 0 0 0 0 8.8550 0.1087 1.9967 H 0 0 0 0 0 0 6.5479 0.8651 1.4630 H 0 0 0 0 0 0 4.2846 0.6867 1.7944 H 0 0 0 0 0 0 2.2290 -1.0304 -0.9208 H 0 0 0 0 0 0 0.5297 -1.2513 -1.3767 H 0 0 0 0 0 0 -1.1685 1.5168 -0.1638 H 0 0 0 0 0 0 -1.3359 -0.5735 1.4761 H 0 0 0 0 0 0 4.1303 2.0209 0.8842 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862267 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 28.6071 > 0.000119688 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC03862267-481 $$$$ ZINC03862268 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.9890 2.1450 2.4407 C 0 0 0 0 0 0 3.6079 3.0893 1.2890 C 0 0 0 0 0 0 3.4150 2.3815 -0.0782 C 0 0 2 0 0 0 4.3478 1.8529 -0.2807 H 0 0 0 0 0 0 3.3119 3.3406 -1.2722 C 0 0 0 0 0 0 3.6156 2.8837 -2.3921 O 0 0 0 0 0 0 2.2853 1.4203 -0.0542 N 0 0 0 0 0 0 0.9679 1.9539 -0.0950 C 0 0 0 0 0 0 -0.1339 1.2547 -0.0757 N 0 0 0 0 0 0 0.0819 -0.1029 -0.0529 C 0 0 0 0 0 0 1.2794 -0.7689 -0.0169 C 0 0 0 0 0 0 2.5119 0.0822 0.0380 C 0 0 0 0 0 0 3.6328 -0.4124 0.1891 O 0 0 0 0 0 0 1.1406 -2.2018 -0.0238 C 0 0 0 0 0 0 -0.1818 -2.5840 -0.0473 C 0 0 0 0 0 0 -1.2564 -1.2110 -0.0722 S 0 0 0 0 0 0 -0.7321 -3.9718 -0.0666 C 0 0 0 0 0 0 2.2803 -3.1226 -0.0092 C 0 0 0 0 0 0 3.1742 -3.1743 -1.0994 C 0 0 0 0 0 0 4.2569 -4.0752 -1.0893 C 0 0 0 0 0 0 4.4468 -4.9365 0.0087 C 0 0 0 0 0 0 3.5540 -4.8939 1.0973 C 0 0 0 0 0 0 2.4735 -3.9898 1.0866 C 0 0 0 0 0 0 4.8829 1.5712 2.1940 H 0 0 0 0 0 0 4.1918 2.7072 3.3518 H 0 0 0 0 0 0 3.1886 1.4382 2.6580 H 0 0 0 0 0 0 4.3945 3.8372 1.1769 H 0 0 0 0 0 0 2.7117 3.6528 1.5501 H 0 0 0 0 0 0 0.9271 3.0437 -0.1212 H 0 0 0 0 0 0 -0.7054 -4.4101 0.9307 H 0 0 0 0 0 0 -1.7655 -3.9803 -0.4133 H 0 0 0 0 0 0 -0.1511 -4.6100 -0.7328 H 0 0 0 0 0 0 3.0378 -2.5055 -1.9374 H 0 0 0 0 0 0 4.9448 -4.0941 -1.9217 H 0 0 0 0 0 0 5.2814 -5.6217 0.0184 H 0 0 0 0 0 0 3.7007 -5.5484 1.9434 H 0 0 0 0 0 0 1.7918 -3.9529 1.9233 H 0 0 0 0 0 0 2.8263 4.4701 -1.0485 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862268 > 3_R_7_5_2_4 > -14.5954 > 0.000105617 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03862268-482 $$$$ ZINC03862270 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1428 1.3892 -2.2323 C 0 0 0 0 0 0 -2.1722 2.1025 -0.9210 C 0 0 0 0 0 0 -1.2181 2.0821 0.0712 C 0 0 0 0 0 0 -1.5983 2.9033 1.1907 C 0 0 0 0 0 0 -2.8034 3.5343 1.0226 C 0 0 0 0 0 0 -3.5232 3.1236 -0.5048 S 0 0 0 0 0 0 -3.4388 4.3943 1.8868 N 0 0 0 0 0 0 -2.7557 4.6372 2.9723 C 0 0 0 0 0 0 -1.4910 4.0714 3.2952 N 0 0 0 0 0 0 -0.8942 3.1524 2.4900 C 0 0 0 0 0 0 0.1340 2.5424 2.7975 O 0 0 0 0 0 0 -0.8653 4.4676 4.5798 C 0 0 2 0 0 0 0.2012 4.2405 4.5390 H 0 0 0 0 0 0 -1.4199 3.6419 5.7601 C 0 0 0 0 0 0 -0.8592 5.9837 4.8021 C 0 0 0 0 0 0 -0.0444 6.6485 4.1320 O 0 0 0 0 0 0 0.0365 1.3273 0.0146 C 0 0 0 0 0 0 1.2764 1.9994 -0.0208 C 0 0 0 0 0 0 2.4789 1.2698 -0.0956 C 0 0 0 0 0 0 2.4475 -0.1374 -0.1439 C 0 0 0 0 0 0 1.2124 -0.8138 -0.1152 C 0 0 0 0 0 0 0.0108 -0.0822 -0.0374 C 0 0 0 0 0 0 -2.4087 0.3400 -2.1055 H 0 0 0 0 0 0 -2.8445 1.8340 -2.9379 H 0 0 0 0 0 0 -1.1482 1.4352 -2.6765 H 0 0 0 0 0 0 -3.1591 5.3040 3.7357 H 0 0 0 0 0 0 -2.4909 3.8017 5.8854 H 0 0 0 0 0 0 -1.2419 2.5767 5.6180 H 0 0 0 0 0 0 -0.9383 3.9417 6.6912 H 0 0 0 0 0 0 1.3033 3.0787 0.0281 H 0 0 0 0 0 0 3.4232 1.7940 -0.1053 H 0 0 0 0 0 0 3.3705 -0.6959 -0.1941 H 0 0 0 0 0 0 1.1854 -1.8927 -0.1456 H 0 0 0 0 0 0 -0.9363 -0.6004 -0.0100 H 0 0 0 0 0 0 -1.7479 6.4453 5.5488 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862270 > 12_R_9_15_14_13 > -17.6715 > 0.00011184 > 1 > 12_R_9_15_14_13 > 12_R_9_15_14_13 > ZINC03862270-483 $$$$ ZINC03862276 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.0758 2.2595 0.0162 C 0 0 0 0 0 0 2.7362 1.5821 0.0298 C 0 0 0 0 0 0 2.5766 0.1646 0.0890 C 0 0 0 0 0 0 1.2666 -0.2341 0.0856 C 0 0 0 0 0 0 0.1876 1.1273 0.0003 S 0 0 0 0 0 0 1.5294 2.2432 -0.0239 C 0 0 0 0 0 0 1.2871 3.7254 -0.0958 C 0 0 0 0 0 0 1.9216 4.4118 -1.2128 N 0 0 0 0 0 0 2.0251 4.0227 -2.4846 C 0 0 0 0 0 0 1.3233 3.1208 -2.9508 O 0 0 0 0 0 0 2.9339 4.8150 -3.4042 C 0 0 0 0 0 0 2.5391 4.9004 -4.7633 C 0 0 0 0 0 0 3.3458 5.5234 -5.7328 C 0 0 0 0 0 0 4.5865 6.0638 -5.3624 C 0 0 0 0 0 0 5.0024 5.9886 -4.0217 C 0 0 0 0 0 0 4.1945 5.3904 -3.0278 C 0 0 0 0 0 0 4.7453 5.4065 -1.6269 C 0 0 0 0 0 0 4.0190 5.8187 -0.6942 O 0 0 0 0 0 0 4.4062 2.4561 -1.0042 H 0 0 0 0 0 0 4.0530 3.2197 0.5331 H 0 0 0 0 0 0 4.8420 1.6528 0.4967 H 0 0 0 0 0 0 3.4249 -0.5031 0.1256 H 0 0 0 0 0 0 0.8697 -1.2364 0.1130 H 0 0 0 0 0 0 0.2171 3.9257 -0.1454 H 0 0 0 0 0 0 1.6462 4.1936 0.8207 H 0 0 0 0 0 0 2.6468 5.1048 -0.9489 H 0 0 0 0 0 0 1.6008 4.4614 -5.0708 H 0 0 0 0 0 0 3.0183 5.5691 -6.7603 H 0 0 0 0 0 0 5.2222 6.5321 -6.0983 H 0 0 0 0 0 0 5.9582 6.4005 -3.7287 H 0 0 0 0 0 0 5.9272 5.0475 -1.4458 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862276 > -33.1859 > 5.52985e-05 > 1 > ZINC03862276-484 $$$$ ZINC03862294 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 8.8316 3.4379 -0.6997 C 0 0 0 0 0 0 7.7235 3.8924 0.2225 C 0 0 0 0 0 0 7.6905 5.2033 0.7336 C 0 0 0 0 0 0 6.6089 5.5689 1.5592 C 0 0 0 0 0 0 5.6103 4.6238 1.8494 C 0 0 0 0 0 0 5.7280 3.3494 1.2511 C 0 0 0 0 0 0 6.7899 2.9679 0.5048 N 0 0 0 0 0 0 4.5373 2.0671 1.4720 S 0 0 0 0 0 0 3.7962 1.9361 -0.1892 C 0 0 1 0 0 0 4.4301 1.2408 -0.7386 H 0 0 0 0 0 0 2.3918 1.3424 -0.0599 C 0 0 0 0 0 0 1.3878 2.0200 0.6682 C 0 0 0 0 0 0 0.1028 1.4601 0.8038 C 0 0 0 0 0 0 -0.1880 0.2145 0.2145 C 0 0 0 0 0 0 0.8074 -0.4683 -0.5114 C 0 0 0 0 0 0 2.0927 0.0931 -0.6464 C 0 0 0 0 0 0 3.7351 3.2153 -1.0526 C 0 0 0 0 0 0 3.9148 3.0879 -2.2846 O 0 0 0 0 0 0 4.5030 4.9935 2.7193 C 0 0 0 0 0 0 3.6358 5.2974 3.4277 N 0 0 0 0 0 0 8.4309 3.2792 -1.7014 H 0 0 0 0 0 0 9.6289 4.1778 -0.7595 H 0 0 0 0 0 0 9.2560 2.4980 -0.3472 H 0 0 0 0 0 0 8.4555 5.9217 0.4821 H 0 0 0 0 0 0 6.5502 6.5684 1.9642 H 0 0 0 0 0 0 1.6145 2.9810 1.1115 H 0 0 0 0 0 0 -0.6553 1.9941 1.3564 H 0 0 0 0 0 0 -1.1742 -0.2125 0.3148 H 0 0 0 0 0 0 0.5874 -1.4203 -0.9699 H 0 0 0 0 0 0 2.8524 -0.4291 -1.2089 H 0 0 0 0 0 0 3.5493 4.3090 -0.4686 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 3 0 0 0 M CHG 1 31 -1 M END > ZINC03862294 > 9_S_8_17_11_10 > -18.8851 > 0.000101801 > 1 > 9_S_8_17_11_10 > 9_S_8_17_11_10 > ZINC03862294-485 $$$$ ZINC03862300 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.1540 0.7933 -0.0205 C 0 0 0 0 0 0 -0.5924 1.5365 1.0642 C 0 0 0 0 0 0 -1.9912 1.6077 1.0810 C 0 0 0 0 0 0 -2.5712 2.3245 2.1436 C 0 0 0 0 0 0 -1.8059 2.9018 3.0819 N 0 0 0 0 0 0 -0.4936 2.7542 2.9736 C 0 0 0 0 0 0 0.1555 2.1242 2.0011 N 0 0 0 0 0 0 0.4755 3.5475 4.2186 S 0 0 0 0 0 0 1.8271 2.3378 4.3625 C 0 0 0 0 0 0 2.5754 2.2681 5.6824 C 0 0 0 0 0 0 1.8951 2.1240 6.7215 O 0 0 0 0 0 0 -4.0353 2.4911 2.2925 C 0 0 0 0 0 0 -4.8917 2.4728 1.1682 C 0 0 0 0 0 0 -6.2868 2.6198 1.3065 C 0 0 0 0 0 0 -6.8655 2.7896 2.5875 C 0 0 0 0 0 0 -6.0181 2.8102 3.7110 C 0 0 0 0 0 0 -4.6246 2.6640 3.5655 C 0 0 0 0 0 0 -8.2158 2.9394 2.8170 O 0 0 0 0 0 0 -9.0881 2.9438 1.6973 C 0 0 0 0 0 0 -0.4688 0.0165 -0.4628 H 0 0 0 0 0 0 1.0481 0.3210 0.3884 H 0 0 0 0 0 0 0.4608 1.4859 -0.8037 H 0 0 0 0 0 0 -2.5885 1.1206 0.3275 H 0 0 0 0 0 0 1.4151 1.3415 4.2090 H 0 0 0 0 0 0 2.5340 2.5092 3.5518 H 0 0 0 0 0 0 -4.4727 2.3574 0.1807 H 0 0 0 0 0 0 -6.8895 2.6014 0.4122 H 0 0 0 0 0 0 -6.4388 2.9417 4.6971 H 0 0 0 0 0 0 -3.9924 2.6853 4.4428 H 0 0 0 0 0 0 -9.0442 1.9987 1.1545 H 0 0 0 0 0 0 -10.1134 3.0789 2.0413 H 0 0 0 0 0 0 -8.8580 3.7644 1.0163 H 0 0 0 0 0 0 3.8240 2.3182 5.6315 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862300 > -117.884 > 8.34334e-05 > 1 > ZINC03862300-486 $$$$ ZINC03862309 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1633 1.1247 -0.1823 C 0 0 0 0 0 0 -0.6888 1.6958 0.7831 C 0 0 0 0 0 0 -0.8647 3.0932 0.8297 C 0 0 0 0 0 0 -0.1938 3.9239 -0.0919 C 0 0 0 0 0 0 0.6658 3.3480 -1.0521 C 0 0 0 0 0 0 0.8413 1.9513 -1.0993 C 0 0 0 0 0 0 -0.3720 5.4296 -0.0249 C 0 0 0 0 0 0 -0.3935 6.0217 -1.3103 O 0 0 0 0 0 0 -0.4636 7.3573 -1.4212 C 0 0 0 0 0 0 -0.5894 8.1031 -0.4471 O 0 0 0 0 0 0 -0.3773 7.7558 -2.7617 N 0 0 0 0 0 0 -0.2348 6.8369 -3.9054 C 0 0 0 0 0 0 1.0960 7.0918 -4.6338 C 0 0 0 0 0 0 1.2499 8.5714 -5.0495 C 0 0 0 0 0 0 0.9979 9.5027 -3.8426 C 0 0 0 0 0 0 -0.3255 9.1772 -3.1238 C 0 0 0 0 0 0 2.6270 8.8400 -5.6890 C 0 0 0 0 0 0 3.0529 10.0154 -5.6664 O 0 0 0 0 0 0 0.2988 0.0536 -0.2200 H 0 0 0 0 0 0 -1.2071 1.0624 1.4880 H 0 0 0 0 0 0 -1.5173 3.5271 1.5732 H 0 0 0 0 0 0 1.1898 3.9787 -1.7577 H 0 0 0 0 0 0 1.4972 1.5179 -1.8406 H 0 0 0 0 0 0 -1.3006 5.6646 0.4973 H 0 0 0 0 0 0 0.4470 5.8503 0.5604 H 0 0 0 0 0 0 -0.3043 5.7809 -3.6469 H 0 0 0 0 0 0 -1.0610 7.0221 -4.5922 H 0 0 0 0 0 0 1.1640 6.4533 -5.5157 H 0 0 0 0 0 0 1.9307 6.8081 -3.9911 H 0 0 0 0 0 0 0.5103 8.7937 -5.8178 H 0 0 0 0 0 0 0.9935 10.5423 -4.1732 H 0 0 0 0 0 0 1.8295 9.4145 -3.1419 H 0 0 0 0 0 0 -1.1660 9.4000 -3.7813 H 0 0 0 0 0 0 -0.4366 9.8298 -2.2566 H 0 0 0 0 0 0 3.2248 7.8727 -6.2103 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862309 > 4.53807 > 0.000106841 > 1 > ZINC03862309-487 $$$$ ZINC03862310 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0704 1.0609 -0.1583 C 0 0 0 0 0 0 -0.8295 1.6432 0.7556 C 0 0 0 0 0 0 -0.9724 3.0439 0.8090 C 0 0 0 0 0 0 -0.2204 3.8673 -0.0547 C 0 0 0 0 0 0 0.6863 3.2802 -0.9632 C 0 0 0 0 0 0 0.8291 1.8798 -1.0171 C 0 0 0 0 0 0 -0.3650 5.3763 0.0212 C 0 0 0 0 0 0 -0.2966 5.9853 -1.2552 O 0 0 0 0 0 0 -0.3652 7.3245 -1.3494 C 0 0 0 0 0 0 -0.5192 8.0493 -0.3647 O 0 0 0 0 0 0 -0.2373 7.7409 -2.6823 N 0 0 0 0 0 0 -0.0765 6.8339 -3.8335 C 0 0 0 0 0 0 1.2364 7.1374 -4.5713 C 0 0 0 0 0 0 1.2986 8.6098 -5.0009 C 0 0 0 0 0 0 1.0540 9.5632 -3.8114 C 0 0 2 0 0 0 1.9037 9.4950 -3.1326 H 0 0 0 0 0 0 -0.2270 9.1721 -3.0285 C 0 0 0 0 0 0 1.0113 11.0260 -4.3004 C 0 0 0 0 0 0 1.9020 11.3792 -5.1042 O 0 0 0 0 0 0 0.1798 -0.0130 -0.2005 H 0 0 0 0 0 0 -1.4105 1.0160 1.4160 H 0 0 0 0 0 0 -1.6624 3.4866 1.5127 H 0 0 0 0 0 0 1.2707 3.9064 -1.6230 H 0 0 0 0 0 0 1.5211 1.4365 -1.7184 H 0 0 0 0 0 0 -1.3169 5.6276 0.4912 H 0 0 0 0 0 0 0.4273 5.7705 0.6595 H 0 0 0 0 0 0 -0.1085 5.7747 -3.5816 H 0 0 0 0 0 0 -0.9180 6.9992 -4.5072 H 0 0 0 0 0 0 1.3347 6.4943 -5.4459 H 0 0 0 0 0 0 2.0831 6.9132 -3.9214 H 0 0 0 0 0 0 0.5508 8.8017 -5.7717 H 0 0 0 0 0 0 2.2657 8.8253 -5.4574 H 0 0 0 0 0 0 -1.1085 9.3893 -3.6331 H 0 0 0 0 0 0 -0.3130 9.8082 -2.1454 H 0 0 0 0 0 0 0.1028 11.7693 -3.8689 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862310 > 15_R_18_17_14_16 > 12.1015 > 0.000143462 > 1 > 15_R_18_17_14_16 > 15_R_18_17_14_16 > ZINC03862310-488 $$$$ ZINC03862314 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 6.1984 5.9711 0.6719 C 0 0 0 0 0 0 4.9284 5.1811 0.4371 C 0 0 0 0 0 0 4.9799 3.7884 0.2688 C 0 0 0 0 0 0 3.7951 3.0631 0.0464 C 0 0 0 0 0 0 2.5326 3.7099 -0.0204 C 0 0 0 0 0 0 1.2940 3.0331 -0.2454 C 0 0 0 0 0 0 0.1170 3.8109 -0.2410 C 0 0 0 0 0 0 0.1723 5.1928 -0.0411 C 0 0 0 0 0 0 1.3405 5.8326 0.1472 N 0 0 0 0 0 0 2.4836 5.1181 0.1624 C 0 0 0 0 0 0 3.6822 5.8307 0.3827 C 0 0 0 0 0 0 -1.0443 6.0353 -0.0169 C 0 0 0 0 0 0 -2.2865 5.5030 0.4299 C 0 0 0 0 0 0 -3.4642 6.2853 0.4542 C 0 0 0 0 0 0 -3.3721 7.6151 0.0198 C 0 0 0 0 0 0 -2.1785 8.1485 -0.4162 C 0 0 0 0 0 0 -0.9998 7.3875 -0.4471 C 0 0 0 0 0 0 -2.3652 9.4440 -0.7775 O 0 0 0 0 0 0 -3.7255 9.7109 -0.5560 C 0 0 0 0 0 0 -4.3468 8.5568 -0.0520 O 0 0 0 0 0 0 1.1311 1.5474 -0.4879 C 0 0 0 0 0 0 2.0887 0.8472 -0.8808 O 0 0 0 0 0 0 6.6297 6.2777 -0.2811 H 0 0 0 0 0 0 5.9979 6.8638 1.2646 H 0 0 0 0 0 0 6.9345 5.3700 1.2063 H 0 0 0 0 0 0 5.9213 3.2587 0.3061 H 0 0 0 0 0 0 3.8807 1.9944 -0.0696 H 0 0 0 0 0 0 -0.8208 3.3016 -0.4129 H 0 0 0 0 0 0 3.6160 6.8979 0.5134 H 0 0 0 0 0 0 -2.3334 4.4776 0.7677 H 0 0 0 0 0 0 -4.4017 5.8732 0.7954 H 0 0 0 0 0 0 -0.0741 7.8217 -0.7942 H 0 0 0 0 0 0 -3.8249 10.5236 0.1640 H 0 0 0 0 0 0 -4.1976 9.9984 -1.4960 H 0 0 0 0 0 0 -0.0080 1.0526 -0.3196 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862314 > -21.6465 > 8.87189e-05 > 1 > ZINC03862314-489 $$$$ ZINC03862318 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.2379 5.9815 -5.0852 C 0 0 0 0 0 0 -7.3744 4.6998 -4.4910 O 0 0 0 0 0 0 -6.6258 4.4285 -3.3656 C 0 0 0 0 0 0 -6.7531 3.1418 -2.8068 C 0 0 0 0 0 0 -6.0237 2.7777 -1.6586 C 0 0 0 0 0 0 -5.1526 3.6997 -1.0420 C 0 0 0 0 0 0 -5.0202 4.9904 -1.5988 C 0 0 0 0 0 0 -5.7476 5.3536 -2.7486 C 0 0 0 0 0 0 -4.3652 3.2762 0.2046 C 0 0 2 0 0 0 -4.9834 2.5047 0.6662 H 0 0 0 0 0 0 -4.2622 4.4303 1.2430 C 0 0 0 0 0 0 -3.8955 3.9764 2.6563 C 0 0 0 0 0 0 -4.3474 2.8790 3.0511 O 0 0 0 0 0 0 -3.0601 2.6329 -0.0748 N 0 0 0 0 0 0 -2.5816 1.5678 0.8387 C 0 0 0 0 0 0 -1.4097 0.9751 0.1054 C 0 0 0 0 0 0 -0.5619 -0.0850 0.4672 C 0 0 0 0 0 0 0.4791 -0.4235 -0.4287 C 0 0 0 0 0 0 0.6497 0.2899 -1.6430 C 0 0 0 0 0 0 -0.2186 1.3548 -1.9801 C 0 0 0 0 0 0 -1.2436 1.6710 -1.0719 C 0 0 0 0 0 0 -2.2825 2.7244 -1.1853 C 0 0 0 0 0 0 -2.3721 3.4854 -2.1507 O 0 0 0 0 0 0 -7.5444 6.7726 -4.3996 H 0 0 0 0 0 0 -6.2126 6.1618 -5.4113 H 0 0 0 0 0 0 -7.8788 6.0405 -5.9646 H 0 0 0 0 0 0 -7.4167 2.4253 -3.2664 H 0 0 0 0 0 0 -6.1346 1.7846 -1.2488 H 0 0 0 0 0 0 -4.3432 5.7048 -1.1548 H 0 0 0 0 0 0 -5.6052 6.3491 -3.1373 H 0 0 0 0 0 0 -3.5437 5.1821 0.9186 H 0 0 0 0 0 0 -5.2259 4.9298 1.3347 H 0 0 0 0 0 0 -2.2400 1.9773 1.7891 H 0 0 0 0 0 0 -3.3532 0.8218 1.0298 H 0 0 0 0 0 0 -0.7010 -0.6145 1.3988 H 0 0 0 0 0 0 1.1520 -1.2312 -0.1821 H 0 0 0 0 0 0 1.4504 0.0208 -2.3157 H 0 0 0 0 0 0 -0.1077 1.9130 -2.8985 H 0 0 0 0 0 0 -3.1537 4.7332 3.3157 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 39 -1 M END > ZINC03862318 > 9_S_14_6_11_10 > 1.51068 > 0.000158691 > 1 > 9_S_14_6_11_10 > 9_S_14_6_11_10 > ZINC03862318-490 $$$$ ZINC03862326 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.5924 3.8921 0.0616 C 0 0 0 0 0 0 -1.2654 3.1632 0.0275 C 0 0 0 0 0 0 -1.1627 1.9024 -0.5932 C 0 0 0 0 0 0 0.0757 1.2319 -0.6280 C 0 0 0 0 0 0 1.2284 1.8112 -0.0545 C 0 0 0 0 0 0 1.1118 3.0697 0.5765 C 0 0 0 0 0 0 -0.1238 3.7447 0.6138 C 0 0 0 0 0 0 2.5001 1.0933 -0.0970 C 0 0 0 0 0 0 3.8055 1.5597 -0.1759 C 0 0 0 0 0 0 4.3641 2.8492 -0.2680 C 0 0 0 0 0 0 5.7712 2.9798 -0.3309 C 0 0 0 0 0 0 6.5816 1.8137 -0.3059 C 0 0 0 0 0 0 6.0007 0.5281 -0.2282 C 0 0 0 0 0 0 4.6018 0.4343 -0.1661 C 0 0 0 0 0 0 3.8857 -0.7036 -0.0975 N 0 0 0 0 0 0 2.5235 -0.2786 -0.0594 O 0 0 0 0 0 0 6.3454 4.3324 -0.4100 C 0 0 0 0 0 0 7.6509 4.6588 -0.4040 C 0 0 0 0 0 0 8.1862 6.1068 -0.4971 C 0 0 0 0 0 0 7.3965 7.0111 -0.1474 O 0 0 0 0 0 0 -2.6788 4.5535 -0.8007 H 0 0 0 0 0 0 -3.4252 3.1888 0.0417 H 0 0 0 0 0 0 -2.6813 4.4937 0.9666 H 0 0 0 0 0 0 -2.0296 1.4440 -1.0464 H 0 0 0 0 0 0 0.1460 0.2650 -1.1056 H 0 0 0 0 0 0 1.9717 3.5224 1.0479 H 0 0 0 0 0 0 -0.1873 4.7096 1.0965 H 0 0 0 0 0 0 3.7396 3.7289 -0.2987 H 0 0 0 0 0 0 7.6561 1.8971 -0.3545 H 0 0 0 0 0 0 6.6141 -0.3594 -0.2175 H 0 0 0 0 0 0 5.6446 5.1533 -0.4820 H 0 0 0 0 0 0 8.4098 3.8997 -0.3327 H 0 0 0 0 0 0 9.3480 6.2210 -0.9400 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862326 > 8.68833 > 9.33272e-05 > 1 > ZINC03862326-491 $$$$ ZINC03862329 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.4260 0.1048 0.0228 C 0 0 0 0 0 0 3.7693 1.3678 0.0576 C 0 0 0 0 0 0 2.4239 1.1151 0.0316 C 0 0 0 0 0 0 2.2108 -0.2326 -0.0173 O 0 0 0 0 0 0 3.4315 -0.8308 -0.0219 C 0 0 0 0 0 0 1.2735 2.0429 0.0488 C 0 0 0 0 0 0 1.4723 3.2598 0.0934 O 0 0 0 0 0 0 0.0704 1.4521 0.0132 N 0 0 0 0 0 0 -1.1856 1.9724 0.0123 C 0 0 0 0 0 0 -2.3572 1.2316 -0.0120 C 0 0 0 0 0 0 -3.5469 2.0583 -0.0397 C 0 0 0 0 0 0 -3.2495 3.4050 0.0213 C 0 0 0 0 0 0 -1.5366 3.6816 0.0640 S 0 0 0 0 0 0 -4.1706 4.5815 0.1078 C 0 0 0 0 0 0 -5.3471 4.3416 1.0618 C 0 0 0 0 0 0 -6.4904 3.5293 0.4318 C 0 0 0 0 0 0 -6.0479 2.4661 -0.5900 C 0 0 0 0 0 0 -4.9554 1.5001 -0.0999 C 0 0 0 0 0 0 -2.3434 -0.2862 0.0023 C 0 0 0 0 0 0 -1.2505 -0.8927 -0.1154 O 0 0 0 0 0 0 5.4871 -0.0939 0.0299 H 0 0 0 0 0 0 4.2100 2.3529 0.0971 H 0 0 0 0 0 0 3.4058 -1.9105 -0.0590 H 0 0 0 0 0 0 0.0548 0.4275 -0.0256 H 0 0 0 0 0 0 -3.6047 5.4387 0.4738 H 0 0 0 0 0 0 -4.5202 4.8645 -0.8851 H 0 0 0 0 0 0 -4.9819 3.8457 1.9628 H 0 0 0 0 0 0 -5.7496 5.2995 1.3920 H 0 0 0 0 0 0 -7.0663 3.0555 1.2276 H 0 0 0 0 0 0 -7.1779 4.2115 -0.0690 H 0 0 0 0 0 0 -6.9268 1.8757 -0.8505 H 0 0 0 0 0 0 -5.7277 2.9294 -1.5236 H 0 0 0 0 0 0 -5.2299 1.0755 0.8661 H 0 0 0 0 0 0 -4.9705 0.6634 -0.7983 H 0 0 0 0 0 0 -3.4028 -0.9348 0.1487 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862329 > 27.2211 > 9.73263e-05 > 1 > ZINC03862329-492 $$$$ ZINC03862330 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.8330 4.4268 0.4312 C 0 0 0 0 0 0 3.6158 3.5739 0.1432 C 0 0 0 0 0 0 2.4633 4.1514 -0.4266 C 0 0 0 0 0 0 1.3288 3.3568 -0.6848 C 0 0 0 0 0 0 1.3269 1.9794 -0.3717 C 0 0 0 0 0 0 2.4916 1.4052 0.1915 C 0 0 0 0 0 0 3.6263 2.1987 0.4518 C 0 0 0 0 0 0 0.1096 1.1459 -0.6727 C 0 0 0 0 0 0 -0.7141 1.5134 -1.5122 O 0 0 0 0 0 0 -0.0261 0.0412 0.0560 N 0 0 0 0 0 0 -1.2119 -0.7764 0.2136 C 0 0 1 0 0 0 -2.1124 -0.2319 -0.0748 H 0 0 0 0 0 0 -1.0742 -2.0779 -0.5253 C 0 0 0 0 0 0 0.1707 -2.7274 -0.7237 C 0 0 0 0 0 0 0.2665 -3.9400 -1.4338 C 0 0 0 0 0 0 -0.8904 -4.5372 -1.9647 C 0 0 0 0 0 0 -2.1383 -3.9180 -1.7754 C 0 0 0 0 0 0 -2.2216 -2.7055 -1.0635 C 0 0 0 0 0 0 -1.2713 -1.0994 1.7170 C 0 0 0 0 0 0 -0.1812 -1.0413 2.3434 O 0 0 0 0 0 0 4.7810 4.8206 1.4463 H 0 0 0 0 0 0 5.7477 3.8415 0.3345 H 0 0 0 0 0 0 4.8937 5.2656 -0.2625 H 0 0 0 0 0 0 2.4393 5.2040 -0.6668 H 0 0 0 0 0 0 0.4478 3.8039 -1.1234 H 0 0 0 0 0 0 2.5214 0.3520 0.4334 H 0 0 0 0 0 0 4.5005 1.7427 0.8927 H 0 0 0 0 0 0 0.5562 -0.1075 0.8773 H 0 0 0 0 0 0 1.0669 -2.2919 -0.3069 H 0 0 0 0 0 0 1.2292 -4.4115 -1.5609 H 0 0 0 0 0 0 -0.8222 -5.4693 -2.5047 H 0 0 0 0 0 0 -3.0359 -4.3718 -2.1673 H 0 0 0 0 0 0 -3.1869 -2.2443 -0.9113 H 0 0 0 0 0 0 -2.3894 -1.3297 2.2244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862330 > 11_S_10_19_13_12 > -13.7147 > 8.54923e-05 > 1 > 11_S_10_19_13_12 > 11_S_10_19_13_12 > ZINC03862330-493 $$$$ ZINC03862331 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 8.9147 4.9015 -1.3508 C 0 0 0 0 0 0 7.4120 4.7449 -1.2527 C 0 0 0 0 0 0 6.5960 5.0134 -2.3701 C 0 0 0 0 0 0 5.1983 4.8635 -2.2765 C 0 0 0 0 0 0 4.5978 4.4404 -1.0700 C 0 0 0 0 0 0 5.4230 4.1862 0.0515 C 0 0 0 0 0 0 6.8211 4.3340 -0.0410 C 0 0 0 0 0 0 3.1005 4.3042 -0.9876 C 0 0 0 0 0 0 2.3687 4.9019 -1.7784 O 0 0 0 0 0 0 2.6488 3.4714 -0.0536 N 0 0 0 0 0 0 1.3189 2.9086 0.0638 C 0 0 2 0 0 0 0.7739 2.9743 -0.8792 H 0 0 0 0 0 0 0.5637 3.5370 1.2012 C 0 0 0 0 0 0 1.1949 4.0238 2.3741 C 0 0 0 0 0 0 0.4584 4.6207 3.4159 C 0 0 0 0 0 0 -0.9381 4.7438 3.3089 C 0 0 0 0 0 0 -1.5895 4.2621 2.1598 C 0 0 0 0 0 0 -0.8425 3.6671 1.1246 C 0 0 0 0 0 0 1.5467 1.4286 0.4184 C 0 0 0 0 0 0 2.6466 1.1484 0.9624 O 0 0 0 0 0 0 9.2065 5.9095 -1.0561 H 0 0 0 0 0 0 9.4208 4.1900 -0.6978 H 0 0 0 0 0 0 9.2581 4.7258 -2.3704 H 0 0 0 0 0 0 7.0337 5.3335 -3.3040 H 0 0 0 0 0 0 4.5765 5.0709 -3.1360 H 0 0 0 0 0 0 4.9898 3.8714 0.9906 H 0 0 0 0 0 0 7.4331 4.1268 0.8246 H 0 0 0 0 0 0 3.2883 2.8415 0.4261 H 0 0 0 0 0 0 2.2647 3.9206 2.4807 H 0 0 0 0 0 0 0.9696 4.9747 4.2982 H 0 0 0 0 0 0 -1.5069 5.1954 4.1073 H 0 0 0 0 0 0 -2.6625 4.3393 2.0700 H 0 0 0 0 0 0 -1.3536 3.2874 0.2515 H 0 0 0 0 0 0 0.6682 0.6039 0.0890 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862331 > 11_R_10_19_13_12 > -13.7139 > 0.000115296 > 1 > 11_R_10_19_13_12 > 11_R_10_19_13_12 > ZINC03862331-494 $$$$ ZINC03862353 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.7987 -1.1875 2.9237 C 0 0 0 0 0 0 -1.6675 -2.4296 2.0658 C 0 0 0 0 0 0 -1.9422 -3.6527 2.5486 C 0 0 0 0 0 0 -1.1932 -2.2129 0.6353 C 0 0 0 0 0 0 -2.0746 -1.3960 -0.1997 N 0 0 0 0 0 0 -3.4247 -1.3713 -0.2912 C 0 0 0 0 0 0 -3.8800 -0.5346 -1.2301 N 0 0 0 0 0 0 -2.7636 0.0234 -1.8058 N 0 0 0 0 0 0 -1.7257 -0.5132 -1.1593 C 0 0 0 0 0 0 -0.0597 -0.2015 -1.6374 S 0 0 0 0 0 0 0.1481 1.3337 -0.6903 C 0 0 0 0 0 0 -0.0439 1.2252 0.8163 C 0 0 0 0 0 0 0.8679 0.6682 1.4639 O 0 0 0 0 0 0 -4.3459 -2.1892 0.4861 C 0 0 0 0 0 0 -4.4619 -3.5710 0.2271 C 0 0 0 0 0 0 -5.3555 -4.3584 0.9804 C 0 0 0 0 0 0 -6.1374 -3.7637 1.9908 C 0 0 0 0 0 0 -6.0292 -2.3819 2.2451 C 0 0 0 0 0 0 -5.1372 -1.5951 1.4900 C 0 0 0 0 0 0 -2.4606 -0.4583 2.4558 H 0 0 0 0 0 0 -2.1876 -1.4131 3.9157 H 0 0 0 0 0 0 -0.8250 -0.7099 3.0413 H 0 0 0 0 0 0 -2.2734 -3.7872 3.5672 H 0 0 0 0 0 0 -1.8423 -4.5340 1.9337 H 0 0 0 0 0 0 -1.0478 -3.1679 0.1317 H 0 0 0 0 0 0 -0.2129 -1.7385 0.6904 H 0 0 0 0 0 0 1.1484 1.7221 -0.8737 H 0 0 0 0 0 0 -0.5522 2.0752 -1.0746 H 0 0 0 0 0 0 -3.8591 -4.0199 -0.5486 H 0 0 0 0 0 0 -5.4391 -5.4167 0.7831 H 0 0 0 0 0 0 -6.8210 -4.3662 2.5708 H 0 0 0 0 0 0 -6.6260 -1.9217 3.0187 H 0 0 0 0 0 0 -5.0430 -0.5346 1.6801 H 0 0 0 0 0 0 -1.1235 1.6400 1.2867 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862353 > -11.3573 > 5.28385e-05 > 1 > ZINC03862353-495 $$$$ ZINC03862356 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.7809 1.8717 -7.6942 C 0 0 0 0 0 0 7.3038 1.9890 -6.3800 O 0 0 0 0 0 0 6.4410 2.3623 -5.3720 C 0 0 0 0 0 0 6.9706 2.4311 -4.0683 C 0 0 0 0 0 0 6.1599 2.8032 -2.9791 C 0 0 0 0 0 0 4.7990 3.1077 -3.1747 C 0 0 0 0 0 0 4.2616 3.0531 -4.4807 C 0 0 0 0 0 0 5.0740 2.6801 -5.5693 C 0 0 0 0 0 0 4.0526 3.4926 -2.0338 N 0 0 0 0 0 0 2.7345 3.4365 -1.7982 C 0 0 0 0 0 0 1.9013 3.0946 -2.6423 O 0 0 0 0 0 0 2.2796 3.9126 -0.3955 C 0 0 1 0 0 0 2.7458 4.8879 -0.2483 H 0 0 0 0 0 0 0.7444 4.1222 -0.3088 C 0 0 0 0 0 0 0.0019 2.8067 -0.1368 C 0 0 0 0 0 0 0.5718 1.6744 0.3095 C 0 0 0 0 0 0 2.0401 1.5827 0.6954 C 0 0 0 0 0 0 2.7156 2.9766 0.7787 C 0 0 1 0 0 0 2.3719 3.4459 1.7002 H 0 0 0 0 0 0 4.2410 2.8591 0.9728 C 0 0 0 0 0 0 4.9615 3.7379 0.4457 O 0 0 0 0 0 0 -1.6574 2.9034 -0.6041 Cl 0 0 0 0 0 0 5.9852 1.1270 -7.7413 H 0 0 0 0 0 0 6.4044 2.8281 -8.0593 H 0 0 0 0 0 0 7.5738 1.5501 -8.3692 H 0 0 0 0 0 0 8.0097 2.1937 -3.8979 H 0 0 0 0 0 0 6.5808 2.8471 -1.9827 H 0 0 0 0 0 0 3.2268 3.2991 -4.6635 H 0 0 0 0 0 0 4.6186 2.6487 -6.5458 H 0 0 0 0 0 0 4.5847 3.6730 -1.1652 H 0 0 0 0 0 0 0.3737 4.6418 -1.1934 H 0 0 0 0 0 0 0.5092 4.7577 0.5444 H 0 0 0 0 0 0 -0.0089 0.7675 0.3809 H 0 0 0 0 0 0 2.5545 0.9564 -0.0348 H 0 0 0 0 0 0 2.1284 1.0748 1.6564 H 0 0 0 0 0 0 4.6681 1.8901 1.6317 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862356 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -32.5872 > 0.000132941 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC03862356-496 $$$$ ZINC03862357 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.7312 -9.0731 -1.4029 C 0 0 0 0 0 0 1.3447 -8.4119 -0.3072 O 0 0 0 0 0 0 1.2469 -7.0385 -0.2439 C 0 0 0 0 0 0 1.9048 -6.3980 0.8246 C 0 0 0 0 0 0 1.8578 -4.9979 0.9657 C 0 0 0 0 0 0 1.1549 -4.2117 0.0328 C 0 0 0 0 0 0 0.4811 -4.8457 -1.0353 C 0 0 0 0 0 0 0.5298 -6.2464 -1.1752 C 0 0 0 0 0 0 1.1303 -2.8124 0.2505 N 0 0 0 0 0 0 0.9929 -1.8059 -0.6236 C 0 0 0 0 0 0 0.7736 -1.9750 -1.8267 O 0 0 0 0 0 0 1.0320 -0.3741 -0.0332 C 0 0 2 0 0 0 0.3625 -0.3838 0.8284 H 0 0 0 0 0 0 0.4581 0.6478 -1.0519 C 0 0 0 0 0 0 0.6107 2.0807 -0.5878 C 0 0 0 0 0 0 1.4640 2.4745 0.3679 C 0 0 0 0 0 0 2.3717 1.5139 1.1120 C 0 0 0 0 0 0 2.4339 0.1000 0.4786 C 0 0 1 0 0 0 3.1056 0.1324 -0.3801 H 0 0 0 0 0 0 3.0847 -0.8340 1.5142 C 0 0 0 0 0 0 2.3249 -1.5290 2.2286 O 0 0 0 0 0 0 -0.4547 3.1689 -1.4013 Cl 0 0 0 0 0 0 0.9163 -10.1443 -1.3257 H 0 0 0 0 0 0 -0.3493 -8.9240 -1.4030 H 0 0 0 0 0 0 1.1440 -8.7346 -2.3543 H 0 0 0 0 0 0 2.4557 -6.9841 1.5444 H 0 0 0 0 0 0 2.3728 -4.5197 1.7891 H 0 0 0 0 0 0 -0.0802 -4.2671 -1.7532 H 0 0 0 0 0 0 0.0045 -6.6848 -2.0083 H 0 0 0 0 0 0 1.4899 -2.4743 1.1597 H 0 0 0 0 0 0 -0.5932 0.4331 -1.2462 H 0 0 0 0 0 0 0.9802 0.5652 -2.0061 H 0 0 0 0 0 0 1.5044 3.5117 0.6640 H 0 0 0 0 0 0 2.0169 1.4516 2.1423 H 0 0 0 0 0 0 3.3783 1.9314 1.1566 H 0 0 0 0 0 0 4.3288 -0.8209 1.5869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862357 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -30.9896 > 8.10102e-05 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03862357-497 $$$$ ZINC03862367 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3171 -7.6282 1.1433 C 0 0 0 0 0 0 3.3872 -7.0249 0.4314 O 0 0 0 0 0 0 3.4057 -5.6498 0.3361 C 0 0 0 0 0 0 2.4561 -4.7956 0.9442 C 0 0 0 0 0 0 2.5570 -3.4001 0.7884 C 0 0 0 0 0 0 3.5974 -2.8145 0.0355 C 0 0 0 0 0 0 4.5457 -3.6726 -0.5787 C 0 0 0 0 0 0 4.4411 -5.0722 -0.4229 C 0 0 0 0 0 0 5.5510 -3.1642 -1.3618 O 0 0 0 0 0 0 6.8317 -3.2372 -0.7587 C 0 0 0 0 0 0 3.6440 -1.3416 -0.0750 C 0 0 0 0 0 0 2.5235 -0.6084 -0.4727 C 0 0 0 0 0 0 2.5581 0.8017 -0.5081 C 0 0 0 0 0 0 3.7895 1.4380 -0.1551 C 0 0 0 0 0 0 4.0044 2.8418 -0.1950 C 0 0 0 0 0 0 5.2407 3.4052 0.1706 C 0 0 0 0 0 0 6.2931 2.5742 0.5816 C 0 0 0 0 0 0 6.0975 1.1834 0.6152 C 0 0 0 0 0 0 4.8657 0.6009 0.2481 C 0 0 0 0 0 0 4.7867 -0.7424 0.3049 N 0 0 0 0 0 0 1.2780 1.5085 -0.9051 C 0 0 0 0 0 0 1.1055 2.7223 -0.6624 O 0 0 0 0 0 0 1.3525 -7.3814 0.6975 H 0 0 0 0 0 0 2.4282 -8.7118 1.1093 H 0 0 0 0 0 0 2.3183 -7.3293 2.1923 H 0 0 0 0 0 0 1.6383 -5.1796 1.5337 H 0 0 0 0 0 0 1.8265 -2.7556 1.2562 H 0 0 0 0 0 0 5.1605 -5.7147 -0.9068 H 0 0 0 0 0 0 6.8275 -2.7884 0.2360 H 0 0 0 0 0 0 7.1751 -4.2686 -0.6760 H 0 0 0 0 0 0 7.5509 -2.6902 -1.3678 H 0 0 0 0 0 0 1.6052 -1.1063 -0.7530 H 0 0 0 0 0 0 3.2261 3.5173 -0.5124 H 0 0 0 0 0 0 5.3688 4.4777 0.1319 H 0 0 0 0 0 0 7.2441 2.9995 0.8648 H 0 0 0 0 0 0 6.8977 0.5311 0.9220 H 0 0 0 0 0 0 0.3766 0.8246 -1.4437 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862367 > -7.20515 > 0.000109589 > 1 > ZINC03862367-498 $$$$ ZINC03862393 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2626 3.6373 -1.0354 C 0 0 0 0 0 0 1.3436 2.1267 -1.0957 C 0 0 0 0 0 0 1.3685 1.4675 -2.3418 C 0 0 0 0 0 0 1.4347 0.0612 -2.3959 C 0 0 0 0 0 0 1.4882 -0.6998 -1.2082 C 0 0 0 0 0 0 1.4414 -0.0347 0.0385 C 0 0 0 0 0 0 1.3739 1.3714 0.0945 C 0 0 0 0 0 0 1.5544 -2.1996 -1.2788 C 0 0 0 0 0 0 1.0145 -2.8074 -2.2047 O 0 0 0 0 0 0 2.3706 -2.7537 -0.3661 N 0 0 0 0 0 0 2.4568 -4.1109 -0.0292 C 0 0 0 0 0 0 3.6472 -4.7194 0.1642 C 0 0 0 0 0 0 5.0035 -4.1728 -0.0266 C 0 0 0 0 0 0 5.3067 -3.2379 -1.0542 C 0 0 0 0 0 0 6.6087 -2.7073 -1.2001 C 0 0 0 0 0 0 7.5923 -3.1330 -0.2950 C 0 0 0 0 0 0 7.3094 -4.0400 0.7046 C 0 0 0 0 0 0 6.0235 -4.5800 0.8670 C 0 0 0 0 0 0 8.4305 -4.2775 1.4328 O 0 0 0 0 0 0 9.4369 -3.4884 0.8543 C 0 0 0 0 0 0 8.8995 -2.7734 -0.2282 O 0 0 0 0 0 0 1.0881 -4.8457 0.2119 C 0 0 0 0 0 0 1.1246 -6.0941 0.1581 O 0 0 0 0 0 0 0.2200 3.9548 -1.0124 H 0 0 0 0 0 0 1.7591 4.0171 -0.1422 H 0 0 0 0 0 0 1.7418 4.0872 -1.9052 H 0 0 0 0 0 0 1.3296 2.0322 -3.2615 H 0 0 0 0 0 0 1.4441 -0.4451 -3.3511 H 0 0 0 0 0 0 1.4360 -0.6076 0.9559 H 0 0 0 0 0 0 1.3339 1.8620 1.0560 H 0 0 0 0 0 0 2.9062 -2.1302 0.2068 H 0 0 0 0 0 0 3.6058 -5.7558 0.4731 H 0 0 0 0 0 0 4.5383 -2.9424 -1.7533 H 0 0 0 0 0 0 6.8391 -2.0027 -1.9844 H 0 0 0 0 0 0 5.8165 -5.2840 1.6591 H 0 0 0 0 0 0 9.8240 -2.7903 1.5971 H 0 0 0 0 0 0 10.2452 -4.1302 0.5027 H 0 0 0 0 0 0 0.1461 -4.1235 0.6090 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862393 > 4.02605 > 7.61388e-05 > 1 > ZINC03862393-499 $$$$ ZINC03862395 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.4364 -4.3056 -0.7093 C 0 0 0 0 0 0 -5.3349 -3.3238 -0.3712 C 0 0 0 0 0 0 -5.6217 -1.9503 -0.2337 C 0 0 0 0 0 0 -4.5950 -1.0462 0.0995 C 0 0 0 0 0 0 -3.2786 -1.5108 0.2882 C 0 0 0 0 0 0 -2.9762 -2.8842 0.1365 C 0 0 0 0 0 0 -4.0160 -3.7858 -0.1791 C 0 0 0 0 0 0 -1.5762 -3.3953 0.3417 C 0 0 0 0 0 0 -1.3891 -4.5353 0.7697 O 0 0 0 0 0 0 -0.6274 -2.5709 -0.1348 N 0 0 0 0 0 0 0.7643 -2.6658 0.0031 C 0 0 0 0 0 0 1.5752 -2.2337 -0.9850 C 0 0 0 0 0 0 1.2832 -1.6545 -2.2619 C 0 0 0 0 0 0 2.0852 -1.3042 -3.3120 C 0 0 0 0 0 0 1.2311 -0.7817 -4.3232 C 0 0 0 0 0 0 -0.0380 -0.8511 -3.8220 C 0 0 0 0 0 0 -0.0188 -1.3780 -2.5688 O 0 0 0 0 0 0 -1.3815 -0.4835 -4.3486 C 0 0 0 0 0 0 1.3238 -3.2094 1.3646 C 0 0 0 0 0 0 2.4645 -3.7200 1.3124 O 0 0 0 0 0 0 -6.8434 -4.7385 0.2047 H 0 0 0 0 0 0 -7.2455 -3.8164 -1.2518 H 0 0 0 0 0 0 -6.0525 -5.1148 -1.3312 H 0 0 0 0 0 0 -6.6294 -1.5868 -0.3703 H 0 0 0 0 0 0 -4.8159 0.0038 0.2214 H 0 0 0 0 0 0 -2.5007 -0.8133 0.5670 H 0 0 0 0 0 0 -3.7862 -4.8386 -0.2711 H 0 0 0 0 0 0 -0.9444 -1.8096 -0.7062 H 0 0 0 0 0 0 2.6330 -2.3309 -0.7810 H 0 0 0 0 0 0 3.1585 -1.4178 -3.3406 H 0 0 0 0 0 0 1.5120 -0.4068 -5.2957 H 0 0 0 0 0 0 -2.0784 -1.3140 -4.2340 H 0 0 0 0 0 0 -1.7846 0.3721 -3.8071 H 0 0 0 0 0 0 -1.3302 -0.2261 -5.4061 H 0 0 0 0 0 0 0.6695 -2.8998 2.3849 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862395 > -18.3537 > 8.13013e-05 > 1 > ZINC03862395-500 $$$$ ZINC03862396 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.8817 -6.0581 -0.6161 C 0 0 0 0 0 0 2.5666 -4.5962 -0.3815 C 0 0 0 0 0 0 3.3950 -3.8238 0.4584 C 0 0 0 0 0 0 3.1114 -2.4619 0.6724 C 0 0 0 0 0 0 2.0068 -1.8584 0.0404 C 0 0 0 0 0 0 1.1720 -2.6328 -0.7902 C 0 0 0 0 0 0 1.4505 -3.9976 -1.0024 C 0 0 0 0 0 0 1.7041 -0.4512 0.2736 C 0 0 0 0 0 0 0.6406 0.0236 1.0016 C 0 0 0 0 0 0 0.5564 1.7511 1.1244 S 0 0 0 0 0 0 2.0074 1.9139 0.1489 C 0 0 0 0 0 0 2.5242 0.6429 -0.2463 C 0 0 0 0 0 0 3.6986 0.7591 -1.0412 C 0 0 0 0 0 0 4.1751 1.9638 -1.4233 N 0 0 0 0 0 0 3.5896 3.0470 -0.9372 C 0 0 0 0 0 0 2.4997 3.1412 -0.1823 N 0 0 0 0 0 0 4.5724 -0.6084 -1.7262 S 0 0 0 0 0 0 6.2397 -0.4020 -1.0251 C 0 0 0 0 0 0 6.3906 -0.1866 0.4831 C 0 0 0 0 0 0 5.3692 0.0552 1.1645 O 0 0 0 0 0 0 2.4577 -6.6662 0.1827 H 0 0 0 0 0 0 2.4731 -6.3989 -1.5674 H 0 0 0 0 0 0 3.9603 -6.2178 -0.6363 H 0 0 0 0 0 0 4.2607 -4.2584 0.9364 H 0 0 0 0 0 0 3.7594 -1.8697 1.3057 H 0 0 0 0 0 0 0.3225 -2.1742 -1.2731 H 0 0 0 0 0 0 0.8094 -4.5772 -1.6491 H 0 0 0 0 0 0 -0.1014 -0.5754 1.5052 H 0 0 0 0 0 0 4.0269 3.9861 -1.2421 H 0 0 0 0 0 0 6.8339 -1.2714 -1.3006 H 0 0 0 0 0 0 6.6985 0.4575 -1.5113 H 0 0 0 0 0 0 7.5505 -0.2709 0.9395 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862396 > -57.3803 > 0.000135771 > 1 > ZINC03862396-501 $$$$ ZINC03862398 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2130 6.3602 -0.4629 C 0 0 0 0 0 0 -0.1593 5.6682 0.1906 O 0 0 0 0 0 0 -0.1708 4.2902 0.1562 C 0 0 0 0 0 0 -1.1469 3.5176 -0.5167 C 0 0 0 0 0 0 -1.0750 2.1115 -0.4958 C 0 0 0 0 0 0 -0.0388 1.4356 0.1857 C 0 0 0 0 0 0 0.9307 2.2136 0.8650 C 0 0 0 0 0 0 0.8606 3.6207 0.8421 C 0 0 0 0 0 0 1.9356 1.6312 1.5648 F 0 0 0 0 0 0 -0.0223 -0.0409 0.1736 C 0 0 0 0 0 0 -1.1773 -0.7797 0.4423 C 0 0 0 0 0 0 -1.1691 -2.1884 0.3641 C 0 0 0 0 0 0 0.0703 -2.8212 0.0335 C 0 0 0 0 0 0 0.2569 -4.2280 -0.0322 C 0 0 0 0 0 0 1.5036 -4.7873 -0.3676 C 0 0 0 0 0 0 2.5946 -3.9494 -0.6411 C 0 0 0 0 0 0 2.4263 -2.5566 -0.5695 C 0 0 0 0 0 0 1.1845 -1.9783 -0.2317 C 0 0 0 0 0 0 1.1309 -0.6329 -0.1807 N 0 0 0 0 0 0 -2.4833 -2.8949 0.6274 C 0 0 0 0 0 0 -2.6629 -4.0819 0.2808 O 0 0 0 0 0 0 -1.2200 6.1552 -1.5343 H 0 0 0 0 0 0 -2.1838 6.1010 -0.0383 H 0 0 0 0 0 0 -1.0730 7.4333 -0.3339 H 0 0 0 0 0 0 -1.9627 3.9735 -1.0562 H 0 0 0 0 0 0 -1.8255 1.5308 -1.0134 H 0 0 0 0 0 0 1.6109 4.1911 1.3676 H 0 0 0 0 0 0 -2.1039 -0.2891 0.7077 H 0 0 0 0 0 0 -0.5516 -4.9096 0.1785 H 0 0 0 0 0 0 1.6104 -5.8619 -0.4115 H 0 0 0 0 0 0 3.5544 -4.3711 -0.8989 H 0 0 0 0 0 0 3.2563 -1.8990 -0.7682 H 0 0 0 0 0 0 -3.4028 -2.2332 1.1634 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862398 > -14.7964 > 0.000139231 > 1 > ZINC03862398-502 $$$$ ZINC03862423 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.4134 1.2957 2.8115 C 0 0 0 0 0 0 1.9810 0.4794 1.7961 O 0 0 0 0 0 0 2.4020 1.1815 0.6999 C 0 0 0 0 0 0 3.7695 1.5044 0.5957 C 0 0 0 0 0 0 4.2538 2.2032 -0.5253 C 0 0 0 0 0 0 3.3678 2.5690 -1.5549 C 0 0 0 0 0 0 2.0019 2.2393 -1.4605 C 0 0 0 0 0 0 1.5003 1.5524 -0.3270 C 0 0 0 0 0 0 0.1341 1.1710 -0.1984 N 0 0 0 0 0 0 -0.9561 1.7158 -0.7653 C 0 0 0 0 0 0 -0.9157 2.7098 -1.4961 O 0 0 0 0 0 0 -2.3091 1.0021 -0.5259 C 0 0 2 0 0 0 -2.1087 -0.0685 -0.5946 H 0 0 0 0 0 0 -3.3194 1.3520 -1.6520 C 0 0 0 0 0 0 -4.7050 0.8072 -1.3761 C 0 0 0 0 0 0 -5.1337 0.4206 -0.1659 C 0 0 0 0 0 0 -4.2608 0.4697 1.0739 C 0 0 0 0 0 0 -2.9478 1.2691 0.8736 C 0 0 1 0 0 0 -3.1677 2.3349 0.9466 H 0 0 0 0 0 0 -2.0095 0.9176 2.0353 C 0 0 0 0 0 0 -1.2292 -0.0453 1.8599 O 0 0 0 0 0 0 -5.6837 0.7067 -2.7949 Cl 0 0 0 0 0 0 2.1916 1.8416 3.3445 H 0 0 0 0 0 0 0.6998 2.0194 2.4156 H 0 0 0 0 0 0 0.8843 0.6713 3.5317 H 0 0 0 0 0 0 4.4439 1.2095 1.3852 H 0 0 0 0 0 0 5.3023 2.4507 -0.5967 H 0 0 0 0 0 0 3.7316 3.0983 -2.4227 H 0 0 0 0 0 0 1.3497 2.5160 -2.2743 H 0 0 0 0 0 0 -0.0944 0.5142 0.5603 H 0 0 0 0 0 0 -3.4191 2.4336 -1.7523 H 0 0 0 0 0 0 -2.9576 0.9764 -2.6095 H 0 0 0 0 0 0 -6.1290 0.0206 -0.0462 H 0 0 0 0 0 0 -4.0383 -0.5586 1.3646 H 0 0 0 0 0 0 -4.8261 0.9090 1.8963 H 0 0 0 0 0 0 -2.0799 1.6142 3.0671 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862423 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -30.2261 > 0.000112815 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03862423-503 $$$$ ZINC03862424 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.2379 -0.6880 -0.3936 C 0 0 0 0 0 0 5.8376 0.4652 -0.9682 O 0 0 0 0 0 0 5.5294 0.6426 -2.2893 C 0 0 0 0 0 0 6.4586 0.2134 -3.2576 C 0 0 0 0 0 0 6.1973 0.3974 -4.6277 C 0 0 0 0 0 0 5.0060 1.0271 -5.0316 C 0 0 0 0 0 0 4.0788 1.4675 -4.0675 C 0 0 0 0 0 0 4.3234 1.2701 -2.6856 C 0 0 0 0 0 0 3.4314 1.7232 -1.6720 N 0 0 0 0 0 0 2.1087 1.9512 -1.7453 C 0 0 0 0 0 0 1.4413 1.7504 -2.7641 O 0 0 0 0 0 0 1.4253 2.5578 -0.4953 C 0 0 1 0 0 0 2.1106 3.3125 -0.1057 H 0 0 0 0 0 0 0.1139 3.2898 -0.8895 C 0 0 0 0 0 0 -0.6715 3.7598 0.3167 C 0 0 0 0 0 0 -0.4976 3.2853 1.5586 C 0 0 0 0 0 0 0.5311 2.2241 1.9006 C 0 0 0 0 0 0 1.1493 1.5389 0.6551 C 0 0 2 0 0 0 0.4516 0.7884 0.2812 H 0 0 0 0 0 0 2.4123 0.7980 1.1126 C 0 0 0 0 0 0 3.4892 1.4341 1.0644 O 0 0 0 0 0 0 -1.8098 5.0012 -0.0629 Cl 0 0 0 0 0 0 4.1803 -0.7781 -0.6448 H 0 0 0 0 0 0 5.7458 -1.5920 -0.7293 H 0 0 0 0 0 0 5.3158 -0.6397 0.6927 H 0 0 0 0 0 0 7.3753 -0.2584 -2.9379 H 0 0 0 0 0 0 6.9121 0.0625 -5.3643 H 0 0 0 0 0 0 4.8004 1.1800 -6.0805 H 0 0 0 0 0 0 3.1828 1.9642 -4.4063 H 0 0 0 0 0 0 3.7823 1.7071 -0.7046 H 0 0 0 0 0 0 0.3384 4.1369 -1.5383 H 0 0 0 0 0 0 -0.5404 2.6232 -1.4527 H 0 0 0 0 0 0 -1.0787 3.6829 2.3767 H 0 0 0 0 0 0 0.0708 1.4662 2.5354 H 0 0 0 0 0 0 1.3113 2.6981 2.4992 H 0 0 0 0 0 0 2.2849 -0.3829 1.4921 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862424 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > -30.2261 > 9.93294e-05 > 1 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > ZINC03862424-504 $$$$ ZINC03862425 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.8062 3.6421 -0.6393 C 0 0 0 0 0 0 -2.1986 3.5250 0.6399 O 0 0 0 0 0 0 -0.9132 3.0584 0.5968 C 0 0 0 0 0 0 0.1404 3.9917 0.6599 C 0 0 0 0 0 0 1.4787 3.5583 0.6458 C 0 0 0 0 0 0 1.7647 2.1826 0.5825 C 0 0 0 0 0 0 0.7152 1.2450 0.5298 C 0 0 0 0 0 0 -0.6366 1.6714 0.5247 C 0 0 0 0 0 0 -1.7371 0.7669 0.4971 N 0 0 0 0 0 0 -1.7857 -0.5082 0.0741 C 0 0 0 0 0 0 -0.8118 -1.1127 -0.3834 O 0 0 0 0 0 0 -3.1355 -1.2494 0.2434 C 0 0 2 0 0 0 -3.4911 -0.9966 1.2434 H 0 0 0 0 0 0 -2.9773 -2.7930 0.2000 C 0 0 0 0 0 0 -2.8604 -3.3169 -1.2228 C 0 0 0 0 0 0 -3.2445 -2.6303 -2.3123 C 0 0 0 0 0 0 -3.8434 -1.2345 -2.2414 C 0 0 0 0 0 0 -4.2255 -0.8332 -0.7926 C 0 0 2 0 0 0 -5.1361 -1.3730 -0.5343 H 0 0 0 0 0 0 -4.6236 0.6488 -0.6896 C 0 0 0 0 0 0 -4.4638 1.1988 0.4228 O 0 0 0 0 0 0 -2.1505 -4.8887 -1.3046 Cl 0 0 0 0 0 0 -3.8814 3.7799 -0.5235 H 0 0 0 0 0 0 -2.4103 4.5049 -1.1746 H 0 0 0 0 0 0 -2.6515 2.7568 -1.2574 H 0 0 0 0 0 0 -0.0892 5.0447 0.7205 H 0 0 0 0 0 0 2.2811 4.2792 0.6909 H 0 0 0 0 0 0 2.7885 1.8398 0.5798 H 0 0 0 0 0 0 0.9688 0.1969 0.5015 H 0 0 0 0 0 0 -2.6687 1.1686 0.6717 H 0 0 0 0 0 0 -2.1081 -3.1072 0.7792 H 0 0 0 0 0 0 -3.8448 -3.2623 0.6629 H 0 0 0 0 0 0 -3.1051 -3.0523 -3.2956 H 0 0 0 0 0 0 -4.7265 -1.1869 -2.8792 H 0 0 0 0 0 0 -3.1235 -0.5260 -2.6538 H 0 0 0 0 0 0 -5.0445 1.2218 -1.7156 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862425 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > -31.8036 > 0.000131343 > 1 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > ZINC03862425-505 $$$$ ZINC03862462 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2773 3.0489 5.8709 C 0 0 0 0 0 0 -0.1723 3.2033 5.0117 C 0 0 0 0 0 0 -0.2481 2.7586 3.6771 C 0 0 0 0 0 0 -1.4327 2.1588 3.1922 C 0 0 0 0 0 0 -2.5365 2.0061 4.0594 C 0 0 0 0 0 0 -2.4592 2.4501 5.3941 C 0 0 0 0 0 0 -1.5278 1.6752 1.7991 C 0 0 0 0 0 0 -0.4562 1.1600 1.1661 C 0 0 0 0 0 0 -0.4562 0.6529 -0.2682 C 0 0 0 0 0 0 -1.7793 0.7032 -0.9248 N 0 0 0 0 0 0 -2.6207 1.8313 -0.4988 C 0 0 0 0 0 0 -2.8244 1.8542 1.0267 C 0 0 0 0 0 0 -2.1865 -0.1353 -1.9175 C 0 0 0 0 0 0 -3.3294 -0.1063 -2.3789 O 0 0 0 0 0 0 -1.2050 -1.1229 -2.3424 C 0 0 0 0 0 0 -0.2843 -0.8607 -3.2934 C 0 0 0 0 0 0 -0.1023 0.4647 -4.0681 C 0 0 0 0 0 0 0.3097 1.4313 -3.3931 O 0 0 0 0 0 0 -1.2184 3.3904 6.8940 H 0 0 0 0 0 0 0.7344 3.6659 5.3731 H 0 0 0 0 0 0 0.6028 2.8961 3.0257 H 0 0 0 0 0 0 -3.4455 1.5420 3.7058 H 0 0 0 0 0 0 -3.3080 2.3291 6.0510 H 0 0 0 0 0 0 0.4859 1.0571 1.6828 H 0 0 0 0 0 0 -0.0600 -0.3615 -0.2332 H 0 0 0 0 0 0 0.2491 1.2470 -0.8500 H 0 0 0 0 0 0 -2.1124 2.7427 -0.8170 H 0 0 0 0 0 0 -3.5927 1.8541 -0.9933 H 0 0 0 0 0 0 -3.2608 2.8175 1.2926 H 0 0 0 0 0 0 -3.5331 1.0851 1.3342 H 0 0 0 0 0 0 -1.2251 -2.0959 -1.8822 H 0 0 0 0 0 0 0.4064 -1.6415 -3.5620 H 0 0 0 0 0 0 -0.3315 0.4106 -5.2928 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862462 > -4.6449 > 0.000182434 > 1 > ZINC03862462-506 $$$$ ZINC03862463 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7204 11.3842 4.1053 C 0 0 0 0 0 0 -1.9304 11.3043 2.9425 C 0 0 0 0 0 0 -1.8954 10.1118 2.1931 C 0 0 0 0 0 0 -2.6547 8.9912 2.6012 C 0 0 0 0 0 0 -3.4429 9.0778 3.7696 C 0 0 0 0 0 0 -3.4762 10.2705 4.5186 C 0 0 0 0 0 0 -2.6229 7.7270 1.8363 C 0 0 0 0 0 0 -1.5080 7.3242 1.1986 C 0 0 0 0 0 0 -1.3852 6.0413 0.3908 C 0 0 0 0 0 0 -2.6247 5.2391 0.3063 N 0 0 0 0 0 0 -3.8739 6.0099 0.4343 C 0 0 0 0 0 0 -3.8897 6.9047 1.6852 C 0 0 0 0 0 0 -2.6577 3.8966 0.0709 C 0 0 0 0 0 0 -3.7083 3.2535 0.1458 O 0 0 0 0 0 0 -1.3876 3.3082 -0.3265 C 0 0 0 0 0 0 -1.1693 1.9834 -0.2490 C 0 0 0 0 0 0 0.1585 1.3232 -0.6571 C 0 0 0 0 0 0 1.1759 2.0436 -0.5541 O 0 0 0 0 0 0 -2.7456 12.2984 4.6804 H 0 0 0 0 0 0 -1.3504 12.1577 2.6230 H 0 0 0 0 0 0 -1.2924 10.0705 1.2981 H 0 0 0 0 0 0 -4.0195 8.2269 4.1019 H 0 0 0 0 0 0 -4.0801 10.3275 5.4124 H 0 0 0 0 0 0 -0.5983 7.9008 1.2774 H 0 0 0 0 0 0 -0.5914 5.4687 0.8743 H 0 0 0 0 0 0 -1.0453 6.2851 -0.6163 H 0 0 0 0 0 0 -3.9608 6.6311 -0.4577 H 0 0 0 0 0 0 -4.7677 5.3844 0.4405 H 0 0 0 0 0 0 -4.7406 7.5818 1.6027 H 0 0 0 0 0 0 -4.0399 6.3111 2.5876 H 0 0 0 0 0 0 -0.5778 3.9095 -0.7106 H 0 0 0 0 0 0 -1.9423 1.3237 0.1141 H 0 0 0 0 0 0 0.0757 0.1548 -1.0871 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862463 > -5.761 > 0.000143792 > 1 > ZINC03862463-507 $$$$ ZINC03862493 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1778 0.2476 1.1898 C 0 0 0 0 0 0 -3.1759 1.5413 1.9812 C 0 0 0 0 0 0 -2.3811 1.7200 3.0487 C 0 0 0 0 0 0 -4.1339 2.6204 1.5029 C 0 0 0 0 0 0 -3.7200 3.3066 0.1751 C 0 0 1 0 0 0 -3.6146 2.5655 -0.6143 H 0 0 0 0 0 0 -4.7339 4.3557 -0.2866 C 0 0 2 0 0 0 -6.2258 4.1513 -0.1842 C 0 0 0 0 0 0 -6.7360 4.9900 -1.0824 C 0 0 0 0 0 0 -5.5548 5.6978 -1.7278 C 0 0 2 0 0 0 -5.7384 6.0777 -2.7331 H 0 0 0 0 0 0 -4.5819 4.6611 -1.6728 O 0 0 0 0 0 0 -4.8461 6.6810 -0.7524 C 0 0 2 0 0 0 -4.0370 7.2072 -1.2583 H 0 0 0 0 0 0 -4.2974 5.6871 0.3063 C 0 0 2 0 0 0 -4.6832 5.8194 1.3171 H 0 0 0 0 0 0 -2.7938 5.4572 0.3635 C 0 0 0 0 0 0 -1.9764 6.3788 0.4342 O 0 0 0 0 0 0 -2.5061 4.1315 0.3437 N 0 0 0 0 0 0 -1.1853 3.5772 0.3526 C 0 0 0 0 0 0 -0.8621 2.4768 -0.4765 C 0 0 0 0 0 0 0.4272 1.9106 -0.4476 C 0 0 0 0 0 0 1.4108 2.4365 0.4103 C 0 0 0 0 0 0 1.1035 3.5325 1.2374 C 0 0 0 0 0 0 -0.1855 4.0984 1.2091 C 0 0 0 0 0 0 -5.8218 7.7152 -0.1699 C 0 0 0 0 0 0 -5.7810 7.9473 1.0591 O 0 0 0 0 0 0 -2.9016 0.4273 0.1516 H 0 0 0 0 0 0 -2.4708 -0.4719 1.6034 H 0 0 0 0 0 0 -4.1698 -0.2041 1.2060 H 0 0 0 0 0 0 -2.3897 2.6476 3.6029 H 0 0 0 0 0 0 -1.7044 0.9481 3.3835 H 0 0 0 0 0 0 -4.2496 3.3763 2.2816 H 0 0 0 0 0 0 -5.1127 2.1544 1.3937 H 0 0 0 0 0 0 -6.7451 3.5109 0.5107 H 0 0 0 0 0 0 -7.7716 5.2135 -1.2904 H 0 0 0 0 0 0 -1.5903 2.0641 -1.1569 H 0 0 0 0 0 0 0.6612 1.0750 -1.0903 H 0 0 0 0 0 0 2.4006 2.0049 0.4297 H 0 0 0 0 0 0 1.8548 3.9450 1.8943 H 0 0 0 0 0 0 -0.4036 4.9376 1.8547 H 0 0 0 0 0 0 -6.5977 8.2746 -0.9755 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03862493 > 5_S_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_S_26_10_15_14 > 15_S_17_7_13_16 > 62.0875 > 9.31345e-05 > 1 > 5_S_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_S_26_10_15_14 > 15_S_17_7_13_16 > 5_S_19_7_4_6 > 7_R_12_5_15_8 > 10_S_12_13_9_11 > 13_S_26_10_15_14 > 15_S_17_7_13_16 > ZINC03862493-508 $$$$ ZINC03862496 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.8532 -0.0699 -2.8091 C 0 0 0 0 0 0 -1.7605 1.2387 -2.0491 C 0 0 0 0 0 0 -2.8528 1.9282 -1.6819 C 0 0 0 0 0 0 -0.3586 1.7324 -1.7368 C 0 0 0 0 0 0 0.0397 1.5635 -0.2471 C 0 0 1 0 0 0 -0.6953 2.0449 0.3987 H 0 0 0 0 0 0 0.2132 0.1070 0.1944 C 0 0 1 0 0 0 -0.9615 -0.7671 0.5466 C 0 0 0 0 0 0 -0.4890 -2.0073 0.4423 C 0 0 0 0 0 0 0.9710 -1.8802 0.0286 C 0 0 1 0 0 0 1.3773 -2.7415 -0.5020 H 0 0 0 0 0 0 0.9140 -0.6954 -0.7567 O 0 0 0 0 0 0 1.8625 -1.3041 1.1640 C 0 0 1 0 0 0 2.9044 -1.2549 0.8488 H 0 0 0 0 0 0 1.2484 0.1132 1.3090 C 0 0 1 0 0 0 0.7872 0.3214 2.2747 H 0 0 0 0 0 0 2.0785 1.3154 0.8859 C 0 0 0 0 0 0 3.2342 1.5066 1.2723 O 0 0 0 0 0 0 1.3606 2.1332 0.0766 N 0 0 0 0 0 0 1.7533 3.4517 -0.3179 C 0 0 0 0 0 0 0.8051 4.5021 -0.3161 C 0 0 0 0 0 0 1.1765 5.8017 -0.7130 C 0 0 0 0 0 0 2.4979 6.0662 -1.1160 C 0 0 0 0 0 0 3.4493 5.0305 -1.1218 C 0 0 0 0 0 0 3.0800 3.7302 -0.7261 C 0 0 0 0 0 0 2.8514 7.3158 -1.4991 F 0 0 0 0 0 0 1.7699 -2.1436 2.4471 C 0 0 0 0 0 0 1.6260 -1.5493 3.5388 O 0 0 0 0 0 0 -1.3406 -0.8655 -2.2682 H 0 0 0 0 0 0 -2.8885 -0.3772 -2.9573 H 0 0 0 0 0 0 -1.3826 0.0273 -3.7874 H 0 0 0 0 0 0 -2.7703 2.8613 -1.1444 H 0 0 0 0 0 0 -3.8458 1.5702 -1.9109 H 0 0 0 0 0 0 -0.3203 2.7810 -2.0268 H 0 0 0 0 0 0 0.3625 1.2265 -2.3806 H 0 0 0 0 0 0 -1.9399 -0.4318 0.8527 H 0 0 0 0 0 0 -0.9828 -2.9415 0.6638 H 0 0 0 0 0 0 -0.2123 4.3214 -0.0030 H 0 0 0 0 0 0 0.4500 6.5999 -0.7071 H 0 0 0 0 0 0 4.4639 5.2338 -1.4292 H 0 0 0 0 0 0 3.8241 2.9458 -0.7401 H 0 0 0 0 0 0 1.8576 -3.3842 2.3163 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03862496 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > 58.6297 > 0.000167176 > 1 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > ZINC03862496-509 $$$$ ZINC03862499 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 5.9759 -2.2766 2.5802 C 0 0 0 0 0 0 5.6502 -1.6296 1.2206 C 0 0 1 0 0 0 5.8742 -2.3584 0.4404 H 0 0 0 0 0 0 4.1420 -1.3269 1.1383 C 0 0 0 0 0 0 3.8216 -0.4006 -0.0362 C 0 0 1 0 0 0 4.0837 -0.8683 -0.9859 H 0 0 0 0 0 0 2.3920 0.0482 -0.0899 C 0 0 0 0 0 0 1.2333 -0.7292 -0.2568 C 0 0 0 0 0 0 -0.0050 -0.0548 -0.2916 C 0 0 0 0 0 0 -0.0569 1.3504 -0.1284 C 0 0 0 0 0 0 1.1183 2.1174 0.0694 C 0 0 0 0 0 0 2.3571 1.4282 0.0383 C 0 0 0 0 0 0 3.7601 1.9473 0.0997 C 0 0 0 0 0 0 4.1218 3.1201 0.0251 O 0 0 0 0 0 0 4.5729 0.8535 0.1078 N 0 0 0 0 0 0 5.9779 0.7953 0.3832 C 0 0 0 0 0 0 6.5307 -0.4104 0.9062 C 0 0 0 0 0 0 7.9264 -0.4938 1.1192 C 0 0 0 0 0 0 8.7660 0.6008 0.8518 C 0 0 0 0 0 0 8.2212 1.7948 0.3552 C 0 0 0 0 0 0 6.8386 1.8901 0.1161 C 0 0 0 0 0 0 10.0991 0.4993 1.0666 F 0 0 0 0 0 0 0.9831 3.5863 0.3520 C 0 0 0 0 0 0 1.6853 4.0953 1.2508 O 0 0 0 0 0 0 5.8641 -1.5570 3.3923 H 0 0 0 0 0 0 5.3047 -3.1109 2.7852 H 0 0 0 0 0 0 6.9896 -2.6720 2.6213 H 0 0 0 0 0 0 3.8251 -0.8270 2.0559 H 0 0 0 0 0 0 3.5647 -2.2495 1.0762 H 0 0 0 0 0 0 1.2866 -1.8017 -0.3656 H 0 0 0 0 0 0 -0.9221 -0.6079 -0.4263 H 0 0 0 0 0 0 -1.0082 1.8643 -0.1246 H 0 0 0 0 0 0 8.3774 -1.4002 1.4900 H 0 0 0 0 0 0 8.8645 2.6365 0.1479 H 0 0 0 0 0 0 6.4610 2.8175 -0.2887 H 0 0 0 0 0 0 0.0861 4.2160 -0.2527 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862499 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 38.7145 > 9.01525e-05 > 1 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > ZINC03862499-510 $$$$ ZINC03862500 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.6606 5.9622 -1.2110 C 0 0 0 0 0 0 -0.1045 5.3489 0.0860 C 0 0 2 0 0 0 -0.8055 5.5891 0.8870 H 0 0 0 0 0 0 1.2500 5.9733 0.4669 C 0 0 0 0 0 0 2.3948 5.3187 -0.3136 C 0 0 1 0 0 0 2.2799 5.4815 -1.3855 H 0 0 0 0 0 0 3.7618 5.7805 0.0923 C 0 0 0 0 0 0 4.3048 7.0754 0.0352 C 0 0 0 0 0 0 5.6380 7.2428 0.4639 C 0 0 0 0 0 0 6.3713 6.1389 0.9616 C 0 0 0 0 0 0 5.7993 4.8446 1.0409 C 0 0 0 0 0 0 4.4804 4.6855 0.5451 C 0 0 0 0 0 0 3.6450 3.4536 0.3838 C 0 0 0 0 0 0 4.0198 2.2870 0.4860 O 0 0 0 0 0 0 2.4227 3.8711 -0.0521 N 0 0 0 0 0 0 1.1974 3.1244 -0.0876 C 0 0 0 0 0 0 -0.0414 3.8245 -0.0175 C 0 0 0 0 0 0 -1.2558 3.1043 -0.0365 C 0 0 0 0 0 0 -1.2586 1.7028 -0.1361 C 0 0 0 0 0 0 -0.0422 1.0065 -0.2174 C 0 0 0 0 0 0 1.1762 1.7102 -0.1945 C 0 0 0 0 0 0 -2.4323 1.0279 -0.1591 F 0 0 0 0 0 0 6.5892 3.7438 1.6892 C 0 0 0 0 0 0 6.0092 2.9691 2.4789 O 0 0 0 0 0 0 -0.0320 5.7194 -2.0681 H 0 0 0 0 0 0 -1.6634 5.5935 -1.4267 H 0 0 0 0 0 0 -0.7229 7.0483 -1.1397 H 0 0 0 0 0 0 1.4264 5.8067 1.5313 H 0 0 0 0 0 0 1.2422 7.0544 0.3273 H 0 0 0 0 0 0 3.7291 7.9108 -0.3333 H 0 0 0 0 0 0 6.1018 8.2169 0.4312 H 0 0 0 0 0 0 7.3827 6.2725 1.3197 H 0 0 0 0 0 0 -2.1990 3.6255 0.0245 H 0 0 0 0 0 0 -0.0417 -0.0703 -0.2949 H 0 0 0 0 0 0 2.0881 1.1360 -0.2642 H 0 0 0 0 0 0 7.8256 3.7212 1.4952 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862500 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > 38.5439 > 5.17085e-05 > 1 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > ZINC03862500-511 $$$$ ZINC03862505 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.0000 1.9347 12.2509 C 0 0 0 0 0 0 -2.5911 2.1537 10.8093 C 0 0 0 0 0 0 -2.6078 3.4508 10.2582 C 0 0 0 0 0 0 -2.2350 3.6530 8.9148 C 0 0 0 0 0 0 -1.8327 2.5642 8.1104 C 0 0 0 0 0 0 -1.8369 1.2624 8.6644 C 0 0 0 0 0 0 -2.2096 1.0590 10.0075 C 0 0 0 0 0 0 -1.4495 2.8078 6.6891 C 0 0 0 0 0 0 -2.0518 3.6403 6.0150 O 0 0 0 0 0 0 -0.3237 2.0430 6.1713 C 0 0 0 0 0 0 0.7419 1.6036 6.9255 C 0 0 0 0 0 0 1.6641 0.9239 6.1787 O 0 0 0 0 0 0 1.1965 0.9339 4.8816 C 0 0 0 0 0 0 -0.0391 1.6281 4.8226 C 0 0 0 0 0 0 -0.6466 1.7273 3.5490 C 0 0 0 0 0 0 -0.0606 1.1571 2.3979 C 0 0 0 0 0 0 1.1775 0.4726 2.5099 C 0 0 0 0 0 0 1.8129 0.3598 3.7612 C 0 0 0 0 0 0 -0.7527 1.3099 1.2189 O 0 0 0 0 0 0 -0.2263 0.6971 0.0391 C 0 0 0 0 0 0 -1.1316 0.8919 -1.1845 C 0 0 0 0 0 0 -2.3153 1.2584 -1.0087 O 0 0 0 0 0 0 -4.0734 1.7540 12.3125 H 0 0 0 0 0 0 -2.4812 1.0756 12.6770 H 0 0 0 0 0 0 -2.7623 2.8074 12.8597 H 0 0 0 0 0 0 -2.9123 4.2960 10.8586 H 0 0 0 0 0 0 -2.2586 4.6499 8.4959 H 0 0 0 0 0 0 -1.5650 0.4113 8.0556 H 0 0 0 0 0 0 -2.2098 0.0580 10.4146 H 0 0 0 0 0 0 0.9770 1.6947 7.9768 H 0 0 0 0 0 0 -1.5874 2.2475 3.4397 H 0 0 0 0 0 0 1.6517 0.0303 1.6462 H 0 0 0 0 0 0 2.7536 -0.1567 3.8602 H 0 0 0 0 0 0 -0.1105 -0.3764 0.1898 H 0 0 0 0 0 0 0.7518 1.1185 -0.1954 H 0 0 0 0 0 0 -0.6154 0.6405 -2.2969 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862505 > 24.4122 > 8.88953e-05 > 1 > ZINC03862505-512 $$$$ ZINC03862506 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5156 2.1881 0.8349 C 0 0 0 0 0 0 2.4623 1.7487 -0.0090 O 0 0 0 0 0 0 1.2522 2.4090 0.0593 C 0 0 0 0 0 0 0.9833 3.4647 0.9652 C 0 0 0 0 0 0 -0.2765 4.0921 0.9797 C 0 0 0 0 0 0 -1.3026 3.6786 0.1006 C 0 0 0 0 0 0 -1.0258 2.6380 -0.8174 C 0 0 0 0 0 0 0.2321 2.0059 -0.8314 C 0 0 0 0 0 0 0.5179 0.7300 -1.9620 Cl 0 0 0 0 0 0 -2.5586 4.3647 0.1178 N 0 0 0 0 0 0 -3.7332 3.6699 0.0698 C 0 0 0 0 0 0 -3.8153 2.4370 0.0930 O 0 0 0 0 0 0 -4.9868 4.4989 -0.0108 C 0 0 0 0 0 0 -6.2370 3.8671 -0.2091 C 0 0 0 0 0 0 -7.4138 4.6291 -0.3138 C 0 0 0 0 0 0 -7.3425 6.0293 -0.2277 C 0 0 0 0 0 0 -6.1014 6.6630 -0.0270 C 0 0 0 0 0 0 -4.9044 5.9125 0.1020 C 0 0 0 0 0 0 -3.5522 6.5133 0.3152 C 0 0 0 0 0 0 -2.5104 5.7391 0.2849 N 0 0 0 0 0 0 -3.2661 8.0442 0.6203 C 0 0 0 0 0 0 -4.2417 8.7972 0.8331 O 0 0 0 0 0 0 4.4041 1.5870 0.6425 H 0 0 0 0 0 0 3.7744 3.2300 0.6406 H 0 0 0 0 0 0 3.2587 2.0684 1.8882 H 0 0 0 0 0 0 1.7263 3.8232 1.6597 H 0 0 0 0 0 0 -0.4540 4.9067 1.6694 H 0 0 0 0 0 0 -1.7787 2.3156 -1.5208 H 0 0 0 0 0 0 -6.2918 2.7905 -0.2867 H 0 0 0 0 0 0 -8.3655 4.1419 -0.4665 H 0 0 0 0 0 0 -8.2371 6.6277 -0.3152 H 0 0 0 0 0 0 -6.0968 7.7402 0.0206 H 0 0 0 0 0 0 -2.0637 8.3959 0.6568 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862506 > 78.9631 > 5.92634e-05 > 1 > ZINC03862506-513 $$$$ ZINC03862508 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0872 -0.4453 0.6890 C 0 0 0 0 0 0 0.0219 0.1328 -0.0741 N 0 0 0 0 0 0 -0.0232 1.6000 -0.2440 C 0 0 1 0 0 0 -0.4397 1.9933 0.6840 H 0 0 0 0 0 0 1.3823 2.2468 -0.4017 C 0 0 2 0 0 0 1.2712 3.2193 -0.8817 H 0 0 0 0 0 0 2.3203 1.3915 -1.2477 C 0 0 0 0 0 0 3.3856 1.9958 -1.9499 C 0 0 0 0 0 0 4.2376 1.2177 -2.7554 C 0 0 0 0 0 0 4.0274 -0.1696 -2.8635 C 0 0 0 0 0 0 2.9670 -0.7767 -2.1625 C 0 0 0 0 0 0 2.1034 -0.0042 -1.3523 C 0 0 0 0 0 0 0.9820 -0.6685 -0.5926 C 0 0 0 0 0 0 0.9351 -1.9023 -0.5197 O 0 0 0 0 0 0 2.0502 2.5191 0.9610 C 0 0 0 0 0 0 1.9007 1.6732 1.8708 O 0 0 0 0 0 0 -0.9632 2.0349 -1.3790 C 0 0 0 0 0 0 -0.8187 1.4867 -2.6748 C 0 0 0 0 0 0 -1.6741 1.8752 -3.7228 C 0 0 0 0 0 0 -2.6898 2.8186 -3.4868 C 0 0 0 0 0 0 -2.8414 3.3748 -2.2035 C 0 0 0 0 0 0 -1.9808 2.9978 -1.1529 C 0 0 0 0 0 0 -2.1829 3.5614 0.0796 O 0 0 0 0 0 0 -1.3616 4.6929 0.3306 C 0 0 0 0 0 0 -1.8980 0.2681 0.8376 H 0 0 0 0 0 0 -1.5063 -1.3148 0.1815 H 0 0 0 0 0 0 -0.7284 -0.7582 1.6702 H 0 0 0 0 0 0 3.5533 3.0592 -1.8487 H 0 0 0 0 0 0 5.0567 1.6872 -3.2787 H 0 0 0 0 0 0 4.6851 -0.7706 -3.4730 H 0 0 0 0 0 0 2.8183 -1.8442 -2.2379 H 0 0 0 0 0 0 -0.0395 0.7678 -2.8769 H 0 0 0 0 0 0 -1.5464 1.4476 -4.7063 H 0 0 0 0 0 0 -3.3499 3.1169 -4.2872 H 0 0 0 0 0 0 -3.6208 4.0982 -2.0175 H 0 0 0 0 0 0 -1.4559 5.4378 -0.4606 H 0 0 0 0 0 0 -1.6627 5.1594 1.2682 H 0 0 0 0 0 0 -0.3111 4.4202 0.4244 H 0 0 0 0 0 0 2.6631 3.6038 1.0776 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862508 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 39.8754 > 0.000124029 > 1 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > ZINC03862508-514 $$$$ ZINC03862510 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4336 3.9246 0.3287 C 0 0 0 0 0 0 1.3642 3.1769 -0.3363 N 0 0 0 0 0 0 1.4464 1.7048 -0.2175 C 0 0 1 0 0 0 1.9311 1.4862 0.7363 H 0 0 0 0 0 0 0.0458 1.0317 -0.1668 C 0 0 2 0 0 0 0.1558 -0.0355 -0.3608 H 0 0 0 0 0 0 -0.8907 1.6368 -1.2090 C 0 0 0 0 0 0 -1.9267 0.8605 -1.7710 C 0 0 0 0 0 0 -2.7717 1.4094 -2.7535 C 0 0 0 0 0 0 -2.5837 2.7379 -3.1792 C 0 0 0 0 0 0 -1.5530 3.5173 -2.6181 C 0 0 0 0 0 0 -0.6967 2.9748 -1.6328 C 0 0 0 0 0 0 0.3890 3.8239 -1.0184 C 0 0 0 0 0 0 0.3966 5.0463 -1.2050 O 0 0 0 0 0 0 -0.6185 1.1360 1.2235 C 0 0 0 0 0 0 -0.2579 2.0616 1.9855 O 0 0 0 0 0 0 2.3314 1.0540 -1.2903 C 0 0 0 0 0 0 2.4714 1.5957 -2.5881 C 0 0 0 0 0 0 3.2905 0.9591 -3.5383 C 0 0 0 0 0 0 3.9761 -0.2241 -3.2054 C 0 0 0 0 0 0 3.8433 -0.7862 -1.9121 C 0 0 0 0 0 0 3.0190 -0.1372 -0.9713 C 0 0 0 0 0 0 4.4742 -1.9405 -1.5006 O 0 0 0 0 0 0 5.2560 -2.6495 -2.4488 C 0 0 0 0 0 0 3.3032 3.2978 0.5254 H 0 0 0 0 0 0 2.7705 4.7700 -0.2723 H 0 0 0 0 0 0 2.0659 4.3044 1.2827 H 0 0 0 0 0 0 -2.0786 -0.1526 -1.4251 H 0 0 0 0 0 0 -3.5691 0.8117 -3.1684 H 0 0 0 0 0 0 -3.2369 3.1640 -3.9255 H 0 0 0 0 0 0 -1.4223 4.5414 -2.9363 H 0 0 0 0 0 0 1.9473 2.4948 -2.8733 H 0 0 0 0 0 0 3.3875 1.3801 -4.5277 H 0 0 0 0 0 0 4.5937 -0.6823 -3.9612 H 0 0 0 0 0 0 2.9081 -0.5662 0.0146 H 0 0 0 0 0 0 6.0992 -2.0511 -2.7960 H 0 0 0 0 0 0 5.6592 -3.5477 -1.9815 H 0 0 0 0 0 0 4.6565 -2.9632 -3.3044 H 0 0 0 0 0 0 -1.4545 0.2524 1.5161 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862510 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 37.325 > 7.9498e-05 > 1 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > ZINC03862510-515 $$$$ ZINC03862511 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.1065 0.3760 -0.7405 C 0 0 0 0 0 0 5.6817 0.5501 -0.4181 N 0 0 0 0 0 0 5.2143 1.8898 0.0277 C 0 0 2 0 0 0 5.2649 1.8049 1.1134 H 0 0 0 0 0 0 3.7090 2.1600 -0.2754 C 0 0 2 0 0 0 3.3893 3.0246 0.3069 H 0 0 0 0 0 0 2.8763 0.9547 0.1404 C 0 0 0 0 0 0 1.5493 1.1247 0.5907 C 0 0 0 0 0 0 0.7906 0.0103 0.9946 C 0 0 0 0 0 0 1.3563 -1.2778 0.9495 C 0 0 0 0 0 0 2.6796 -1.4501 0.4973 C 0 0 0 0 0 0 3.4528 -0.3375 0.0931 C 0 0 0 0 0 0 4.8626 -0.5339 -0.4129 C 0 0 0 0 0 0 5.2519 -1.6736 -0.6952 O 0 0 0 0 0 0 3.3820 2.4589 -1.7546 C 0 0 0 0 0 0 3.9143 1.7452 -2.6351 O 0 0 0 0 0 0 6.1213 3.0842 -0.3184 C 0 0 0 0 0 0 6.5261 3.9701 0.7053 C 0 0 0 0 0 0 7.3574 5.0694 0.4124 C 0 0 0 0 0 0 7.7862 5.2982 -0.9080 C 0 0 0 0 0 0 7.3806 4.4290 -1.9365 C 0 0 0 0 0 0 6.5522 3.3288 -1.6428 C 0 0 0 0 0 0 8.5897 6.3533 -1.1848 F 0 0 0 0 0 0 7.4737 -0.6224 -0.5003 H 0 0 0 0 0 0 7.2592 0.5353 -1.8081 H 0 0 0 0 0 0 7.7399 1.0707 -0.1908 H 0 0 0 0 0 0 1.1124 2.1136 0.6024 H 0 0 0 0 0 0 -0.2281 0.1462 1.3249 H 0 0 0 0 0 0 0.7727 -2.1357 1.2474 H 0 0 0 0 0 0 3.1033 -2.4428 0.4486 H 0 0 0 0 0 0 6.1959 3.8122 1.7210 H 0 0 0 0 0 0 7.6632 5.7434 1.1975 H 0 0 0 0 0 0 7.6936 4.6090 -2.9535 H 0 0 0 0 0 0 6.2293 2.6765 -2.4433 H 0 0 0 0 0 0 2.5914 3.4033 -1.9741 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862511 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > 35.5213 > 0.000127013 > 1 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > ZINC03862511-516 $$$$ ZINC03862514 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3348 -2.4336 0.6574 C 0 0 0 0 0 0 -1.0773 -1.7374 0.3726 N 0 0 0 0 0 0 0.1420 -2.3581 0.9236 C 0 0 1 0 0 0 -0.0044 -3.4397 0.9067 H 0 0 0 0 0 0 1.3563 -2.1036 -0.0139 C 0 0 1 0 0 0 1.1515 -2.6167 -0.9540 H 0 0 0 0 0 0 1.4584 -0.6193 -0.4137 C 0 0 0 0 0 0 2.6810 0.0231 -0.7295 C 0 0 0 0 0 0 2.7055 1.3771 -1.1107 C 0 0 0 0 0 0 1.5064 2.1046 -1.2033 C 0 0 0 0 0 0 0.2822 1.4703 -0.9233 C 0 0 0 0 0 0 0.2460 0.1116 -0.5338 C 0 0 0 0 0 0 -1.0854 -0.5581 -0.2928 C 0 0 0 0 0 0 -2.1286 -0.0197 -0.6777 O 0 0 0 0 0 0 2.6380 -2.7853 0.5275 C 0 0 0 0 0 0 3.5029 -2.1174 1.1356 O 0 0 0 0 0 0 0.3675 -1.9801 2.3995 C 0 0 0 0 0 0 0.1220 -0.6766 2.8937 C 0 0 0 0 0 0 0.3281 -0.3765 4.2546 C 0 0 0 0 0 0 0.7869 -1.3717 5.1361 C 0 0 0 0 0 0 1.0453 -2.6673 4.6548 C 0 0 0 0 0 0 0.8363 -2.9679 3.2949 C 0 0 0 0 0 0 0.9764 -1.0820 6.4462 F 0 0 0 0 0 0 -3.0592 -1.7529 1.1068 H 0 0 0 0 0 0 -2.7625 -2.8268 -0.2651 H 0 0 0 0 0 0 -2.1991 -3.2641 1.3506 H 0 0 0 0 0 0 3.6171 -0.5142 -0.6719 H 0 0 0 0 0 0 3.6505 1.8508 -1.3301 H 0 0 0 0 0 0 1.5248 3.1430 -1.4976 H 0 0 0 0 0 0 -0.6385 2.0282 -1.0154 H 0 0 0 0 0 0 -0.2069 0.1122 2.2369 H 0 0 0 0 0 0 0.1457 0.6213 4.6221 H 0 0 0 0 0 0 1.4195 -3.4269 5.3233 H 0 0 0 0 0 0 1.0710 -3.9572 2.9264 H 0 0 0 0 0 0 2.6960 -4.0232 0.3518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862514 > 3_S_2_17_5_4 > 5_R_15_3_7_6 > 41.404 > 0.000118278 > 1 > 3_S_2_17_5_4 > 5_R_15_3_7_6 > 3_S_2_17_5_4 > 5_R_15_3_7_6 > ZINC03862514-517 $$$$ ZINC03862515 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.6595 -2.0970 -1.8742 C 0 0 0 0 0 0 2.6508 -2.3063 -0.7703 C 0 0 0 0 0 0 2.8390 -3.5669 -0.1254 C 0 0 0 0 0 0 3.7781 -3.5318 0.8679 C 0 0 0 0 0 0 4.4536 -1.9418 1.0469 S 0 0 0 0 0 0 3.4676 -1.3191 -0.2616 C 0 0 0 0 0 0 3.5294 0.1368 -0.6995 C 0 0 1 0 0 0 2.9599 0.1886 -1.6260 H 0 0 0 0 0 0 2.7791 1.1275 0.2425 C 0 0 2 0 0 0 1.7390 0.8093 0.3169 H 0 0 0 0 0 0 2.8200 2.5270 -0.3582 C 0 0 0 0 0 0 1.7578 3.4303 -0.1382 C 0 0 0 0 0 0 1.7889 4.7136 -0.7151 C 0 0 0 0 0 0 2.8822 5.0980 -1.5141 C 0 0 0 0 0 0 3.9450 4.1991 -1.7323 C 0 0 0 0 0 0 3.9229 2.9058 -1.1616 C 0 0 0 0 0 0 5.0788 1.9570 -1.3803 C 0 0 0 0 0 0 6.1377 2.3904 -1.8514 O 0 0 0 0 0 0 4.8566 0.6362 -1.1489 N 0 0 0 0 0 0 5.9089 -0.3416 -1.4661 C 0 0 0 0 0 0 3.3310 1.2308 1.6815 C 0 0 0 0 0 0 4.5694 1.3266 1.8386 O 0 0 0 0 0 0 2.1590 -1.8306 -2.8055 H 0 0 0 0 0 0 1.0700 -2.9943 -2.0608 H 0 0 0 0 0 0 0.9631 -1.2952 -1.6265 H 0 0 0 0 0 0 2.2758 -4.4456 -0.4023 H 0 0 0 0 0 0 4.1060 -4.3223 1.5243 H 0 0 0 0 0 0 0.9316 3.1371 0.4944 H 0 0 0 0 0 0 0.9798 5.4040 -0.5308 H 0 0 0 0 0 0 2.9145 6.0860 -1.9476 H 0 0 0 0 0 0 4.7902 4.5050 -2.3318 H 0 0 0 0 0 0 6.5989 0.0100 -2.2337 H 0 0 0 0 0 0 6.4922 -0.5451 -0.5680 H 0 0 0 0 0 0 5.4988 -1.2805 -1.8351 H 0 0 0 0 0 0 2.4854 1.2412 2.6049 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862515 > 7_R_19_6_9_8 > 9_S_21_7_11_10 > 37.056 > 5.51966e-05 > 1 > 7_R_19_6_9_8 > 9_S_21_7_11_10 > 7_R_19_6_9_8 > 9_S_21_7_11_10 > ZINC03862515-518 $$$$ ZINC03862516 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.0515 4.4877 -0.2456 C 0 0 0 0 0 0 -1.0476 3.4144 0.0507 C 0 0 0 0 0 0 -1.3871 2.0336 0.1827 C 0 0 0 0 0 0 -0.3061 1.2324 0.4309 C 0 0 0 0 0 0 1.1655 2.1541 0.5002 S 0 0 0 0 0 0 0.2987 3.6485 0.2174 C 0 0 0 0 0 0 0.9998 4.9874 0.1227 C 0 0 2 0 0 0 0.2703 5.7463 0.4094 H 0 0 0 0 0 0 1.4171 5.3212 -1.3373 C 0 0 2 0 0 0 0.6688 4.9131 -2.0170 H 0 0 0 0 0 0 2.7768 4.7227 -1.6852 C 0 0 0 0 0 0 3.0863 4.3952 -3.0228 C 0 0 0 0 0 0 4.3275 3.8140 -3.3427 C 0 0 0 0 0 0 5.2650 3.5561 -2.3251 C 0 0 0 0 0 0 4.9612 3.8847 -0.9892 C 0 0 0 0 0 0 3.7166 4.4670 -0.6567 C 0 0 0 0 0 0 3.4110 4.8394 0.7731 C 0 0 0 0 0 0 4.3155 4.8415 1.6172 O 0 0 0 0 0 0 2.1195 5.1094 1.0798 N 0 0 0 0 0 0 1.7486 5.5167 2.4371 C 0 0 0 0 0 0 1.4476 6.8400 -1.6160 C 0 0 0 0 0 0 1.6773 7.6152 -0.6601 O 0 0 0 0 0 0 -1.7430 5.0903 -1.1013 H 0 0 0 0 0 0 -3.0316 4.0718 -0.4769 H 0 0 0 0 0 0 -2.1688 5.1611 0.6034 H 0 0 0 0 0 0 -2.4030 1.6804 0.0833 H 0 0 0 0 0 0 -0.2747 0.1622 0.5639 H 0 0 0 0 0 0 2.3690 4.6127 -3.8020 H 0 0 0 0 0 0 4.5592 3.5776 -4.3700 H 0 0 0 0 0 0 6.2209 3.1180 -2.5685 H 0 0 0 0 0 0 5.6890 3.6981 -0.2130 H 0 0 0 0 0 0 2.2687 4.9220 3.1888 H 0 0 0 0 0 0 2.0111 6.5651 2.5834 H 0 0 0 0 0 0 0.6795 5.4058 2.6170 H 0 0 0 0 0 0 1.1849 7.2027 -2.7846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862516 > 7_S_19_6_9_8 > 9_S_21_7_11_10 > 30.5354 > 0.000112341 > 1 > 7_S_19_6_9_8 > 9_S_21_7_11_10 > 7_S_19_6_9_8 > 9_S_21_7_11_10 > ZINC03862516-519 $$$$ ZINC03862518 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6040 5.2182 -2.2931 C 0 0 0 0 0 0 -1.4260 4.4167 -2.7598 C 0 0 0 0 0 0 -0.9491 4.4549 -4.1054 C 0 0 0 0 0 0 0.1518 3.6708 -4.3140 C 0 0 0 0 0 0 0.6478 2.8771 -2.8516 S 0 0 0 0 0 0 -0.6753 3.5904 -1.9511 C 0 0 0 0 0 0 -0.8878 3.3082 -0.4729 C 0 0 2 0 0 0 -1.8968 3.6322 -0.2181 H 0 0 0 0 0 0 0.0238 4.0908 0.5151 C 0 0 1 0 0 0 -0.3827 3.9363 1.5151 H 0 0 0 0 0 0 1.4338 3.4774 0.5943 C 0 0 0 0 0 0 2.5981 4.2289 0.8880 C 0 0 0 0 0 0 3.8559 3.6036 0.9697 C 0 0 0 0 0 0 3.9661 2.2153 0.7786 C 0 0 0 0 0 0 2.8132 1.4533 0.5139 C 0 0 0 0 0 0 1.5449 2.0715 0.4239 C 0 0 0 0 0 0 0.3174 1.2244 0.1861 C 0 0 0 0 0 0 0.3725 -0.0017 0.3340 O 0 0 0 0 0 0 -0.8158 1.8615 -0.1959 N 0 0 0 0 0 0 -2.0387 1.0984 -0.4585 C 0 0 0 0 0 0 -0.0723 5.6220 0.2958 C 0 0 0 0 0 0 0.7923 6.2232 -0.3796 O 0 0 0 0 0 0 -2.2987 5.9727 -1.5670 H 0 0 0 0 0 0 -3.0858 5.7431 -3.1168 H 0 0 0 0 0 0 -3.3551 4.5876 -1.8192 H 0 0 0 0 0 0 -1.4189 5.0662 -4.8613 H 0 0 0 0 0 0 0.7223 3.5352 -5.2185 H 0 0 0 0 0 0 2.5394 5.2971 1.0419 H 0 0 0 0 0 0 4.7326 4.1979 1.1780 H 0 0 0 0 0 0 4.9307 1.7351 0.8416 H 0 0 0 0 0 0 2.8998 0.3844 0.3828 H 0 0 0 0 0 0 -1.8339 0.2682 -1.1358 H 0 0 0 0 0 0 -2.4343 0.6915 0.4723 H 0 0 0 0 0 0 -2.8143 1.7090 -0.9212 H 0 0 0 0 0 0 -1.0699 6.1746 0.8137 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862518 > 7_S_19_6_9_8 > 9_R_21_7_11_10 > 39.5465 > 0.000102978 > 1 > 7_S_19_6_9_8 > 9_R_21_7_11_10 > 7_S_19_6_9_8 > 9_R_21_7_11_10 > ZINC03862518-520 $$$$ ZINC03862548 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 8.7695 -4.5881 0.6030 C 0 0 0 0 0 0 7.4295 -4.2973 0.0239 C 0 0 0 0 0 0 7.1460 -4.5133 -1.2646 N 0 0 0 0 0 0 5.8405 -4.1572 -1.5782 N 0 0 0 0 0 0 5.1790 -3.6710 -0.5185 C 0 0 0 0 0 0 6.0984 -3.6641 0.9811 S 0 0 0 0 0 0 3.4992 -3.1517 -0.5541 S 0 0 0 0 0 0 3.6033 -1.3915 -0.3779 C 0 0 0 0 0 0 2.4534 -0.6531 -0.1175 C 0 0 0 0 0 0 2.5361 0.7470 0.0310 C 0 0 0 0 0 0 3.8282 1.3511 -0.0842 C 0 0 0 0 0 0 4.0763 2.7398 0.0806 C 0 0 0 0 0 0 5.3720 3.2730 -0.0482 C 0 0 0 0 0 0 6.4511 2.4259 -0.3398 C 0 0 0 0 0 0 6.2223 1.0480 -0.4907 C 0 0 0 0 0 0 4.9298 0.4963 -0.3632 C 0 0 0 0 0 0 4.8200 -0.8398 -0.5026 N 0 0 0 0 0 0 1.2429 1.4808 0.3048 C 0 0 0 0 0 0 1.1327 2.7025 0.0677 O 0 0 0 0 0 0 9.5456 -4.1258 -0.0067 H 0 0 0 0 0 0 8.8382 -4.1940 1.6167 H 0 0 0 0 0 0 8.9357 -5.6647 0.6295 H 0 0 0 0 0 0 1.4874 -1.1307 -0.0243 H 0 0 0 0 0 0 3.2770 3.4265 0.3110 H 0 0 0 0 0 0 5.5246 4.3359 0.0766 H 0 0 0 0 0 0 7.4471 2.8296 -0.4438 H 0 0 0 0 0 0 7.0431 0.3854 -0.7112 H 0 0 0 0 0 0 0.2783 0.8118 0.7411 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03862548 > -42.349 > 6.74206e-05 > 1 > ZINC03862548-521 $$$$ ZINC03862555 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.6989 7.3587 2.7030 C 0 0 0 0 0 0 5.3772 6.6302 3.6979 C 0 0 0 0 0 0 5.0388 5.2841 3.9341 C 0 0 0 0 0 0 4.0258 4.6609 3.1792 C 0 0 0 0 0 0 3.3440 5.3886 2.1738 C 0 0 0 0 0 0 3.6854 6.7402 1.9460 C 0 0 0 0 0 0 2.2350 4.7430 1.3401 C 0 0 0 0 0 0 2.5775 3.6190 0.4326 N 0 0 0 0 0 0 1.5219 2.6728 0.1658 C 0 0 0 0 0 0 0.1693 3.0976 0.1837 C 0 0 0 0 0 0 -0.8930 2.1940 -0.0327 C 0 0 0 0 0 0 -0.6030 0.8341 -0.2670 C 0 0 0 0 0 0 0.7313 0.3892 -0.3009 C 0 0 0 0 0 0 1.7812 1.3034 -0.0972 C 0 0 0 0 0 0 3.4346 0.7374 -0.2129 S 0 0 0 0 0 0 4.1859 2.2267 -0.8962 C 0 0 0 0 0 0 3.8111 3.5040 -0.1395 C 0 0 0 0 0 0 4.6477 4.4090 -0.1487 O 0 0 0 0 0 0 -2.3167 2.6803 -0.0141 C 0 0 0 0 0 0 -2.5284 3.8950 0.1995 O 0 0 0 0 0 0 3.6386 3.0104 3.5142 Cl 0 0 0 0 0 0 4.9567 8.3909 2.5156 H 0 0 0 0 0 0 6.1563 7.1015 4.2784 H 0 0 0 0 0 0 5.5560 4.7224 4.6973 H 0 0 0 0 0 0 3.1755 7.3052 1.1792 H 0 0 0 0 0 0 1.7512 5.5137 0.7394 H 0 0 0 0 0 0 1.4857 4.4103 2.0603 H 0 0 0 0 0 0 -0.0952 4.1309 0.3550 H 0 0 0 0 0 0 -1.4183 0.1432 -0.4293 H 0 0 0 0 0 0 0.9441 -0.6506 -0.4962 H 0 0 0 0 0 0 5.2691 2.1071 -0.8986 H 0 0 0 0 0 0 3.8692 2.3382 -1.9330 H 0 0 0 0 0 0 -3.2349 1.8556 -0.2167 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862555 > 14.5578 > 9.47613e-05 > 1 > ZINC03862555-522 $$$$ ZINC03862557 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7515 6.9081 3.7267 C 0 0 0 0 0 0 3.7879 6.0441 4.8382 C 0 0 0 0 0 0 3.1530 4.7886 4.7718 C 0 0 0 0 0 0 2.4839 4.3950 3.5975 C 0 0 0 0 0 0 2.4491 5.2556 2.4784 C 0 0 0 0 0 0 3.0821 6.5158 2.5508 C 0 0 0 0 0 0 1.7149 4.8389 1.2044 C 0 0 0 0 0 0 2.1310 3.5941 0.5111 N 0 0 0 0 0 0 1.1069 2.9055 -0.2359 C 0 0 0 0 0 0 0.0341 3.6363 -0.8065 C 0 0 0 0 0 0 -1.0068 2.9944 -1.5111 C 0 0 0 0 0 0 -0.9824 1.5911 -1.6471 C 0 0 0 0 0 0 0.0769 0.8440 -1.1004 C 0 0 0 0 0 0 1.1152 1.4981 -0.4119 C 0 0 0 0 0 0 2.4563 0.5519 0.1995 S 0 0 0 0 0 0 3.7705 1.7680 -0.0105 C 0 0 0 0 0 0 3.4217 3.1528 0.5425 C 0 0 0 0 0 0 4.3687 3.8402 0.9304 O 0 0 0 0 0 0 -2.1268 3.8014 -2.1094 C 0 0 0 0 0 0 -2.1099 5.0442 -1.9628 O 0 0 0 0 0 0 1.8743 3.1867 3.5509 F 0 0 0 0 0 0 4.2387 7.8713 3.7724 H 0 0 0 0 0 0 4.3022 6.3422 5.7396 H 0 0 0 0 0 0 3.1756 4.1204 5.6192 H 0 0 0 0 0 0 3.0620 7.1819 1.7006 H 0 0 0 0 0 0 1.7660 5.6535 0.4814 H 0 0 0 0 0 0 0.6670 4.7541 1.4962 H 0 0 0 0 0 0 -0.0192 4.7125 -0.7297 H 0 0 0 0 0 0 -1.7823 1.1011 -2.1844 H 0 0 0 0 0 0 0.0950 -0.2281 -1.2228 H 0 0 0 0 0 0 4.6745 1.3984 0.4729 H 0 0 0 0 0 0 3.9894 1.8703 -1.0732 H 0 0 0 0 0 0 -3.0302 3.2029 -2.7337 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862557 > 14.327 > 0.000171821 > 1 > ZINC03862557-523 $$$$ ZINC03862559 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2608 3.4988 -3.8022 C 0 0 0 0 0 0 0.0169 3.0163 -3.4584 C 0 0 0 0 0 0 0.1751 2.1693 -2.3440 C 0 0 0 0 0 0 -0.9439 1.8050 -1.5656 C 0 0 0 0 0 0 -2.2234 2.2870 -1.9166 C 0 0 0 0 0 0 -2.3812 3.1333 -3.0311 C 0 0 0 0 0 0 -0.7814 0.8793 -0.3619 C 0 0 0 0 0 0 -1.2900 1.3831 0.9347 N 0 0 0 0 0 0 -2.0289 0.4646 1.7628 C 0 0 0 0 0 0 -1.7216 -0.9185 1.7397 C 0 0 0 0 0 0 -2.4558 -1.8501 2.5052 C 0 0 0 0 0 0 -3.5182 -1.3932 3.3125 C 0 0 0 0 0 0 -3.8301 -0.0224 3.3666 C 0 0 0 0 0 0 -3.0835 0.8964 2.6065 C 0 0 0 0 0 0 -3.4433 2.6061 2.7415 S 0 0 0 0 0 0 -1.7745 3.2577 2.5252 C 0 0 0 0 0 0 -1.0420 2.6677 1.3170 C 0 0 0 0 0 0 -0.1949 3.3833 0.7785 O 0 0 0 0 0 0 -2.1065 -3.3126 2.4585 C 0 0 0 0 0 0 -1.1595 -3.6757 1.7257 O 0 0 0 0 0 0 -1.3813 4.1490 -4.6559 H 0 0 0 0 0 0 0.8780 3.2967 -4.0467 H 0 0 0 0 0 0 1.1589 1.8074 -2.0827 H 0 0 0 0 0 0 -3.0863 2.0063 -1.3291 H 0 0 0 0 0 0 -3.3626 3.5005 -3.2927 H 0 0 0 0 0 0 -1.2897 -0.0417 -0.6477 H 0 0 0 0 0 0 0.2702 0.6201 -0.2338 H 0 0 0 0 0 0 -0.9079 -1.3037 1.1420 H 0 0 0 0 0 0 -4.0798 -2.1090 3.8963 H 0 0 0 0 0 0 -4.6330 0.3196 4.0016 H 0 0 0 0 0 0 -1.8262 4.3419 2.4278 H 0 0 0 0 0 0 -1.1908 3.0391 3.4191 H 0 0 0 0 0 0 -2.7733 -4.1104 3.1535 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862559 > 16.3541 > 0.000107247 > 1 > ZINC03862559-524 $$$$ ZINC03862560 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.0590 -0.7976 -1.1600 C 0 0 0 0 0 0 6.7593 -1.1048 -1.0300 C 0 0 0 0 0 0 6.0871 -1.4508 0.2881 C 0 0 0 0 0 0 4.9748 -0.5305 0.5943 N 0 0 0 0 0 0 5.1874 0.4067 1.6566 C 0 0 0 0 0 0 5.6550 -0.0576 2.9086 C 0 0 0 0 0 0 5.9241 0.8366 3.9672 C 0 0 0 0 0 0 5.7213 2.2186 3.7680 C 0 0 0 0 0 0 5.2508 2.6985 2.5311 C 0 0 0 0 0 0 4.9886 1.7976 1.4821 C 0 0 0 0 0 0 4.3274 2.4098 -0.0233 S 0 0 0 0 0 0 2.7566 1.6479 0.1706 C 0 0 0 0 0 0 1.6297 2.4718 0.3616 C 0 0 0 0 0 0 0.3580 1.9004 0.5527 C 0 0 0 0 0 0 0.2125 0.5011 0.5502 C 0 0 0 0 0 0 1.3397 -0.3225 0.3622 C 0 0 0 0 0 0 2.6278 0.2354 0.1889 C 0 0 0 0 0 0 3.7905 -0.6962 -0.0645 C 0 0 0 0 0 0 3.5978 -1.6372 -0.8429 O 0 0 0 0 0 0 6.4218 0.3204 5.2897 C 0 0 0 0 0 0 6.5963 -0.9115 5.4224 O 0 0 0 0 0 0 8.4823 -0.5620 -2.1251 H 0 0 0 0 0 0 8.7173 -0.7742 -0.3028 H 0 0 0 0 0 0 6.1279 -1.1189 -1.9076 H 0 0 0 0 0 0 6.8460 -1.4381 1.0706 H 0 0 0 0 0 0 5.7307 -2.4816 0.2484 H 0 0 0 0 0 0 5.8128 -1.1126 3.0841 H 0 0 0 0 0 0 5.9261 2.9013 4.5807 H 0 0 0 0 0 0 5.0858 3.7561 2.3948 H 0 0 0 0 0 0 1.7456 3.5456 0.3680 H 0 0 0 0 0 0 -0.5025 2.5355 0.7024 H 0 0 0 0 0 0 -0.7622 0.0570 0.6923 H 0 0 0 0 0 0 1.2191 -1.3968 0.3522 H 0 0 0 0 0 0 6.6432 1.1405 6.2080 O 0 5 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862560 > 36.4454 > 0.000111538 > 1 > ZINC03862560-525 $$$$ ZINC03862562 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5501 10.0870 2.3691 C 0 0 0 0 0 0 0.8304 8.7552 2.3490 C 0 0 0 0 0 0 -0.0631 8.4121 3.3843 C 0 0 0 0 0 0 -0.7262 7.1699 3.3605 C 0 0 0 0 0 0 -0.4988 6.2675 2.3036 C 0 0 0 0 0 0 0.3913 6.6060 1.2632 C 0 0 0 0 0 0 1.0582 7.8494 1.2932 C 0 0 0 0 0 0 0.6520 5.6307 0.1177 C 0 0 0 0 0 0 0.4363 6.1561 -1.2497 N 0 0 0 0 0 0 1.4402 5.8722 -2.2430 C 0 0 0 0 0 0 2.1718 4.6600 -2.1891 C 0 0 0 0 0 0 3.1922 4.3726 -3.1214 C 0 0 0 0 0 0 3.4885 5.3129 -4.1301 C 0 0 0 0 0 0 2.7626 6.5150 -4.2156 C 0 0 0 0 0 0 1.7412 6.7840 -3.2864 C 0 0 0 0 0 0 0.8026 8.2547 -3.4526 S 0 0 0 0 0 0 -0.7859 7.6383 -2.8577 C 0 0 0 0 0 0 -0.6857 6.8753 -1.5340 C 0 0 0 0 0 0 -1.6777 6.8988 -0.8025 O 0 0 0 0 0 0 3.9529 3.0774 -3.0381 C 0 0 0 0 0 0 3.6605 2.2723 -2.1260 O 0 0 0 0 0 0 2.5380 9.9721 2.8154 H 0 0 0 0 0 0 1.6728 10.4728 1.3565 H 0 0 0 0 0 0 0.9931 10.8254 2.9459 H 0 0 0 0 0 0 -0.2437 9.0976 4.1990 H 0 0 0 0 0 0 -1.4124 6.9081 4.1520 H 0 0 0 0 0 0 -1.0156 5.3190 2.2889 H 0 0 0 0 0 0 1.7471 8.1048 0.5001 H 0 0 0 0 0 0 1.6835 5.3067 0.2561 H 0 0 0 0 0 0 0.0335 4.7408 0.2400 H 0 0 0 0 0 0 1.9646 3.9114 -1.4378 H 0 0 0 0 0 0 4.2716 5.0910 -4.8415 H 0 0 0 0 0 0 2.9842 7.2198 -5.0023 H 0 0 0 0 0 0 -1.2090 6.9693 -3.6067 H 0 0 0 0 0 0 -1.4729 8.4767 -2.7451 H 0 0 0 0 0 0 4.8472 2.8524 -3.8829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862562 > 14.6158 > 0.000147104 > 1 > ZINC03862562-526 $$$$ ZINC03862563 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.7909 -0.9980 -1.0806 C 0 0 0 0 0 0 6.0819 -1.4195 0.2176 C 0 0 0 0 0 0 4.8986 -0.5797 0.4887 N 0 0 0 0 0 0 5.0327 0.4140 1.5114 C 0 0 0 0 0 0 5.5160 0.0382 2.7867 C 0 0 0 0 0 0 5.7081 0.9942 3.8074 C 0 0 0 0 0 0 5.4111 2.3485 3.5458 C 0 0 0 0 0 0 4.9230 2.7400 2.2848 C 0 0 0 0 0 0 4.7379 1.7781 1.2742 C 0 0 0 0 0 0 4.0524 2.2743 -0.2625 S 0 0 0 0 0 0 2.5367 1.4126 -0.0461 C 0 0 0 0 0 0 1.3530 2.1630 0.0987 C 0 0 0 0 0 0 0.1225 1.5130 0.3070 C 0 0 0 0 0 0 0.0752 0.1083 0.3684 C 0 0 0 0 0 0 1.2590 -0.6417 0.2267 C 0 0 0 0 0 0 2.5067 -0.0033 0.0367 C 0 0 0 0 0 0 3.7341 -0.8618 -0.1658 C 0 0 0 0 0 0 3.6141 -1.8513 -0.8969 O 0 0 0 0 0 0 6.2238 0.5719 5.1561 C 0 0 0 0 0 0 6.4827 -0.6377 5.3441 O 0 0 0 0 0 0 7.6827 -1.6019 -1.2474 H 0 0 0 0 0 0 6.1422 -1.1186 -1.9488 H 0 0 0 0 0 0 7.1002 0.0469 -1.0344 H 0 0 0 0 0 0 6.8067 -1.3542 1.0288 H 0 0 0 0 0 0 5.8039 -2.4741 0.1724 H 0 0 0 0 0 0 5.7447 -0.9945 3.0104 H 0 0 0 0 0 0 5.5570 3.0784 4.3297 H 0 0 0 0 0 0 4.6850 3.7763 2.1009 H 0 0 0 0 0 0 1.3933 3.2415 0.0563 H 0 0 0 0 0 0 -0.7819 2.0922 0.4211 H 0 0 0 0 0 0 -0.8675 -0.3962 0.5240 H 0 0 0 0 0 0 1.2137 -1.7212 0.2654 H 0 0 0 0 0 0 6.3753 1.4444 6.0396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862563 > 37.0575 > 0.000159025 > 1 > ZINC03862563-527 $$$$ ZINC03862564 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.0297 1.6793 -0.8869 C 0 0 0 0 0 0 -0.1452 0.9750 -0.5670 C 0 0 0 0 0 0 -1.2517 1.6639 -0.0363 C 0 0 0 0 0 0 -1.1880 3.0529 0.1870 C 0 0 0 0 0 0 0.0166 3.7562 -0.0705 C 0 0 0 0 0 0 1.1053 3.0646 -0.6483 C 0 0 0 0 0 0 0.0989 5.2584 0.2131 C 0 0 2 0 0 0 0.2235 5.6983 -0.7772 H 0 0 0 0 0 0 1.2712 5.7874 1.0379 C 0 0 0 0 0 0 1.3419 7.0360 1.5130 C 0 0 0 0 0 0 2.4645 7.3254 2.2988 N 0 0 0 0 0 0 3.3245 6.2394 2.4605 C 0 0 0 0 0 0 4.3937 6.1779 3.0683 O 0 0 0 0 0 0 2.6306 4.8234 1.5885 S 0 0 0 0 0 0 2.7239 8.6330 2.9042 C 0 0 0 0 0 0 1.9588 8.8116 4.2343 C 0 0 0 0 0 0 1.7850 10.2818 4.6059 C 0 0 0 0 0 0 2.5617 11.1143 4.0893 O 0 0 0 0 0 0 0.0824 8.2701 1.2779 S 0 0 0 0 0 0 -1.3116 7.3449 0.5577 C 0 0 0 0 0 0 -1.2064 5.8274 0.8102 C 0 0 1 0 0 0 -1.1909 5.6623 1.8896 H 0 0 0 0 0 0 -2.4250 5.0592 0.2887 C 0 0 0 0 0 0 -2.3208 3.6860 0.6394 O 0 0 0 0 0 0 1.8763 1.1581 -1.3096 H 0 0 0 0 0 0 -0.2045 -0.0890 -0.7420 H 0 0 0 0 0 0 -2.1644 1.1307 0.1842 H 0 0 0 0 0 0 2.0131 3.5935 -0.8989 H 0 0 0 0 0 0 3.7910 8.7691 3.0855 H 0 0 0 0 0 0 2.4568 9.4144 2.1918 H 0 0 0 0 0 0 0.9604 8.3810 4.1653 H 0 0 0 0 0 0 2.4716 8.2991 5.0471 H 0 0 0 0 0 0 -1.3437 7.5497 -0.5126 H 0 0 0 0 0 0 -2.2345 7.7417 0.9816 H 0 0 0 0 0 0 -3.3408 5.4569 0.7268 H 0 0 0 0 0 0 -2.5189 5.1596 -0.7939 H 0 0 0 0 0 0 0.8683 10.5434 5.4121 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862564 > 7_R_9_5_21_8 > 21_R_20_23_7_22 > 3.49304 > 6.69507e-05 > 1 > 7_R_9_5_21_8 > 21_R_20_23_7_22 > 7_R_9_5_21_8 > 21_R_20_23_7_22 > ZINC03862564-528 $$$$ ZINC03862582 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.4083 -0.7854 -0.1513 C 0 0 0 0 0 0 0.0460 -0.4772 0.0275 C 0 0 0 0 0 0 -0.3368 0.8237 0.4036 C 0 0 0 0 0 0 0.6433 1.8143 0.6021 C 0 0 0 0 0 0 2.0067 1.5076 0.4235 C 0 0 0 0 0 0 2.3969 0.2020 0.0397 C 0 0 0 0 0 0 3.7406 -0.2022 -0.1559 N 0 0 0 0 0 0 4.8769 0.5062 -0.2364 C 0 0 0 0 0 0 4.9588 1.7277 -0.0826 O 0 0 0 0 0 0 6.1300 -0.3455 -0.4941 C 0 0 2 0 0 0 6.1601 -1.0475 0.3421 H 0 0 0 0 0 0 7.4902 0.4290 -0.4700 C 0 0 2 0 0 0 7.5855 1.0953 0.3877 H 0 0 0 0 0 0 7.6128 1.1902 -1.7889 C 0 0 0 0 0 0 7.5652 0.4216 -2.8908 C 0 0 0 0 0 0 7.3706 -1.0694 -2.6257 C 0 0 2 0 0 0 7.3672 -1.6505 -3.5486 H 0 0 0 0 0 0 6.0138 -1.1534 -1.8505 C 0 0 1 0 0 0 5.2563 -0.6962 -2.4892 H 0 0 0 0 0 0 5.4882 -2.5792 -1.6081 C 0 0 0 0 0 0 6.0305 -3.5322 -2.2040 O 0 0 0 0 0 0 8.4879 -1.5456 -1.6778 C 0 0 2 0 0 0 8.5015 -2.6211 -1.5066 H 0 0 0 0 0 0 8.5696 -0.6668 -0.4331 C 0 0 1 0 0 0 8.6352 -1.1983 0.5145 H 0 0 0 0 0 0 9.7631 -0.7856 -1.3627 C 0 0 0 0 0 0 -2.0054 1.2044 0.6243 Cl 0 0 0 0 0 0 1.7012 -1.7869 -0.4406 H 0 0 0 0 0 0 -0.7016 -1.2408 -0.1246 H 0 0 0 0 0 0 0.3513 2.8117 0.8931 H 0 0 0 0 0 0 2.7359 2.2853 0.5889 H 0 0 0 0 0 0 3.8988 -1.2055 -0.3577 H 0 0 0 0 0 0 7.7142 2.2645 -1.8001 H 0 0 0 0 0 0 7.6239 0.8009 -3.8994 H 0 0 0 0 0 0 10.6067 -1.3736 -1.0088 H 0 0 0 0 0 0 10.0379 0.0644 -1.9825 H 0 0 0 0 0 0 4.4986 -2.6739 -0.8437 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862582 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 15.7345 > 0.000110452 > 1 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > ZINC03862582-529 $$$$ ZINC03862589 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6232 5.0046 2.2968 C 0 0 0 0 0 0 2.2142 5.2446 0.9110 N 0 0 0 0 0 0 2.2646 4.0668 0.0177 C 0 0 2 0 0 0 3.0609 3.4168 0.3862 H 0 0 0 0 0 0 2.6402 4.4440 -1.4432 C 0 0 1 0 0 0 2.3934 3.6118 -2.1027 H 0 0 0 0 0 0 1.8796 5.6851 -1.9016 C 0 0 0 0 0 0 1.5725 5.8673 -3.2671 C 0 0 0 0 0 0 0.8439 6.9961 -3.6860 C 0 0 0 0 0 0 0.4181 7.9480 -2.7406 C 0 0 0 0 0 0 0.7260 7.7718 -1.3771 C 0 0 0 0 0 0 1.4548 6.6402 -0.9452 C 0 0 0 0 0 0 1.8045 6.4729 0.5131 C 0 0 0 0 0 0 1.6510 7.4167 1.2971 O 0 0 0 0 0 0 4.1543 4.6840 -1.6280 C 0 0 0 0 0 0 4.8293 5.0136 -0.6266 O 0 0 0 0 0 0 0.9890 3.2121 0.0543 C 0 0 0 0 0 0 1.0825 1.8421 -0.2677 C 0 0 0 0 0 0 -0.0605 1.0202 -0.2494 C 0 0 0 0 0 0 -1.3227 1.5470 0.0853 C 0 0 0 0 0 0 -1.4208 2.9238 0.4037 C 0 0 0 0 0 0 -0.2771 3.7455 0.3870 C 0 0 0 0 0 0 -2.3890 0.6735 0.0778 O 0 0 0 0 0 0 -3.6773 1.1942 0.3667 C 0 0 0 0 0 0 3.6503 5.3460 2.4313 H 0 0 0 0 0 0 1.9875 5.5368 3.0051 H 0 0 0 0 0 0 2.5811 3.9462 2.5531 H 0 0 0 0 0 0 1.9192 5.1427 -3.9908 H 0 0 0 0 0 0 0.6243 7.1327 -4.7340 H 0 0 0 0 0 0 -0.1323 8.8195 -3.0610 H 0 0 0 0 0 0 0.4112 8.5132 -0.6571 H 0 0 0 0 0 0 2.0403 1.4192 -0.5363 H 0 0 0 0 0 0 0.0318 -0.0257 -0.5004 H 0 0 0 0 0 0 -2.3629 3.3804 0.6618 H 0 0 0 0 0 0 -0.3910 4.7916 0.6249 H 0 0 0 0 0 0 -3.9658 1.9638 -0.3506 H 0 0 0 0 0 0 -4.4121 0.3919 0.3028 H 0 0 0 0 0 0 -3.7235 1.6043 1.3764 H 0 0 0 0 0 0 4.6199 4.4852 -2.7720 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862589 > 3_R_2_17_5_4 > 5_R_15_3_7_6 > 36.3405 > 0.000127177 > 1 > 3_R_2_17_5_4 > 5_R_15_3_7_6 > 3_R_2_17_5_4 > 5_R_15_3_7_6 > ZINC03862589-530 $$$$ ZINC03862590 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.3045 1.0435 -0.1157 C 0 0 0 0 0 0 -1.0207 1.7426 -0.0241 N 0 0 0 0 0 0 -1.0845 3.2142 -0.1582 C 0 0 1 0 0 0 -2.0572 3.5307 0.2241 H 0 0 0 0 0 0 -0.0121 3.9372 0.7048 C 0 0 2 0 0 0 0.0856 4.9684 0.3649 H 0 0 0 0 0 0 1.3427 3.2442 0.5891 C 0 0 0 0 0 0 2.5352 3.9828 0.7460 C 0 0 0 0 0 0 3.7849 3.3504 0.6083 C 0 0 0 0 0 0 3.8477 1.9758 0.3120 C 0 0 0 0 0 0 2.6597 1.2342 0.1584 C 0 0 0 0 0 0 1.3992 1.8601 0.2918 C 0 0 0 0 0 0 0.1317 1.0532 0.1534 C 0 0 0 0 0 0 0.1844 -0.1821 0.1414 O 0 0 0 0 0 0 -0.4059 4.0278 2.1951 C 0 0 0 0 0 0 -1.2140 3.1855 2.6475 O 0 0 0 0 0 0 -1.0387 3.7017 -1.6140 C 0 0 0 0 0 0 -0.4187 2.9620 -2.6467 C 0 0 0 0 0 0 -0.3979 3.4509 -3.9674 C 0 0 0 0 0 0 -0.9972 4.6947 -4.2841 C 0 0 0 0 0 0 -1.6106 5.4302 -3.2520 C 0 0 0 0 0 0 -1.6299 4.9423 -1.9315 C 0 0 0 0 0 0 -1.0226 5.2455 -5.5474 O 0 0 0 0 0 0 -0.3693 4.5422 -6.5929 C 0 0 0 0 0 0 -2.2220 0.1174 -0.6856 H 0 0 0 0 0 0 -2.6524 0.8003 0.8890 H 0 0 0 0 0 0 -3.0649 1.6565 -0.5991 H 0 0 0 0 0 0 2.4803 5.0341 0.9928 H 0 0 0 0 0 0 4.6912 3.9211 0.7419 H 0 0 0 0 0 0 4.8051 1.4867 0.2156 H 0 0 0 0 0 0 2.7127 0.1760 -0.0528 H 0 0 0 0 0 0 0.0567 2.0158 -2.4403 H 0 0 0 0 0 0 0.0900 2.8491 -4.7175 H 0 0 0 0 0 0 -2.0674 6.3829 -3.4743 H 0 0 0 0 0 0 -2.0982 5.5274 -1.1526 H 0 0 0 0 0 0 0.6942 4.4167 -6.3845 H 0 0 0 0 0 0 -0.8237 3.5647 -6.7594 H 0 0 0 0 0 0 -0.4590 5.1096 -7.5189 H 0 0 0 0 0 0 0.0793 4.9779 2.8485 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862590 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 36.3406 > 8.62101e-05 > 1 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > 3_S_2_17_5_4 > 5_S_15_3_7_6 > ZINC03862590-531 $$$$ ZINC03862597 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0128 5.9950 0.1955 C 0 0 0 0 0 0 0.1448 5.0649 0.0734 C 0 0 0 0 0 0 0.1208 3.7087 -0.1250 C 0 0 0 0 0 0 1.4168 3.1156 -0.1953 C 0 0 0 0 0 0 2.4378 4.0343 -0.0499 C 0 0 0 0 0 0 1.7837 5.6458 0.1787 S 0 0 0 0 0 0 3.7554 3.7173 -0.0873 N 0 0 0 0 0 0 4.8478 4.4460 0.1761 C 0 0 0 0 0 0 4.8513 5.6559 0.4153 O 0 0 0 0 0 0 6.1478 3.6893 0.0826 C 0 0 0 0 0 0 6.1975 2.2841 0.2476 C 0 0 0 0 0 0 7.4230 1.5945 0.1669 C 0 0 0 0 0 0 8.6304 2.2966 -0.0704 C 0 0 0 0 0 0 8.5798 3.6963 -0.2198 C 0 0 0 0 0 0 7.3544 4.3871 -0.1428 C 0 0 0 0 0 0 9.8696 1.7003 -0.1640 O 0 0 0 0 0 0 9.9336 0.2856 -0.0625 C 0 0 0 0 0 0 1.6236 1.6433 -0.4013 C 0 0 0 0 0 0 2.7943 1.1892 -0.4424 O 0 0 0 0 0 0 -0.9827 6.7512 -0.5888 H 0 0 0 0 0 0 -1.9574 5.4574 0.1114 H 0 0 0 0 0 0 -0.9974 6.5032 1.1595 H 0 0 0 0 0 0 -0.7649 3.0977 -0.2240 H 0 0 0 0 0 0 3.8875 2.7226 -0.2819 H 0 0 0 0 0 0 5.2960 1.7133 0.4326 H 0 0 0 0 0 0 7.4006 0.5230 0.2911 H 0 0 0 0 0 0 9.4919 4.2459 -0.3969 H 0 0 0 0 0 0 7.3372 5.4614 -0.2591 H 0 0 0 0 0 0 9.3481 -0.1972 -0.8463 H 0 0 0 0 0 0 10.9681 -0.0372 -0.1778 H 0 0 0 0 0 0 9.5870 -0.0596 0.9125 H 0 0 0 0 0 0 0.6272 0.8980 -0.5250 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862597 > 7.79283 > 8.42474e-05 > 1 > ZINC03862597-532 $$$$ ZINC03862602 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1788 2.4195 -1.0174 C 0 0 0 0 0 0 -3.2040 3.3663 -0.8243 C 0 0 0 0 0 0 -3.5147 3.8166 0.4725 C 0 0 0 0 0 0 -2.7987 3.3230 1.5789 C 0 0 0 0 0 0 -1.7729 2.3770 1.3882 C 0 0 0 0 0 0 -1.4639 1.9130 0.0933 C 0 0 0 0 0 0 -0.4065 0.9797 -0.0218 N 0 0 0 0 0 0 -0.2071 0.0119 -0.9268 C 0 0 0 0 0 0 -0.9154 -0.1372 -1.9271 O 0 0 0 0 0 0 1.0430 -0.8798 -0.7116 C 0 0 2 0 0 0 1.8715 -0.1939 -0.5277 H 0 0 0 0 0 0 1.3832 -1.6712 -2.0052 C 0 0 0 0 0 0 2.4810 -2.6998 -1.8125 C 0 0 0 0 0 0 2.8856 -3.1299 -0.6078 C 0 0 0 0 0 0 2.2991 -2.6275 0.6973 C 0 0 0 0 0 0 0.9747 -1.8457 0.5172 C 0 0 1 0 0 0 0.1706 -2.5593 0.3339 H 0 0 0 0 0 0 0.6631 -1.1577 1.8589 C 0 0 0 0 0 0 1.0098 0.0394 1.9951 O 0 0 0 0 0 0 -4.4993 4.7288 0.6539 F 0 0 0 0 0 0 -1.9473 2.0909 -2.0194 H 0 0 0 0 0 0 -3.7522 3.7483 -1.6714 H 0 0 0 0 0 0 -3.0356 3.6672 2.5738 H 0 0 0 0 0 0 -1.2245 1.9931 2.2394 H 0 0 0 0 0 0 0.1779 0.8293 0.8192 H 0 0 0 0 0 0 0.5052 -2.2043 -2.3730 H 0 0 0 0 0 0 1.6818 -0.9763 -2.7904 H 0 0 0 0 0 0 2.9278 -3.1065 -2.7072 H 0 0 0 0 0 0 3.6776 -3.8598 -0.5314 H 0 0 0 0 0 0 3.0473 -2.0002 1.1848 H 0 0 0 0 0 0 2.1252 -3.4750 1.3617 H 0 0 0 0 0 0 0.0893 -1.8406 2.7297 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862602 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -27.528 > 0.00012892 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC03862602-533 $$$$ ZINC03862603 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4997 2.3845 -1.3299 C 0 0 0 0 0 0 2.7056 3.0938 -1.4919 C 0 0 0 0 0 0 3.3813 3.5987 -0.3654 C 0 0 0 0 0 0 2.8528 3.3929 0.9227 C 0 0 0 0 0 0 1.6464 2.6843 1.0872 C 0 0 0 0 0 0 0.9587 2.1843 -0.0434 C 0 0 0 0 0 0 -0.2438 1.4434 0.0420 N 0 0 0 0 0 0 -1.2324 1.5077 0.9442 C 0 0 0 0 0 0 -1.1729 2.1968 1.9671 O 0 0 0 0 0 0 -2.4499 0.5809 0.6932 C 0 0 1 0 0 0 -2.0355 -0.4059 0.4804 H 0 0 0 0 0 0 -3.3131 0.4468 1.9787 C 0 0 0 0 0 0 -4.6169 -0.2952 1.7556 C 0 0 0 0 0 0 -5.1402 -0.5181 0.5405 C 0 0 0 0 0 0 -4.4812 -0.0636 -0.7475 C 0 0 0 0 0 0 -3.3469 0.9676 -0.5288 C 0 0 2 0 0 0 -3.7948 1.9391 -0.3172 H 0 0 0 0 0 0 -2.5907 1.1062 -1.8628 C 0 0 0 0 0 0 -1.5468 0.4286 -2.0148 O 0 0 0 0 0 0 4.5427 4.2784 -0.5193 F 0 0 0 0 0 0 0.9767 1.9996 -2.1964 H 0 0 0 0 0 0 3.1093 3.2508 -2.4802 H 0 0 0 0 0 0 3.3740 3.7783 1.7852 H 0 0 0 0 0 0 1.2591 2.5277 2.0828 H 0 0 0 0 0 0 -0.5543 0.9554 -0.8165 H 0 0 0 0 0 0 -2.7402 -0.0668 2.7511 H 0 0 0 0 0 0 -3.5677 1.4303 2.3762 H 0 0 0 0 0 0 -5.1414 -0.6313 2.6374 H 0 0 0 0 0 0 -6.0696 -1.0589 0.4421 H 0 0 0 0 0 0 -4.0978 -0.9470 -1.2610 H 0 0 0 0 0 0 -5.2371 0.3716 -1.4025 H 0 0 0 0 0 0 -3.0710 1.8818 -2.7121 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862603 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -27.528 > 0.000103707 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03862603-534 $$$$ ZINC03862615 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.7089 2.6800 -5.3557 C 0 0 0 0 0 0 0.1599 2.2297 -4.1677 C 0 0 0 0 0 0 0.9685 0.9784 -4.5662 C 0 0 0 0 0 0 1.0671 3.3736 -3.6355 C 0 0 1 0 0 0 1.6527 3.8006 -4.4496 H 0 0 0 0 0 0 0.2830 4.5035 -2.9396 C 0 0 0 0 0 0 0.1820 4.4075 -1.6908 O 0 0 0 0 0 0 1.9178 2.8692 -2.5684 N 0 0 0 0 0 0 3.1296 3.3635 -2.2723 C 0 0 0 0 0 0 3.6895 3.3005 -0.9648 C 0 0 0 0 0 0 3.2773 2.7147 0.3082 C 0 0 0 0 0 0 4.1916 2.9722 1.3001 C 0 0 0 0 0 0 5.5851 3.8685 0.7866 S 0 0 0 0 0 0 4.9669 3.9329 -0.8563 C 0 0 0 0 0 0 5.6786 4.5189 -1.8582 N 0 0 0 0 0 0 5.0370 4.4384 -3.0191 C 0 0 0 0 0 0 3.8603 3.8891 -3.2804 N 0 0 0 0 0 0 2.0569 1.9318 0.4529 C 0 0 0 0 0 0 0.8173 2.5680 0.6525 C 0 0 0 0 0 0 -0.3587 1.8046 0.7787 C 0 0 0 0 0 0 -0.2967 0.3986 0.7249 C 0 0 0 0 0 0 0.9440 -0.2421 0.5393 C 0 0 0 0 0 0 2.1183 0.5245 0.4031 C 0 0 0 0 0 0 -0.0904 3.0189 -6.1867 H 0 0 0 0 0 0 -1.3474 1.8726 -5.7122 H 0 0 0 0 0 0 -1.3600 3.5091 -5.0754 H 0 0 0 0 0 0 -0.5169 1.9406 -3.3612 H 0 0 0 0 0 0 1.7209 1.2249 -5.3153 H 0 0 0 0 0 0 1.4848 0.5479 -3.7080 H 0 0 0 0 0 0 0.3222 0.2026 -4.9750 H 0 0 0 0 0 0 1.2979 3.1847 -1.7997 H 0 0 0 0 0 0 4.1152 2.6621 2.3307 H 0 0 0 0 0 0 5.5496 4.8652 -3.8684 H 0 0 0 0 0 0 0.7569 3.6480 0.6672 H 0 0 0 0 0 0 -1.3070 2.3093 0.8910 H 0 0 0 0 0 0 -1.2025 -0.1830 0.8084 H 0 0 0 0 0 0 0.9936 -1.3190 0.4843 H 0 0 0 0 0 0 3.0669 0.0345 0.2427 H 0 0 0 0 0 0 -0.1513 5.4421 -3.6345 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862615 > 4_S_8_6_2_5 > -72.7273 > 9.2387e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03862615-535 $$$$ ZINC03862618 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.6199 9.4364 -1.1384 C 0 0 0 0 0 0 7.6037 8.3110 -0.9364 C 0 0 0 0 0 0 6.3874 8.8836 -0.4794 O 0 0 0 0 0 0 5.3171 8.0423 -0.2617 C 0 0 0 0 0 0 4.1057 8.6384 0.1393 C 0 0 0 0 0 0 2.9596 7.8548 0.3788 C 0 0 0 0 0 0 3.0000 6.4526 0.2173 C 0 0 0 0 0 0 4.2202 5.8496 -0.1682 C 0 0 0 0 0 0 5.3642 6.6343 -0.4115 C 0 0 0 0 0 0 1.7689 5.6296 0.4929 C 0 0 0 0 0 0 0.8896 6.0718 1.2355 O 0 0 0 0 0 0 1.6993 4.4670 -0.1732 N 0 0 0 0 0 0 0.7548 3.4018 -0.1459 C 0 0 0 0 0 0 -0.5028 3.5199 0.5006 C 0 0 0 0 0 0 -1.4144 2.4489 0.5043 C 0 0 0 0 0 0 -1.0859 1.2458 -0.1399 C 0 0 0 0 0 0 0.1543 1.1182 -0.7909 C 0 0 0 0 0 0 1.0893 2.1798 -0.8114 C 0 0 0 0 0 0 2.4038 1.9605 -1.5411 C 0 0 0 0 0 0 3.2435 2.8915 -1.5971 O 0 0 0 0 0 0 -2.9394 2.6111 1.2973 Cl 0 0 0 0 0 0 8.7990 9.9702 -0.2051 H 0 0 0 0 0 0 9.5730 9.0423 -1.4905 H 0 0 0 0 0 0 8.2602 10.1562 -1.8738 H 0 0 0 0 0 0 7.9868 7.5976 -0.2049 H 0 0 0 0 0 0 7.4467 7.7844 -1.8792 H 0 0 0 0 0 0 4.0554 9.7097 0.2627 H 0 0 0 0 0 0 2.0400 8.3316 0.6868 H 0 0 0 0 0 0 4.2952 4.7767 -0.2880 H 0 0 0 0 0 0 6.2640 6.1213 -0.7138 H 0 0 0 0 0 0 2.5098 4.2141 -0.7529 H 0 0 0 0 0 0 -0.7982 4.4278 1.0005 H 0 0 0 0 0 0 -1.7821 0.4212 -0.1397 H 0 0 0 0 0 0 0.4019 0.1913 -1.2888 H 0 0 0 0 0 0 2.6187 0.8492 -2.0720 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862618 > 11.0187 > 4.63159e-05 > 1 > ZINC03862618-536 $$$$ ZINC03862626 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0997 1.5444 0.0657 C 0 0 0 0 0 0 0.0656 0.0092 0.0616 C 0 0 1 0 0 0 0.5506 -0.3381 -0.8523 H 0 0 0 0 0 0 0.8598 -0.5833 1.2450 C 0 0 0 0 0 0 0.8994 -2.1262 1.2322 C 0 0 0 0 0 0 -0.4222 -2.7532 0.8655 C 0 0 0 0 0 0 -1.4332 -1.9943 0.3337 C 0 0 0 0 0 0 -2.8403 -2.9451 -0.0149 S 0 0 0 0 0 0 -2.0663 -4.4090 0.5598 C 0 0 0 0 0 0 -0.7724 -4.1471 0.9856 C 0 0 0 0 0 0 0.1518 -5.2267 1.5064 C 0 0 0 0 0 0 1.3327 -4.9544 1.8168 O 0 0 0 0 0 0 -2.6573 -5.6328 0.5746 N 0 0 0 0 0 0 -3.8816 -6.0270 0.1963 C 0 0 0 0 0 0 -4.7575 -5.2932 -0.2692 O 0 0 0 0 0 0 -4.1537 -7.4690 0.3719 C 0 0 0 0 0 0 -5.2773 -8.2011 0.0958 C 0 0 0 0 0 0 -4.9910 -9.5475 0.4601 C 0 0 0 0 0 0 -3.7096 -9.5407 0.9337 C 0 0 0 0 0 0 -3.1882 -8.2861 0.8865 O 0 0 0 0 0 0 -1.3791 -0.5299 0.0539 C 0 0 0 0 0 0 1.1246 1.9134 0.0201 H 0 0 0 0 0 0 -0.4356 1.9496 -0.7933 H 0 0 0 0 0 0 -0.3607 1.9484 0.9678 H 0 0 0 0 0 0 1.8778 -0.1944 1.2705 H 0 0 0 0 0 0 0.3857 -0.2622 2.1733 H 0 0 0 0 0 0 1.6587 -2.4666 0.5275 H 0 0 0 0 0 0 1.2286 -2.4747 2.2116 H 0 0 0 0 0 0 -2.0299 -6.3527 0.9470 H 0 0 0 0 0 0 -6.1886 -7.7970 -0.3195 H 0 0 0 0 0 0 -5.6375 -10.4089 0.3855 H 0 0 0 0 0 0 -3.0410 -10.2937 1.3258 H 0 0 0 0 0 0 -1.9699 -0.0155 0.8123 H 0 0 0 0 0 0 -1.8538 -0.3171 -0.9044 H 0 0 0 0 0 0 -0.2768 -6.4015 1.6163 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862626 > 2_S_21_4_1_3 > 22.9064 > 9.00159e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03862626-537 $$$$ ZINC03862642 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5701 -5.1601 3.7716 C 0 0 0 0 0 0 1.6759 -5.5292 2.7268 C 0 0 0 0 0 0 1.1668 -4.3668 2.2134 C 0 0 0 0 0 0 1.6929 -3.2993 2.8822 O 0 0 0 0 0 0 2.5418 -3.7951 3.8212 C 0 0 0 0 0 0 0.1994 -4.1445 1.1195 C 0 0 0 0 0 0 -0.2863 -5.1058 0.5210 O 0 0 0 0 0 0 -0.0677 -2.8615 0.8457 N 0 0 0 0 0 0 -1.0050 -2.2339 -0.0905 C 0 0 2 0 0 0 -0.4168 -2.0786 -0.9959 H 0 0 0 0 0 0 -1.4506 -0.8269 0.3869 C 0 0 0 0 0 0 -0.2925 0.1224 0.7096 C 0 0 0 0 0 0 0.5773 -0.2837 1.5137 O 0 0 0 0 0 0 -2.2187 -3.0792 -0.4790 C 0 0 0 0 0 0 -3.1052 -3.5506 0.5139 C 0 0 0 0 0 0 -4.2277 -4.3231 0.1573 C 0 0 0 0 0 0 -4.4729 -4.6240 -1.1959 C 0 0 0 0 0 0 -3.5972 -4.1504 -2.1915 C 0 0 0 0 0 0 -2.4739 -3.3784 -1.8344 C 0 0 0 0 0 0 -5.8484 -5.5696 -1.6351 Cl 0 0 0 0 0 0 3.1583 -5.8080 4.4040 H 0 0 0 0 0 0 1.4231 -6.5192 2.3772 H 0 0 0 0 0 0 3.0333 -3.0468 4.4262 H 0 0 0 0 0 0 0.4451 -2.1572 1.3865 H 0 0 0 0 0 0 -2.0661 -0.9057 1.2818 H 0 0 0 0 0 0 -2.0720 -0.3594 -0.3769 H 0 0 0 0 0 0 -2.9106 -3.3222 1.5517 H 0 0 0 0 0 0 -4.8969 -4.6863 0.9222 H 0 0 0 0 0 0 -3.7857 -4.3805 -3.2290 H 0 0 0 0 0 0 -1.8042 -3.0184 -2.6014 H 0 0 0 0 0 0 -0.3036 1.2400 0.1534 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862642 > 9_R_8_14_11_10 > -19.9274 > 4.78676e-05 > 1 > 9_R_8_14_11_10 > 9_R_8_14_11_10 > ZINC03862642-538 $$$$ ZINC03862644 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.3879 2.1449 -1.0327 C 0 0 0 0 0 0 0.2042 1.3724 0.1524 C 0 0 0 0 0 0 -0.4930 1.6801 1.3873 N 0 0 0 0 0 0 -1.6790 1.1000 1.8531 C 0 0 0 0 0 0 -2.4790 0.0890 1.2804 C 0 0 0 0 0 0 -3.6467 -0.3445 1.9352 C 0 0 0 0 0 0 -4.0192 0.2323 3.1635 C 0 0 0 0 0 0 -3.2250 1.2442 3.7365 C 0 0 0 0 0 0 -2.0474 1.6969 3.0978 C 0 0 0 0 0 0 -1.0449 2.6830 3.3958 C 0 0 0 0 0 0 -0.1079 2.6346 2.3294 C 0 0 0 0 0 0 1.0069 3.4151 2.2606 N 0 0 0 0 0 0 1.0072 4.3050 3.2620 C 0 0 0 0 0 0 0.1996 4.3558 4.3417 N 0 0 0 0 0 0 -0.8625 3.5340 4.4144 N 0 0 0 0 0 0 2.4438 5.3422 3.3331 S 0 0 0 0 0 0 1.6085 6.9498 3.5121 C 0 0 0 0 0 0 0.4829 7.3000 2.5390 C 0 0 0 0 0 0 0.2195 6.4969 1.6180 O 0 0 0 0 0 0 -1.4403 1.9026 -1.1801 H 0 0 0 0 0 0 -0.3144 3.2211 -0.8639 H 0 0 0 0 0 0 0.1457 1.9172 -1.9549 H 0 0 0 0 0 0 0.1546 0.2981 -0.0216 H 0 0 0 0 0 0 1.2592 1.6231 0.2725 H 0 0 0 0 0 0 -2.1999 -0.3521 0.3353 H 0 0 0 0 0 0 -4.2589 -1.1166 1.4930 H 0 0 0 0 0 0 -4.9174 -0.0953 3.6662 H 0 0 0 0 0 0 -3.5145 1.6929 4.6757 H 0 0 0 0 0 0 1.1886 7.0002 4.5158 H 0 0 0 0 0 0 2.3590 7.7351 3.4476 H 0 0 0 0 0 0 -0.0906 8.3933 2.7274 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862644 > -7.83873 > 0.000129591 > 1 > ZINC03862644-539 $$$$ ZINC03862659 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6314 6.6154 -0.9053 C 0 0 0 0 0 0 0.3529 5.6135 -0.3745 C 0 0 0 0 0 0 1.5535 5.8313 0.3573 C 0 0 0 0 0 0 2.0384 4.5812 0.5928 C 0 0 0 0 0 0 1.1903 3.6621 -0.0010 N 0 0 0 0 0 0 0.1400 4.3120 -0.5774 N 0 0 0 0 0 0 1.2613 2.2481 -0.0475 C 0 0 0 0 0 0 0.0894 1.4793 0.1288 C 0 0 0 0 0 0 0.1456 0.0723 0.0789 C 0 0 0 0 0 0 1.3743 -0.5752 -0.1549 C 0 0 0 0 0 0 2.5444 0.1853 -0.3445 C 0 0 0 0 0 0 2.4877 1.5922 -0.2948 C 0 0 0 0 0 0 3.4144 4.1141 1.5279 Cl 0 0 0 0 0 0 2.0997 7.1495 0.8126 C 0 0 0 0 0 0 1.3389 8.0814 1.0763 O 0 0 0 0 0 0 3.4260 7.2558 0.8383 N 0 0 0 0 0 0 4.1953 8.4835 0.8010 C 0 0 0 0 0 0 5.2387 8.2742 -0.2950 C 0 0 0 0 0 0 5.4550 7.0869 -0.6450 O 0 0 0 0 0 0 -1.1573 7.1104 -0.0892 H 0 0 0 0 0 0 -0.1236 7.3864 -1.4850 H 0 0 0 0 0 0 -1.3748 6.1481 -1.5511 H 0 0 0 0 0 0 -0.8540 1.9768 0.3027 H 0 0 0 0 0 0 -0.7553 -0.5068 0.2173 H 0 0 0 0 0 0 1.4187 -1.6538 -0.1951 H 0 0 0 0 0 0 3.4875 -0.3068 -0.5328 H 0 0 0 0 0 0 3.3888 2.1664 -0.4569 H 0 0 0 0 0 0 4.0023 6.5319 0.4091 H 0 0 0 0 0 0 3.5826 9.3534 0.5615 H 0 0 0 0 0 0 4.6919 8.6563 1.7543 H 0 0 0 0 0 0 5.7951 9.2884 -0.7600 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862659 > -28.1247 > 0.000125283 > 1 > ZINC03862659-540 $$$$ ZINC03862697 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1449 7.5459 3.6732 C 0 0 0 0 0 0 -2.1445 6.6866 4.1634 C 0 0 0 0 0 0 -2.7165 5.7240 3.3106 C 0 0 0 0 0 0 -2.2933 5.6104 1.9707 C 0 0 0 0 0 0 -1.2772 6.4664 1.4743 C 0 0 0 0 0 0 -0.7181 7.4351 2.3369 C 0 0 0 0 0 0 -0.7763 6.3866 0.0317 C 0 0 0 0 0 0 0.6773 6.2115 -0.0422 N 0 0 0 0 0 0 1.2871 4.9933 0.2178 C 0 0 0 0 0 0 0.7559 3.7459 0.6094 C 0 0 0 0 0 0 1.6087 2.6453 0.8066 C 0 0 0 0 0 0 2.9930 2.7951 0.6095 C 0 0 0 0 0 0 3.5181 4.0426 0.2172 C 0 0 0 0 0 0 2.6820 5.1689 0.0105 C 0 0 0 0 0 0 2.9037 6.5294 -0.3738 C 0 0 0 0 0 0 1.6687 7.1505 -0.4074 C 0 0 0 0 0 0 1.3401 8.5682 -0.7501 C 0 0 0 0 0 0 2.1523 9.2133 -1.4449 O 0 0 0 0 0 0 4.1791 7.1733 -0.6597 C 0 0 0 0 0 0 5.2664 6.5904 -0.7009 O 0 0 0 0 0 0 -3.0522 4.4108 0.9818 Cl 0 0 0 0 0 0 -0.7033 8.2962 4.3128 H 0 0 0 0 0 0 -2.4750 6.7706 5.1877 H 0 0 0 0 0 0 -3.4886 5.0679 3.6823 H 0 0 0 0 0 0 0.0432 8.1061 1.9625 H 0 0 0 0 0 0 -1.1151 7.2509 -0.5328 H 0 0 0 0 0 0 -1.2226 5.5457 -0.4943 H 0 0 0 0 0 0 -0.3062 3.6412 0.7619 H 0 0 0 0 0 0 1.2013 1.6912 1.1087 H 0 0 0 0 0 0 3.6559 1.9550 0.7588 H 0 0 0 0 0 0 4.5818 4.1548 0.0661 H 0 0 0 0 0 0 4.1499 8.2479 -0.8146 H 0 0 0 0 0 0 0.2917 9.0967 -0.3272 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862697 > -15.647 > 7.62675e-05 > 1 > ZINC03862697-541 $$$$ ZINC03862699 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9037 7.6412 -0.1849 C 0 0 0 0 0 0 0.4984 7.6100 -0.2066 C 0 0 0 0 0 0 -0.1708 6.3744 -0.1484 C 0 0 0 0 0 0 0.5654 5.1712 -0.0673 C 0 0 0 0 0 0 1.9870 5.1788 -0.0460 C 0 0 0 0 0 0 2.6338 6.4389 -0.1067 C 0 0 0 0 0 0 2.4368 3.8227 0.0281 C 0 0 0 0 0 0 1.3111 3.0213 0.0587 C 0 0 0 0 0 0 0.1632 3.8447 0.0115 N 0 0 0 0 0 0 -1.2434 3.4451 0.0780 C 0 0 0 0 0 0 -1.7169 3.3014 1.5175 C 0 0 0 0 0 0 -1.7162 2.0357 2.1399 C 0 0 0 0 0 0 -2.1469 1.8978 3.4734 C 0 0 0 0 0 0 -2.5858 3.0270 4.1916 C 0 0 0 0 0 0 -2.5894 4.2931 3.5755 C 0 0 0 0 0 0 -2.1556 4.4301 2.2429 C 0 0 0 0 0 0 -3.1296 5.6772 4.4537 Cl 0 0 0 0 0 0 1.2232 1.5300 0.1223 C 0 0 0 0 0 0 2.1886 0.8983 0.5999 O 0 0 0 0 0 0 3.8123 3.3426 0.0428 C 0 0 0 0 0 0 4.8094 4.0697 0.0742 O 0 0 0 0 0 0 2.4263 8.5860 -0.2281 H 0 0 0 0 0 0 -0.0643 8.5305 -0.2668 H 0 0 0 0 0 0 -1.2476 6.3507 -0.1669 H 0 0 0 0 0 0 3.7136 6.4656 -0.0908 H 0 0 0 0 0 0 -1.8503 4.2002 -0.4186 H 0 0 0 0 0 0 -1.4345 2.5437 -0.4982 H 0 0 0 0 0 0 -1.3672 1.1679 1.5945 H 0 0 0 0 0 0 -2.1291 0.9244 3.9405 H 0 0 0 0 0 0 -2.9130 2.9236 5.2148 H 0 0 0 0 0 0 -2.1532 5.4058 1.7835 H 0 0 0 0 0 0 3.9455 2.2658 -0.0068 H 0 0 0 0 0 0 0.2212 0.9327 -0.3222 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862699 > -18.1384 > 0.000145216 > 1 > ZINC03862699-542 $$$$ ZINC03862707 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.0601 -1.0215 -0.6376 C 0 0 0 0 0 0 4.8148 -0.2176 -0.3278 C 0 0 0 0 0 0 4.9172 1.1438 0.0172 C 0 0 0 0 0 0 3.7568 1.8881 0.3061 C 0 0 0 0 0 0 2.4735 1.2942 0.2598 C 0 0 0 0 0 0 2.3898 -0.0750 -0.0867 C 0 0 0 0 0 0 3.5458 -0.8263 -0.3765 C 0 0 0 0 0 0 1.2556 2.0840 0.5522 C 0 0 0 0 0 0 0.0109 1.8108 -0.0580 C 0 0 0 0 0 0 -1.0873 2.6181 0.2884 C 0 0 0 0 0 0 -0.8568 3.6583 1.2051 C 0 0 0 0 0 0 0.3507 3.8695 1.7814 N 0 0 0 0 0 0 1.3917 3.0900 1.4560 N 0 0 0 0 0 0 -2.1360 4.7347 1.7538 S 0 0 0 0 0 0 -2.4578 5.8050 0.3175 C 0 0 0 0 0 0 -2.8003 5.1335 -1.0095 C 0 0 0 0 0 0 -3.6068 4.1786 -0.9791 O 0 0 0 0 0 0 6.4558 -1.4669 0.2753 H 0 0 0 0 0 0 5.8409 -1.8214 -1.3453 H 0 0 0 0 0 0 6.8321 -0.3878 -1.0749 H 0 0 0 0 0 0 5.8821 1.6275 0.0617 H 0 0 0 0 0 0 3.8492 2.9338 0.5642 H 0 0 0 0 0 0 1.4274 -0.5632 -0.1225 H 0 0 0 0 0 0 3.4506 -1.8709 -0.6348 H 0 0 0 0 0 0 -0.1061 1.0234 -0.7847 H 0 0 0 0 0 0 -2.0639 2.4644 -0.1462 H 0 0 0 0 0 0 -3.2774 6.4767 0.5658 H 0 0 0 0 0 0 -1.5775 6.4287 0.1642 H 0 0 0 0 0 0 -2.2279 5.5654 -2.0318 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862707 > 4.54608 > 0.00010507 > 1 > ZINC03862707-543 $$$$ ZINC03862719 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0334 10.7471 -0.4938 C 0 0 0 0 0 0 -1.2240 9.8977 -0.6163 C 0 0 0 0 0 0 -2.1675 10.3161 -1.2793 O 0 0 0 0 0 0 -1.1851 8.7106 0.0040 N 0 0 0 0 0 0 -2.1808 7.7011 0.0542 C 0 0 0 0 0 0 -3.5669 7.9823 0.0861 C 0 0 0 0 0 0 -4.5091 6.9326 0.1843 C 0 0 0 0 0 0 -4.0530 5.5973 0.2392 C 0 0 0 0 0 0 -2.6761 5.3091 0.2116 C 0 0 0 0 0 0 -1.7434 6.3583 0.1261 C 0 0 0 0 0 0 -0.0136 5.9713 0.0898 S 0 0 0 0 0 0 0.3732 5.9243 -1.6422 C 0 0 0 0 0 0 1.6865 5.5774 -2.0181 C 0 0 0 0 0 0 2.0526 5.5339 -3.3777 C 0 0 0 0 0 0 1.1034 5.8402 -4.3715 C 0 0 0 0 0 0 -0.2102 6.1882 -4.0028 C 0 0 0 0 0 0 -0.5774 6.2301 -2.6436 C 0 0 0 0 0 0 -5.9832 7.2271 0.2438 C 0 0 0 0 0 0 -6.3610 8.4187 0.2604 O 0 0 0 0 0 0 0.8827 10.2369 -0.9475 H 0 0 0 0 0 0 -0.1046 11.7014 -1.0026 H 0 0 0 0 0 0 0.2566 10.9483 0.5537 H 0 0 0 0 0 0 -0.2974 8.4292 0.3880 H 0 0 0 0 0 0 -3.9331 8.9992 0.0490 H 0 0 0 0 0 0 -4.7776 4.7984 0.3120 H 0 0 0 0 0 0 -2.3417 4.2844 0.2595 H 0 0 0 0 0 0 2.4157 5.3425 -1.2570 H 0 0 0 0 0 0 3.0609 5.2659 -3.6565 H 0 0 0 0 0 0 1.3802 5.8090 -5.4155 H 0 0 0 0 0 0 -0.9432 6.4263 -4.7602 H 0 0 0 0 0 0 -1.5934 6.5043 -2.4008 H 0 0 0 0 0 0 -6.7815 6.2639 0.2869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862719 > -12.5176 > 0.000129017 > 1 > ZINC03862719-544 $$$$ ZINC03862728 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.4230 -0.2320 0.0417 C 0 0 0 0 0 0 -7.6004 -1.5231 0.0171 C 0 0 0 0 0 0 -6.2223 -1.1967 0.0153 O 0 0 0 0 0 0 -5.3173 -2.1886 -0.0046 C 0 0 0 0 0 0 -5.5920 -3.3899 -0.0225 O 0 0 0 0 0 0 -3.8877 -1.6544 -0.0036 C 0 0 0 0 0 0 -2.6273 -2.9636 -0.0133 S 0 0 0 0 0 0 -1.0842 -2.1131 -0.0116 C 0 0 0 0 0 0 0.1141 -2.8157 -0.0174 C 0 0 0 0 0 0 1.3350 -2.1095 -0.0268 C 0 0 0 0 0 0 1.2745 -0.6798 -0.0005 C 0 0 0 0 0 0 2.4163 0.1640 0.0432 C 0 0 0 0 0 0 2.2919 1.5651 0.0663 C 0 0 0 0 0 0 1.0193 2.1543 0.0518 C 0 0 0 0 0 0 -0.1192 1.3317 0.0220 C 0 0 0 0 0 0 -0.0134 -0.0757 0.0007 C 0 0 0 0 0 0 -1.1666 -0.7743 -0.0095 N 0 0 0 0 0 0 2.6014 -2.9345 -0.0659 C 0 0 0 0 0 0 3.6754 -2.4443 -0.4755 O 0 0 0 0 0 0 -8.2088 0.3841 -0.8317 H 0 0 0 0 0 0 -9.4902 -0.4527 0.0436 H 0 0 0 0 0 0 -8.1999 0.3562 0.9321 H 0 0 0 0 0 0 -7.8434 -2.1084 -0.8710 H 0 0 0 0 0 0 -7.8345 -2.1363 0.8887 H 0 0 0 0 0 0 -3.7394 -1.0309 0.8775 H 0 0 0 0 0 0 -3.7424 -1.0208 -0.8780 H 0 0 0 0 0 0 0.1334 -3.8971 -0.0232 H 0 0 0 0 0 0 3.4134 -0.2471 0.0637 H 0 0 0 0 0 0 3.1822 2.1777 0.0944 H 0 0 0 0 0 0 0.9175 3.2291 0.0683 H 0 0 0 0 0 0 -1.1020 1.7727 0.0185 H 0 0 0 0 0 0 2.5247 -4.1340 0.2850 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862728 > -62.457 > 0.000105181 > 1 > ZINC03862728-545 $$$$ ZINC03862729 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3240 -2.8038 -5.3818 C 0 0 0 0 0 0 -2.4670 -2.0868 -4.0560 C 0 0 0 0 0 0 -2.1353 -0.7212 -3.9517 C 0 0 0 0 0 0 -2.2735 -0.0497 -2.7220 C 0 0 0 0 0 0 -2.7477 -0.7370 -1.5806 C 0 0 0 0 0 0 -3.0788 -2.1039 -1.6925 C 0 0 0 0 0 0 -2.9412 -2.7764 -2.9222 C 0 0 0 0 0 0 -2.9034 -0.0536 -0.2216 C 0 0 0 0 0 0 -2.6336 1.3996 -0.1848 N 0 0 0 0 0 0 -1.2799 1.8633 0.0104 C 0 0 0 0 0 0 -0.1829 0.9610 0.0076 C 0 0 0 0 0 0 1.1358 1.4226 0.1624 C 0 0 0 0 0 0 1.3811 2.7966 0.3043 C 0 0 0 0 0 0 0.3074 3.7029 0.2908 C 0 0 0 0 0 0 -1.0298 3.2529 0.1620 C 0 0 0 0 0 0 -2.2041 4.1570 0.0903 C 0 0 0 0 0 0 -3.4246 3.6607 -0.1857 C 0 0 0 0 0 0 -3.6847 2.2473 -0.3945 C 0 0 0 0 0 0 -4.8051 1.8399 -0.7147 O 0 0 0 0 0 0 -2.0550 5.6739 0.4668 C 0 0 0 0 0 0 -2.8316 6.4512 -0.1301 O 0 0 0 0 0 0 -2.1350 -3.8670 -5.2323 H 0 0 0 0 0 0 -3.2373 -2.6938 -5.9666 H 0 0 0 0 0 0 -1.4947 -2.3913 -5.9571 H 0 0 0 0 0 0 -1.7757 -0.1769 -4.8128 H 0 0 0 0 0 0 -2.0109 0.9976 -2.6707 H 0 0 0 0 0 0 -3.4450 -2.6414 -0.8302 H 0 0 0 0 0 0 -3.2046 -3.8216 -2.9898 H 0 0 0 0 0 0 -2.2892 -0.5673 0.5160 H 0 0 0 0 0 0 -3.9166 -0.2585 0.1293 H 0 0 0 0 0 0 -0.3179 -0.0983 -0.1399 H 0 0 0 0 0 0 1.9590 0.7243 0.1565 H 0 0 0 0 0 0 2.3897 3.1657 0.4127 H 0 0 0 0 0 0 0.5323 4.7554 0.3785 H 0 0 0 0 0 0 -4.2626 4.3421 -0.2010 H 0 0 0 0 0 0 -1.2577 5.9675 1.3836 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862729 > 14.569 > 8.85868e-05 > 1 > ZINC03862729-546 $$$$ ZINC03862730 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.3760 2.8621 0.3244 C 0 0 0 0 0 0 1.1671 1.4780 0.2301 C 0 0 0 0 0 0 -0.1364 0.9780 0.0662 C 0 0 0 0 0 0 -1.2548 1.8521 0.0129 C 0 0 0 0 0 0 -1.0414 3.2522 0.1157 C 0 0 0 0 0 0 0.2814 3.7401 0.2542 C 0 0 0 0 0 0 -2.2349 4.1237 -0.0166 C 0 0 0 0 0 0 -3.4361 3.5884 -0.3038 C 0 0 0 0 0 0 -3.6565 2.1626 -0.4668 C 0 0 0 0 0 0 -4.7550 1.7141 -0.8073 O 0 0 0 0 0 0 -2.5930 1.3496 -0.1930 N 0 0 0 0 0 0 -2.8316 -0.1091 -0.1808 C 0 0 0 0 0 0 -2.6874 -0.8266 -1.5238 C 0 0 0 0 0 0 -3.0879 -2.1767 -1.6170 C 0 0 0 0 0 0 -2.9632 -2.8769 -2.8329 C 0 0 0 0 0 0 -2.4343 -2.2322 -3.9665 C 0 0 0 0 0 0 -2.0303 -0.8869 -3.8828 C 0 0 0 0 0 0 -2.1546 -0.1859 -2.6675 C 0 0 0 0 0 0 -2.2790 -3.0925 -5.4540 Cl 0 0 0 0 0 0 -2.1312 5.6557 0.3101 C 0 0 0 0 0 0 -2.9123 6.3921 -0.3310 O 0 0 0 0 0 0 2.3729 3.2602 0.4394 H 0 0 0 0 0 0 2.0074 0.8013 0.2681 H 0 0 0 0 0 0 -0.2406 -0.0891 -0.0433 H 0 0 0 0 0 0 0.4787 4.8005 0.3059 H 0 0 0 0 0 0 -4.2896 4.2481 -0.3633 H 0 0 0 0 0 0 -2.2016 -0.5939 0.5627 H 0 0 0 0 0 0 -3.8368 -0.3155 0.1922 H 0 0 0 0 0 0 -3.4977 -2.6791 -0.7529 H 0 0 0 0 0 0 -3.2747 -3.9085 -2.8980 H 0 0 0 0 0 0 -1.6256 -0.3891 -4.7514 H 0 0 0 0 0 0 -1.8369 0.8467 -2.6293 H 0 0 0 0 0 0 -1.3629 5.9995 1.2341 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862730 > 13.1631 > 0.000138654 > 1 > ZINC03862730-547 $$$$ ZINC03862732 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.4458 -3.2096 -0.3649 C 0 0 0 0 0 0 2.3049 -2.3693 -1.6222 C 0 0 0 0 0 0 2.2030 -3.0207 -2.8702 C 0 0 0 0 0 0 2.0750 -2.2752 -4.0559 C 0 0 0 0 0 0 2.0487 -0.8710 -3.9994 C 0 0 0 0 0 0 2.1499 -0.2146 -2.7592 C 0 0 0 0 0 0 2.2790 -0.9520 -1.5577 C 0 0 0 0 0 0 2.3790 -0.2435 -0.2003 C 0 0 0 0 0 0 2.3519 1.2349 -0.2221 N 0 0 0 0 0 0 1.0793 1.9173 -0.2355 C 0 0 0 0 0 0 -0.1385 1.2040 -0.3948 C 0 0 0 0 0 0 -1.3717 1.8769 -0.4430 C 0 0 0 0 0 0 -1.4059 3.2765 -0.3506 C 0 0 0 0 0 0 -0.2077 3.9969 -0.2102 C 0 0 0 0 0 0 1.0416 3.3331 -0.1336 C 0 0 0 0 0 0 2.3463 4.0328 -0.0345 C 0 0 0 0 0 0 3.4956 3.3372 -0.1205 C 0 0 0 0 0 0 3.5475 1.8945 -0.2778 C 0 0 0 0 0 0 4.6204 1.3018 -0.4240 O 0 0 0 0 0 0 2.3950 5.5647 0.3057 C 0 0 0 0 0 0 3.3687 6.1871 -0.1719 O 0 0 0 0 0 0 1.6225 -3.0139 0.3221 H 0 0 0 0 0 0 2.4409 -4.2750 -0.5951 H 0 0 0 0 0 0 3.3847 -2.9838 0.1411 H 0 0 0 0 0 0 2.2250 -4.0990 -2.9260 H 0 0 0 0 0 0 1.9996 -2.7788 -5.0082 H 0 0 0 0 0 0 1.9529 -0.2914 -4.9058 H 0 0 0 0 0 0 2.1261 0.8658 -2.7492 H 0 0 0 0 0 0 3.2914 -0.5930 0.2855 H 0 0 0 0 0 0 1.5968 -0.6083 0.4631 H 0 0 0 0 0 0 -0.1583 0.1324 -0.5115 H 0 0 0 0 0 0 -2.2886 1.3207 -0.5667 H 0 0 0 0 0 0 -2.3450 3.8067 -0.3976 H 0 0 0 0 0 0 -0.2669 5.0741 -0.1653 H 0 0 0 0 0 0 4.4273 3.8735 -0.0142 H 0 0 0 0 0 0 1.5306 6.0115 1.0904 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862732 > 14.7551 > 9.75421e-05 > 1 > ZINC03862732-548 $$$$ ZINC03862733 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.4108 2.7527 0.6558 C 0 0 0 0 0 0 -1.1701 1.3849 0.4589 C 0 0 0 0 0 0 0.1297 0.9408 0.1607 C 0 0 0 0 0 0 1.2106 1.8563 0.0524 C 0 0 0 0 0 0 0.9514 3.2461 0.1890 C 0 0 0 0 0 0 -0.3578 3.6732 0.5230 C 0 0 0 0 0 0 2.1005 4.1644 -0.0082 C 0 0 0 0 0 0 3.3189 3.6742 -0.3007 C 0 0 0 0 0 0 3.6055 2.2560 -0.4138 C 0 0 0 0 0 0 4.7380 1.8510 -0.6920 O 0 0 0 0 0 0 2.5606 1.4026 -0.1941 N 0 0 0 0 0 0 2.8402 -0.0490 -0.2459 C 0 0 0 0 0 0 2.6606 -0.7151 -1.6105 C 0 0 0 0 0 0 2.1120 -0.0278 -2.7192 C 0 0 0 0 0 0 1.9576 -0.6819 -3.9568 C 0 0 0 0 0 0 2.3472 -2.0274 -4.0978 C 0 0 0 0 0 0 2.8916 -2.7186 -2.9995 C 0 0 0 0 0 0 3.0464 -2.0644 -1.7622 C 0 0 0 0 0 0 3.3655 -4.3690 -3.1683 Cl 0 0 0 0 0 0 1.8788 5.7177 -0.0212 C 0 0 0 0 0 0 2.8240 6.3934 0.4408 O 0 0 0 0 0 0 -2.4025 3.1070 0.8936 H 0 0 0 0 0 0 -1.9808 0.6765 0.5403 H 0 0 0 0 0 0 0.2605 -0.1182 0.0099 H 0 0 0 0 0 0 -0.5818 4.7190 0.6699 H 0 0 0 0 0 0 4.1217 4.3746 -0.4799 H 0 0 0 0 0 0 3.8616 -0.2525 0.0811 H 0 0 0 0 0 0 2.2522 -0.5790 0.5009 H 0 0 0 0 0 0 1.8038 1.0058 -2.6373 H 0 0 0 0 0 0 1.5405 -0.1462 -4.7971 H 0 0 0 0 0 0 2.2300 -2.5289 -5.0467 H 0 0 0 0 0 0 3.4673 -2.6039 -0.9267 H 0 0 0 0 0 0 0.8434 6.1506 -0.5713 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862733 > 14.1137 > 0.00010867 > 1 > ZINC03862733-549 $$$$ ZINC03862736 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.4311 7.4179 2.7056 C 0 0 0 0 0 0 2.5871 7.9503 3.3118 C 0 0 0 0 0 0 3.6591 7.1065 3.6613 C 0 0 0 0 0 0 3.5801 5.7243 3.4062 C 0 0 0 0 0 0 2.4291 5.1808 2.8018 C 0 0 0 0 0 0 1.3483 6.0281 2.4503 C 0 0 0 0 0 0 0.1342 5.4540 1.8012 C 0 0 0 0 0 0 -0.9416 6.2649 1.2424 C 0 0 0 0 0 0 -2.0078 5.6493 0.6819 C 0 0 0 0 0 0 -2.1203 4.1935 0.6140 C 0 0 0 0 0 0 -3.0928 3.6275 0.1201 O 0 0 0 0 0 0 -1.0502 3.5407 1.1535 N 0 0 0 0 0 0 0.0367 4.1657 1.7441 N 0 0 0 0 0 0 -0.9527 2.0736 1.1522 C 0 0 0 0 0 0 0.1007 1.5668 0.1418 C 0 0 0 0 0 0 0.5686 0.1457 0.4527 C 0 0 0 0 0 0 -0.1477 -0.5667 1.1898 O 0 0 0 0 0 0 5.0681 7.7699 4.4025 Cl 0 0 0 0 0 0 0.6269 8.0921 2.4598 H 0 0 0 0 0 0 2.6534 9.0095 3.5117 H 0 0 0 0 0 0 4.4033 5.0770 3.6718 H 0 0 0 0 0 0 2.3952 4.1161 2.6103 H 0 0 0 0 0 0 -0.9001 7.3402 1.2521 H 0 0 0 0 0 0 -2.8064 6.2381 0.2585 H 0 0 0 0 0 0 -1.9100 1.5911 0.9484 H 0 0 0 0 0 0 -0.6838 1.7547 2.1609 H 0 0 0 0 0 0 0.9868 2.2001 0.1553 H 0 0 0 0 0 0 -0.2960 1.5942 -0.8718 H 0 0 0 0 0 0 1.6518 -0.2049 -0.0617 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862736 > 21.6737 > 6.38784e-05 > 1 > ZINC03862736-550 $$$$ ZINC03862739 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7650 1.6420 -1.6601 C 0 0 0 0 0 0 3.5505 3.0259 -2.2415 C 0 0 0 0 0 0 2.8969 4.0546 -1.4856 C 0 0 0 0 0 0 2.7279 5.2743 -2.1296 C 0 0 0 0 0 0 3.2094 5.4573 -3.3937 N 0 0 0 0 0 0 3.8663 4.4124 -4.0812 C 0 0 0 0 0 0 4.0033 3.2216 -3.4708 N 0 0 0 0 0 0 4.2096 4.9691 -5.2894 C 0 0 0 0 0 0 3.7402 6.2953 -5.2578 C 0 0 0 0 0 0 3.1383 6.6203 -4.1333 N 0 0 0 0 0 0 4.9304 4.3136 -6.4005 C 0 0 0 0 0 0 5.3165 3.1303 -6.3169 O 0 0 0 0 0 0 2.0251 6.4554 -1.4655 C 0 0 0 0 0 0 2.4354 3.8074 -0.0509 C 0 0 0 0 0 0 1.1428 3.0121 0.0568 C 0 0 0 0 0 0 1.0146 2.0190 1.0518 C 0 0 0 0 0 0 -0.1773 1.2768 1.1659 C 0 0 0 0 0 0 -1.2492 1.5276 0.2875 C 0 0 0 0 0 0 -1.1289 2.5176 -0.7053 C 0 0 0 0 0 0 0.0636 3.2564 -0.8220 C 0 0 0 0 0 0 -2.1641 2.7611 -1.5425 F 0 0 0 0 0 0 2.8164 1.2006 -1.3571 H 0 0 0 0 0 0 4.2171 0.9789 -2.3994 H 0 0 0 0 0 0 4.4318 1.6849 -0.8003 H 0 0 0 0 0 0 3.8476 7.0138 -6.0582 H 0 0 0 0 0 0 2.7233 6.9870 -0.8200 H 0 0 0 0 0 0 1.6325 7.1668 -2.1919 H 0 0 0 0 0 0 1.1735 6.1290 -0.8711 H 0 0 0 0 0 0 2.3179 4.7416 0.4963 H 0 0 0 0 0 0 3.2302 3.2811 0.4782 H 0 0 0 0 0 0 1.8319 1.8201 1.7302 H 0 0 0 0 0 0 -0.2700 0.5151 1.9259 H 0 0 0 0 0 0 -2.1658 0.9630 0.3690 H 0 0 0 0 0 0 0.1426 4.0050 -1.5963 H 0 0 0 0 0 0 5.1400 5.0003 -7.4246 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862739 > -5.26295 > 9.65462e-05 > 1 > ZINC03862739-551 $$$$ ZINC03862740 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.8569 3.7499 2.0793 C 0 0 0 0 0 0 -0.4471 4.1693 2.4479 C 0 0 0 0 0 0 0.6462 3.9982 1.5341 C 0 0 0 0 0 0 1.8948 4.3987 1.9944 C 0 0 0 0 0 0 2.0280 4.9450 3.2365 N 0 0 0 0 0 0 0.9134 5.0983 4.0892 C 0 0 0 0 0 0 -0.2936 4.6928 3.6548 N 0 0 0 0 0 0 1.4357 5.6715 5.2231 C 0 0 0 0 0 0 2.8142 5.8280 4.9843 C 0 0 0 0 0 0 3.2012 5.4035 3.7999 N 0 0 0 0 0 0 0.7013 6.0507 6.4478 C 0 0 0 0 0 0 -0.5278 5.8642 6.5524 O 0 0 0 0 0 0 3.1685 4.2731 1.1646 C 0 0 0 0 0 0 0.4415 3.4123 0.1386 C 0 0 0 0 0 0 0.8602 1.9538 0.0055 C 0 0 0 0 0 0 1.3635 1.4862 -1.2273 C 0 0 0 0 0 0 1.7528 0.1398 -1.3717 C 0 0 0 0 0 0 1.6403 -0.7476 -0.2854 C 0 0 0 0 0 0 1.1379 -0.2887 0.9461 C 0 0 0 0 0 0 0.7470 1.0568 1.0920 C 0 0 0 0 0 0 2.0138 -2.0411 -0.4276 F 0 0 0 0 0 0 -1.8764 2.7167 1.7344 H 0 0 0 0 0 0 -2.5204 3.8241 2.9426 H 0 0 0 0 0 0 -2.2539 4.3969 1.2981 H 0 0 0 0 0 0 3.5231 6.2533 5.6808 H 0 0 0 0 0 0 3.4479 5.2492 0.7691 H 0 0 0 0 0 0 3.9915 3.9134 1.7830 H 0 0 0 0 0 0 3.0748 3.5756 0.3359 H 0 0 0 0 0 0 0.9960 4.0204 -0.5770 H 0 0 0 0 0 0 -0.5977 3.4975 -0.1754 H 0 0 0 0 0 0 1.4538 2.1587 -2.0677 H 0 0 0 0 0 0 2.1389 -0.2173 -2.3144 H 0 0 0 0 0 0 1.0549 -0.9697 1.7801 H 0 0 0 0 0 0 0.3677 1.3938 2.0465 H 0 0 0 0 0 0 1.3670 6.5664 7.3725 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862740 > -6.56118 > 9.69649e-05 > 1 > ZINC03862740-552 $$$$ ZINC03862741 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7566 1.6370 -1.6712 C 0 0 0 0 0 0 3.5452 3.0246 -2.2448 C 0 0 0 0 0 0 2.9014 4.0527 -1.4799 C 0 0 0 0 0 0 2.7336 5.2761 -2.1171 C 0 0 0 0 0 0 3.2076 5.4628 -3.3835 N 0 0 0 0 0 0 3.8552 4.4181 -4.0801 C 0 0 0 0 0 0 3.9908 3.2239 -3.4761 N 0 0 0 0 0 0 4.1928 4.9788 -5.2881 C 0 0 0 0 0 0 3.7296 6.3069 -5.2473 C 0 0 0 0 0 0 3.1365 6.6294 -4.1174 N 0 0 0 0 0 0 4.9032 4.3252 -6.4069 C 0 0 0 0 0 0 5.2842 3.1397 -6.3314 O 0 0 0 0 0 0 2.0396 6.4568 -1.4431 C 0 0 0 0 0 0 2.4472 3.8007 -0.0437 C 0 0 0 0 0 0 1.1493 3.0146 0.0673 C 0 0 0 0 0 0 1.0148 2.0265 1.0661 C 0 0 0 0 0 0 -0.1816 1.2921 1.1832 C 0 0 0 0 0 0 -1.2518 1.5455 0.3038 C 0 0 0 0 0 0 -1.1253 2.5310 -0.6933 C 0 0 0 0 0 0 0.0720 3.2623 -0.8125 C 0 0 0 0 0 0 -2.4416 2.8451 -1.7625 Cl 0 0 0 0 0 0 2.8083 1.2002 -1.3606 H 0 0 0 0 0 0 4.1974 0.9741 -2.4176 H 0 0 0 0 0 0 4.4321 1.6723 -0.8178 H 0 0 0 0 0 0 3.8347 7.0285 -6.0452 H 0 0 0 0 0 0 2.7439 6.9827 -0.7996 H 0 0 0 0 0 0 1.6452 7.1731 -2.1638 H 0 0 0 0 0 0 1.1905 6.1307 -0.8449 H 0 0 0 0 0 0 2.3403 4.7327 0.5094 H 0 0 0 0 0 0 3.2411 3.2651 0.4774 H 0 0 0 0 0 0 1.8308 1.8252 1.7454 H 0 0 0 0 0 0 -0.2786 0.5341 1.9465 H 0 0 0 0 0 0 -2.1708 0.9849 0.3898 H 0 0 0 0 0 0 0.1581 4.0082 -1.5890 H 0 0 0 0 0 0 5.1092 5.0156 -7.4293 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862741 > -5.22965 > 0.000113653 > 1 > ZINC03862741-553 $$$$ ZINC03862744 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.7518 -0.1703 -1.6587 C 0 0 0 0 0 0 -2.2008 1.2367 -1.7808 C 0 0 0 0 0 0 -1.1074 1.6797 -0.9653 C 0 0 0 0 0 0 -0.7020 2.9959 -1.1456 C 0 0 0 0 0 0 -1.3143 3.7831 -2.0762 N 0 0 0 0 0 0 -2.3835 3.2904 -2.8566 C 0 0 0 0 0 0 -2.7910 2.0217 -2.6696 N 0 0 0 0 0 0 -2.7333 4.3525 -3.6546 C 0 0 0 0 0 0 -1.8590 5.4023 -3.3158 C 0 0 0 0 0 0 -0.9948 5.0924 -2.3726 N 0 0 0 0 0 0 -3.8096 4.3900 -4.6663 C 0 0 0 0 0 0 -4.5341 3.3975 -4.8814 O 0 0 0 0 0 0 0.4317 3.6221 -0.3393 C 0 0 0 0 0 0 -0.4324 0.7520 0.0462 C 0 0 0 0 0 0 -0.9288 0.8949 1.4811 C 0 0 0 0 0 0 -2.1672 1.5100 1.7800 C 0 0 0 0 0 0 -2.6014 1.6261 3.1148 C 0 0 0 0 0 0 -1.8044 1.1256 4.1617 C 0 0 0 0 0 0 -0.5732 0.5076 3.8706 C 0 0 0 0 0 0 -0.1374 0.3913 2.5369 C 0 0 0 0 0 0 1.0479 -0.2096 2.2744 F 0 0 0 0 0 0 -2.9871 -0.4050 -0.6211 H 0 0 0 0 0 0 -3.6688 -0.2781 -2.2405 H 0 0 0 0 0 0 -2.0307 -0.8946 -2.0355 H 0 0 0 0 0 0 -1.8641 6.3865 -3.7627 H 0 0 0 0 0 0 1.3738 3.5061 -0.8740 H 0 0 0 0 0 0 0.2647 4.6872 -0.1773 H 0 0 0 0 0 0 0.5309 3.1748 0.6478 H 0 0 0 0 0 0 -0.5459 -0.2899 -0.2502 H 0 0 0 0 0 0 0.6439 0.9263 0.0212 H 0 0 0 0 0 0 -2.7948 1.9015 0.9918 H 0 0 0 0 0 0 -3.5478 2.1016 3.3312 H 0 0 0 0 0 0 -2.1374 1.2153 5.1853 H 0 0 0 0 0 0 0.0424 0.1199 4.6682 H 0 0 0 0 0 0 -3.9622 5.4611 -5.2937 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862744 > -2.13643 > 7.36926e-05 > 1 > ZINC03862744-554 $$$$ ZINC03862746 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2924 -1.9079 0.2141 C 0 0 0 0 0 0 1.2598 -0.4014 0.0684 C 0 0 0 0 0 0 0.2849 0.2117 -0.7453 C 0 0 0 0 0 0 0.2484 1.6143 -0.8713 C 0 0 0 0 0 0 1.1831 2.4147 -0.1821 C 0 0 0 0 0 0 2.1583 1.7986 0.6302 C 0 0 0 0 0 0 2.1958 0.3966 0.7577 C 0 0 0 0 0 0 1.1582 3.9320 -0.3326 C 0 0 0 0 0 0 1.1866 4.7048 0.9004 N 0 0 0 0 0 0 0.5532 4.5025 2.0557 C 0 0 0 0 0 0 -0.2833 3.6061 2.1934 O 0 0 0 0 0 0 0.9552 5.3408 3.2543 C 0 0 0 0 0 0 0.8230 4.7205 4.5228 C 0 0 0 0 0 0 1.0727 5.4140 5.7205 C 0 0 0 0 0 0 1.4485 6.7644 5.6753 C 0 0 0 0 0 0 1.5855 7.4034 4.4310 C 0 0 0 0 0 0 1.3643 6.7183 3.2134 C 0 0 0 0 0 0 1.5853 7.5213 1.9566 C 0 0 0 0 0 0 2.2574 7.0258 1.0236 O 0 0 0 0 0 0 0.9162 -2.3941 -0.6862 H 0 0 0 0 0 0 2.3098 -2.2588 0.3880 H 0 0 0 0 0 0 0.6727 -2.2141 1.0571 H 0 0 0 0 0 0 -0.4438 -0.3875 -1.2707 H 0 0 0 0 0 0 -0.5058 2.0771 -1.4903 H 0 0 0 0 0 0 2.8719 2.4102 1.1640 H 0 0 0 0 0 0 2.9422 -0.0573 1.3924 H 0 0 0 0 0 0 2.0146 4.2360 -0.9345 H 0 0 0 0 0 0 0.2695 4.2339 -0.8872 H 0 0 0 0 0 0 1.7432 5.5825 0.8845 H 0 0 0 0 0 0 0.5064 3.6886 4.5774 H 0 0 0 0 0 0 0.9590 4.9128 6.6697 H 0 0 0 0 0 0 1.6306 7.3140 6.5862 H 0 0 0 0 0 0 1.8752 8.4445 4.3907 H 0 0 0 0 0 0 1.1461 8.6892 1.9123 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862746 > -28.3993 > 7.81071e-05 > 1 > ZINC03862746-555 $$$$ ZINC03862770 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 9.8161 1.4444 -2.1846 C 0 0 0 0 0 0 9.1325 1.1271 -3.3730 C 0 0 0 0 0 0 7.7627 1.4298 -3.5004 C 0 0 0 0 0 0 7.0593 2.0525 -2.4428 C 0 0 0 0 0 0 7.7564 2.3688 -1.2506 C 0 0 0 0 0 0 9.1284 2.0646 -1.1244 C 0 0 0 0 0 0 7.0769 2.9910 -0.1895 C 0 0 0 0 0 0 5.7098 3.2969 -0.3085 C 0 0 0 0 0 0 4.9826 2.9804 -1.4836 C 0 0 0 0 0 0 5.6792 2.3595 -2.5630 C 0 0 0 0 0 0 5.0398 2.0505 -3.7366 O 0 0 0 0 0 0 3.5241 3.3412 -1.5968 C 0 0 0 0 0 0 2.9586 3.4032 -2.6940 O 0 0 0 0 0 0 2.7485 3.7412 -0.3136 C 0 0 1 0 0 0 3.2729 3.2709 0.5154 H 0 0 0 0 0 0 2.7560 5.2734 -0.0882 C 0 0 0 0 0 0 1.7586 6.0126 -1.0011 C 0 0 0 0 0 0 0.3345 5.4581 -0.8370 C 0 0 0 0 0 0 0.2841 3.9416 -1.0935 C 0 0 0 0 0 0 1.2990 3.1828 -0.2033 C 0 0 1 0 0 0 0.9812 3.3130 0.8303 H 0 0 0 0 0 0 1.2586 1.6589 -0.4232 C 0 0 0 0 0 0 2.2647 1.0157 -0.0515 O 0 0 0 0 0 0 10.8653 1.2095 -2.0849 H 0 0 0 0 0 0 9.6533 0.6479 -4.1886 H 0 0 0 0 0 0 7.2477 1.1768 -4.4156 H 0 0 0 0 0 0 9.6563 2.3037 -0.2134 H 0 0 0 0 0 0 7.5984 3.2373 0.7235 H 0 0 0 0 0 0 5.2380 3.7856 0.5286 H 0 0 0 0 0 0 4.1129 2.2731 -3.6698 H 0 0 0 0 0 0 2.5076 5.4751 0.9539 H 0 0 0 0 0 0 3.7584 5.6742 -0.2423 H 0 0 0 0 0 0 1.7684 7.0789 -0.7751 H 0 0 0 0 0 0 2.0662 5.9175 -2.0434 H 0 0 0 0 0 0 -0.0249 5.6640 0.1717 H 0 0 0 0 0 0 -0.3467 5.9678 -1.5187 H 0 0 0 0 0 0 0.4752 3.7281 -2.1453 H 0 0 0 0 0 0 -0.7231 3.5708 -0.8986 H 0 0 0 0 0 0 0.2228 1.1606 -0.9119 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862770 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 18.4123 > 7.22431e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03862770-556 $$$$ ZINC03862771 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5001 -0.0627 -0.1810 C 0 0 0 0 0 0 1.2936 -0.7847 -0.1229 C 0 0 0 0 0 0 0.0672 -0.1002 -0.0142 C 0 0 0 0 0 0 0.0310 1.3130 0.0378 C 0 0 0 0 0 0 1.2509 2.0308 -0.0203 C 0 0 0 0 0 0 2.4784 1.3439 -0.1298 C 0 0 0 0 0 0 1.2368 3.4349 0.0329 C 0 0 0 0 0 0 0.0174 4.1261 0.1422 C 0 0 0 0 0 0 -1.2203 3.4362 0.1918 C 0 0 0 0 0 0 -1.2002 2.0099 0.1458 C 0 0 0 0 0 0 -2.3605 1.2810 0.2112 O 0 0 0 0 0 0 -2.5143 4.1973 0.3293 C 0 0 0 0 0 0 -3.5721 3.6360 0.6393 O 0 0 0 0 0 0 -2.5086 5.7384 0.2005 C 0 0 2 0 0 0 -1.6554 6.0326 -0.4059 H 0 0 0 0 0 0 -2.3778 6.3870 1.5984 C 0 0 0 0 0 0 -2.3658 7.9213 1.5177 C 0 0 0 0 0 0 -3.6227 8.4410 0.8064 C 0 0 0 0 0 0 -3.7512 7.8300 -0.5979 C 0 0 0 0 0 0 -3.7496 6.2855 -0.5620 C 0 0 1 0 0 0 -4.6586 5.9473 -0.0634 H 0 0 0 0 0 0 -3.8061 5.7580 -2.0058 C 0 0 0 0 0 0 -2.7579 5.2786 -2.4923 O 0 0 0 0 0 0 3.4404 -0.5863 -0.2680 H 0 0 0 0 0 0 1.3031 -1.8637 -0.1655 H 0 0 0 0 0 0 -0.8524 -0.6656 0.0244 H 0 0 0 0 0 0 3.4064 1.8941 -0.1778 H 0 0 0 0 0 0 2.1602 3.9929 -0.0124 H 0 0 0 0 0 0 0.0654 5.2018 0.1879 H 0 0 0 0 0 0 -3.1110 1.8718 0.2376 H 0 0 0 0 0 0 -3.2096 6.0640 2.2267 H 0 0 0 0 0 0 -1.4688 6.0389 2.0898 H 0 0 0 0 0 0 -1.4773 8.2529 0.9787 H 0 0 0 0 0 0 -2.3016 8.3472 2.5191 H 0 0 0 0 0 0 -3.5911 9.5283 0.7341 H 0 0 0 0 0 0 -4.5091 8.1933 1.3917 H 0 0 0 0 0 0 -2.9315 8.1773 -1.2288 H 0 0 0 0 0 0 -4.6677 8.1811 -1.0750 H 0 0 0 0 0 0 -4.8900 5.8945 -2.6099 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862771 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 18.2194 > 0.000118677 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03862771-557 $$$$ ZINC03862772 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3763 -1.1403 -7.1785 C 0 0 0 0 0 0 -2.0892 0.0730 -7.1735 C 0 0 0 0 0 0 -2.0892 0.8857 -6.0229 C 0 0 0 0 0 0 -1.3776 0.4966 -4.8639 C 0 0 0 0 0 0 -0.6622 -0.7260 -4.8791 C 0 0 0 0 0 0 -0.6635 -1.5393 -6.0320 C 0 0 0 0 0 0 0.0536 -1.1291 -3.7391 C 0 0 0 0 0 0 0.0597 -0.3238 -2.5867 C 0 0 0 0 0 0 -0.6551 0.8997 -2.5373 C 0 0 0 0 0 0 -1.3737 1.3088 -3.7005 C 0 0 0 0 0 0 -2.0682 2.4915 -3.7266 O 0 0 0 0 0 0 -0.6179 1.7568 -1.2977 C 0 0 0 0 0 0 -0.9993 2.9335 -1.3059 O 0 0 0 0 0 0 0.0239 1.1997 -0.0057 C 0 0 1 0 0 0 -0.0326 0.1141 -0.0307 H 0 0 0 0 0 0 1.5093 1.6229 0.0738 C 0 0 0 0 0 0 2.1887 1.0881 1.3439 C 0 0 0 0 0 0 1.4373 1.5480 2.6007 C 0 0 0 0 0 0 -0.0344 1.1078 2.5525 C 0 0 0 0 0 0 -0.7503 1.6116 1.2796 C 0 0 2 0 0 0 -0.8211 2.6987 1.3264 H 0 0 0 0 0 0 -2.1890 1.0673 1.2739 C 0 0 0 0 0 0 -2.4555 0.1336 0.4850 O 0 0 0 0 0 0 -1.3787 -1.7657 -8.0588 H 0 0 0 0 0 0 -2.6410 0.3830 -8.0485 H 0 0 0 0 0 0 -2.6444 1.8123 -6.0299 H 0 0 0 0 0 0 -0.1205 -2.4725 -6.0392 H 0 0 0 0 0 0 0.6011 -2.0599 -3.7382 H 0 0 0 0 0 0 0.6321 -0.6767 -1.7444 H 0 0 0 0 0 0 -2.0176 2.9138 -2.8709 H 0 0 0 0 0 0 2.0476 1.2696 -0.8061 H 0 0 0 0 0 0 1.5768 2.7121 0.0584 H 0 0 0 0 0 0 2.2168 -0.0019 1.3131 H 0 0 0 0 0 0 3.2241 1.4269 1.3842 H 0 0 0 0 0 0 1.9144 1.1427 3.4933 H 0 0 0 0 0 0 1.4878 2.6342 2.6862 H 0 0 0 0 0 0 -0.0964 0.0191 2.5946 H 0 0 0 0 0 0 -0.5623 1.4735 3.4347 H 0 0 0 0 0 0 -2.9799 1.5668 2.1005 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862772 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 18.2194 > 7.34752e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03862772-558 $$$$ ZINC03862776 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 9.3810 1.2537 -1.6293 C 0 0 0 0 0 0 8.4657 2.1195 -0.7430 C 0 0 0 0 0 0 8.7388 3.6009 -1.0579 C 0 0 0 0 0 0 8.8075 1.8417 0.7316 C 0 0 0 0 0 0 7.0205 1.8021 -0.9995 C 0 0 0 0 0 0 6.3651 0.9335 -1.8283 C 0 0 0 0 0 0 4.9753 1.1212 -1.5904 C 0 0 0 0 0 0 4.8677 2.0930 -0.6309 C 0 0 0 0 0 0 6.1155 2.5120 -0.2669 O 0 0 0 0 0 0 3.6825 2.7022 0.0136 C 0 0 0 0 0 0 3.8208 3.5789 0.8701 O 0 0 0 0 0 0 2.5072 2.2204 -0.4149 N 0 0 0 0 0 0 1.1580 2.5117 -0.0768 C 0 0 0 0 0 0 0.8112 3.4855 0.8938 C 0 0 0 0 0 0 -0.5365 3.7456 1.2013 C 0 0 0 0 0 0 -1.5558 3.0372 0.5440 C 0 0 0 0 0 0 -1.2229 2.0688 -0.4208 C 0 0 0 0 0 0 0.1239 1.7870 -0.7495 C 0 0 0 0 0 0 0.3996 0.7261 -1.8030 C 0 0 0 0 0 0 1.5857 0.4544 -2.1157 O 0 0 0 0 0 0 9.1824 1.4241 -2.6881 H 0 0 0 0 0 0 10.4340 1.4740 -1.4531 H 0 0 0 0 0 0 9.2306 0.1912 -1.4340 H 0 0 0 0 0 0 8.1291 4.2557 -0.4336 H 0 0 0 0 0 0 9.7829 3.8637 -0.8886 H 0 0 0 0 0 0 8.5003 3.8322 -2.0965 H 0 0 0 0 0 0 8.6187 0.7989 0.9889 H 0 0 0 0 0 0 9.8535 2.0555 0.9507 H 0 0 0 0 0 0 8.1995 2.4538 1.3995 H 0 0 0 0 0 0 6.8226 0.2451 -2.5225 H 0 0 0 0 0 0 4.1476 0.6076 -2.0634 H 0 0 0 0 0 0 2.5407 1.4881 -1.1361 H 0 0 0 0 0 0 1.5647 4.0495 1.4194 H 0 0 0 0 0 0 -0.7844 4.4899 1.9425 H 0 0 0 0 0 0 -2.5924 3.2311 0.7745 H 0 0 0 0 0 0 -2.0090 1.5249 -0.9253 H 0 0 0 0 0 0 -0.5679 0.1425 -2.3396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862776 > 8.71173 > 7.66331e-05 > 1 > ZINC03862776-559 $$$$ ZINC03862782 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.1789 6.1425 -0.0229 C 0 0 0 0 0 0 2.9455 6.5906 0.4862 C 0 0 0 0 0 0 1.8445 5.7128 0.5423 C 0 0 0 0 0 0 1.9616 4.3789 0.0890 C 0 0 0 0 0 0 3.2062 3.9411 -0.4194 C 0 0 0 0 0 0 4.3087 4.8163 -0.4758 C 0 0 0 0 0 0 0.8118 3.4637 0.1566 C 0 0 0 0 0 0 -0.3639 3.6250 0.8523 C 0 0 0 0 0 0 -1.4550 2.2820 0.6503 S 0 0 0 0 0 0 -0.2652 1.5176 -0.3953 C 0 0 0 0 0 0 0.8350 2.2560 -0.5522 N 0 0 0 0 0 0 -0.4700 0.2745 -0.9902 N 0 0 0 0 0 0 0.5536 -0.4854 -1.7119 C 0 0 0 0 0 0 0.9209 -1.7842 -0.9741 C 0 0 0 0 0 0 -0.3226 -2.6706 -0.7575 C 0 0 0 0 0 0 -1.4396 -1.8327 -0.1040 C 0 0 0 0 0 0 -1.6847 -0.5389 -0.8947 C 0 0 0 0 0 0 0.0094 -3.9210 0.0735 C 0 0 0 0 0 0 -0.8984 -4.3974 0.7902 O 0 0 0 0 0 0 5.0246 6.8133 -0.0659 H 0 0 0 0 0 0 2.8428 7.6080 0.8339 H 0 0 0 0 0 0 0.9051 6.0743 0.9310 H 0 0 0 0 0 0 3.3197 2.9233 -0.7661 H 0 0 0 0 0 0 5.2527 4.4647 -0.8660 H 0 0 0 0 0 0 -0.6527 4.4461 1.4856 H 0 0 0 0 0 0 0.1923 -0.7166 -2.7145 H 0 0 0 0 0 0 1.4516 0.1182 -1.8452 H 0 0 0 0 0 0 1.3763 -1.5494 -0.0110 H 0 0 0 0 0 0 1.6737 -2.3335 -1.5408 H 0 0 0 0 0 0 -0.6717 -3.0269 -1.7257 H 0 0 0 0 0 0 -1.1689 -1.5978 0.9264 H 0 0 0 0 0 0 -2.3588 -2.4176 -0.0528 H 0 0 0 0 0 0 -2.4953 0.0203 -0.4299 H 0 0 0 0 0 0 -2.0298 -0.7838 -1.9000 H 0 0 0 0 0 0 1.1566 -4.4044 -0.0451 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862782 > -14.0044 > 9.75427e-05 > 1 > ZINC03862782-560 $$$$ ZINC03862783 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.4637 -1.8303 -0.7842 C 0 0 0 0 0 0 -1.2567 -0.6875 0.0303 O 0 0 0 0 0 0 -0.0208 -0.0735 -0.0012 C 0 0 0 0 0 0 1.0602 -0.5308 -0.7944 C 0 0 0 0 0 0 2.2951 0.1420 -0.7812 C 0 0 0 0 0 0 2.4887 1.2744 0.0424 C 0 0 0 0 0 0 1.4015 1.7389 0.8170 C 0 0 0 0 0 0 0.1481 1.0778 0.8014 C 0 0 0 0 0 0 -0.9404 1.4974 1.5396 O 0 0 0 0 0 0 -0.8703 2.7729 2.1621 C 0 0 0 0 0 0 3.7247 1.9989 0.0621 N 0 0 0 0 0 0 4.9203 1.3413 0.1257 C 0 0 0 0 0 0 5.0402 0.1174 0.2506 O 0 0 0 0 0 0 6.1523 2.2018 0.0368 C 0 0 0 0 0 0 7.4283 1.5969 -0.0500 C 0 0 0 0 0 0 8.5871 2.3852 -0.1602 C 0 0 0 0 0 0 8.4722 3.7847 -0.1913 C 0 0 0 0 0 0 7.2054 4.3922 -0.1017 C 0 0 0 0 0 0 6.0247 3.6165 0.0303 C 0 0 0 0 0 0 4.6473 4.1885 0.1304 C 0 0 0 0 0 0 3.6310 3.3809 0.1130 N 0 0 0 0 0 0 4.3017 5.7289 0.2977 C 0 0 0 0 0 0 5.2448 6.5318 0.4708 O 0 0 0 0 0 0 -2.4842 -2.1872 -0.6476 H 0 0 0 0 0 0 -1.3358 -1.5942 -1.8414 H 0 0 0 0 0 0 -0.7904 -2.6431 -0.5087 H 0 0 0 0 0 0 0.9693 -1.3964 -1.4303 H 0 0 0 0 0 0 3.0966 -0.2208 -1.4076 H 0 0 0 0 0 0 1.5534 2.6195 1.4229 H 0 0 0 0 0 0 -1.8375 3.0117 2.6034 H 0 0 0 0 0 0 -0.1314 2.7841 2.9643 H 0 0 0 0 0 0 -0.6337 3.5592 1.4431 H 0 0 0 0 0 0 7.5174 0.5199 -0.0367 H 0 0 0 0 0 0 9.5585 1.9181 -0.2271 H 0 0 0 0 0 0 9.3529 4.4027 -0.2840 H 0 0 0 0 0 0 7.1689 5.4690 -0.1412 H 0 0 0 0 0 0 3.0878 6.0398 0.2731 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862783 > 81.9917 > 0.000106052 > 1 > ZINC03862783-561 $$$$ ZINC03862786 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2849 4.6290 6.7808 C 0 0 0 0 0 0 1.5723 3.4153 6.1034 O 0 0 0 0 0 0 2.0469 3.4923 4.8119 C 0 0 0 0 0 0 2.3461 2.2791 4.1653 C 0 0 0 0 0 0 2.8367 2.2633 2.8460 C 0 0 0 0 0 0 3.0471 3.4682 2.1336 C 0 0 0 0 0 0 2.7339 4.6872 2.7841 C 0 0 0 0 0 0 2.2445 4.7020 4.1044 C 0 0 0 0 0 0 3.5304 3.4299 0.7777 N 0 0 0 0 0 0 3.3385 2.2636 -0.0956 C 0 0 2 0 0 0 3.9067 1.4530 0.3628 H 0 0 0 0 0 0 3.9683 2.6434 -1.4573 C 0 0 1 0 0 0 3.1838 2.8423 -2.1874 H 0 0 0 0 0 0 4.7325 3.9480 -1.2101 C 0 0 0 0 0 0 4.2881 4.3676 0.1723 C 0 0 0 0 0 0 4.6189 5.4612 0.6369 O 0 0 0 0 0 0 4.8870 1.5722 -2.0602 C 0 0 0 0 0 0 4.8142 0.4070 -1.6149 O 0 0 0 0 0 0 1.8875 1.7964 -0.2596 C 0 0 0 0 0 0 0.7951 2.6807 -0.1013 C 0 0 0 0 0 0 -0.5248 2.2160 -0.2652 C 0 0 0 0 0 0 -0.7631 0.8699 -0.5992 C 0 0 0 0 0 0 0.3193 -0.0117 -0.7738 C 0 0 0 0 0 0 1.6388 0.4516 -0.6067 C 0 0 0 0 0 0 -2.0334 0.4262 -0.7557 F 0 0 0 0 0 0 0.4985 5.1906 6.2747 H 0 0 0 0 0 0 0.9337 4.4044 7.7877 H 0 0 0 0 0 0 2.1744 5.2538 6.8733 H 0 0 0 0 0 0 2.1972 1.3459 4.6875 H 0 0 0 0 0 0 3.0499 1.3061 2.3937 H 0 0 0 0 0 0 2.8532 5.6330 2.2774 H 0 0 0 0 0 0 2.0263 5.6603 4.5481 H 0 0 0 0 0 0 4.4820 4.7064 -1.9502 H 0 0 0 0 0 0 5.8157 3.8158 -1.2083 H 0 0 0 0 0 0 0.9620 3.7180 0.1476 H 0 0 0 0 0 0 -1.3567 2.8914 -0.1381 H 0 0 0 0 0 0 0.1404 -1.0415 -1.0426 H 0 0 0 0 0 0 2.4716 -0.2233 -0.7586 H 0 0 0 0 0 0 5.6532 1.9453 -2.9732 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862786 > 10_R_9_19_12_11 > 12_R_17_10_14_13 > -0.315868 > 0.000113495 > 1 > 10_R_9_19_12_11 > 12_R_17_10_14_13 > 10_R_9_19_12_11 > 12_R_17_10_14_13 > ZINC03862786-562 $$$$ ZINC03862787 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5410 8.4883 0.2576 C 0 0 0 0 0 0 2.4570 7.5000 -0.1885 O 0 0 0 0 0 0 2.0593 6.1814 -0.1357 C 0 0 0 0 0 0 2.9978 5.2117 -0.5326 C 0 0 0 0 0 0 2.6770 3.8411 -0.5101 C 0 0 0 0 0 0 1.3959 3.3976 -0.1010 C 0 0 0 0 0 0 0.4598 4.3781 0.3122 C 0 0 0 0 0 0 0.7820 5.7487 0.2926 C 0 0 0 0 0 0 1.0851 1.9910 -0.0780 N 0 0 0 0 0 0 2.1192 0.9463 -0.1098 C 0 0 1 0 0 0 2.9237 1.2434 0.5679 H 0 0 0 0 0 0 1.4142 -0.3182 0.4212 C 0 0 2 0 0 0 1.7747 -1.2290 -0.0568 H 0 0 0 0 0 0 -0.0708 -0.0773 0.1125 C 0 0 0 0 0 0 -0.1422 1.4271 -0.0702 C 0 0 0 0 0 0 -1.2180 1.9924 -0.2864 O 0 0 0 0 0 0 1.6830 -0.4544 1.9238 C 0 0 0 0 0 0 0.8782 0.0748 2.7191 O 0 0 0 0 0 0 2.7515 0.6703 -1.4803 C 0 0 0 0 0 0 2.1996 1.1652 -2.6856 C 0 0 0 0 0 0 2.8199 0.8834 -3.9186 C 0 0 0 0 0 0 3.9904 0.1032 -3.9591 C 0 0 0 0 0 0 4.5413 -0.3974 -2.7653 C 0 0 0 0 0 0 3.9232 -0.1146 -1.5318 C 0 0 0 0 0 0 4.5845 -0.1657 -5.1461 F 0 0 0 0 0 0 0.6362 8.4963 -0.3515 H 0 0 0 0 0 0 1.2719 8.3384 1.3041 H 0 0 0 0 0 0 2.0037 9.4715 0.1739 H 0 0 0 0 0 0 3.9805 5.5224 -0.8539 H 0 0 0 0 0 0 3.4372 3.1401 -0.8186 H 0 0 0 0 0 0 -0.5190 4.0952 0.6696 H 0 0 0 0 0 0 0.0263 6.4450 0.6194 H 0 0 0 0 0 0 -0.7470 -0.4097 0.9010 H 0 0 0 0 0 0 -0.3614 -0.5677 -0.8147 H 0 0 0 0 0 0 1.3014 1.7654 -2.6771 H 0 0 0 0 0 0 2.3981 1.2644 -4.8361 H 0 0 0 0 0 0 5.4357 -1.0009 -2.7956 H 0 0 0 0 0 0 4.3407 -0.5079 -0.6136 H 0 0 0 0 0 0 2.7345 -1.0492 2.2373 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862787 > 10_S_9_19_12_11 > 12_S_17_10_14_13 > -0.813896 > 3.53484e-05 > 1 > 10_S_9_19_12_11 > 12_S_17_10_14_13 > 10_S_9_19_12_11 > 12_S_17_10_14_13 > ZINC03862787-563 $$$$ ZINC03862788 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0785 -4.9326 -0.0956 C 0 0 0 0 0 0 0.0841 -4.1940 0.2482 O 0 0 0 0 0 0 0.0264 -2.8200 0.1589 C 0 0 0 0 0 0 1.1913 -2.1056 0.4915 C 0 0 0 0 0 0 1.2233 -0.6994 0.4278 C 0 0 0 0 0 0 0.0844 0.0405 0.0202 C 0 0 0 0 0 0 -1.0887 -0.6863 -0.3002 C 0 0 0 0 0 0 -1.1200 -2.0924 -0.2376 C 0 0 0 0 0 0 0.0825 1.4816 -0.0432 N 0 0 0 0 0 0 -1.1609 2.2681 -0.0853 C 0 0 1 0 0 0 -1.8701 1.8567 0.6341 H 0 0 0 0 0 0 -0.7040 3.6485 0.4429 C 0 0 1 0 0 0 -0.6920 3.6103 1.5328 H 0 0 0 0 0 0 0.7467 3.7609 -0.0262 C 0 0 0 0 0 0 1.1559 2.3050 -0.0897 C 0 0 0 0 0 0 2.3405 1.9796 -0.1924 O 0 0 0 0 0 0 -1.5765 4.8504 0.0759 C 0 0 0 0 0 0 -2.7544 4.8157 0.4917 O 0 0 0 0 0 0 -1.8350 2.2777 -1.4727 C 0 0 0 0 0 0 -1.1031 2.0750 -2.6680 C 0 0 0 0 0 0 -1.7590 2.0643 -3.9147 C 0 0 0 0 0 0 -3.1502 2.2601 -3.9831 C 0 0 0 0 0 0 -3.8859 2.4699 -2.8034 C 0 0 0 0 0 0 -3.2310 2.4757 -1.5568 C 0 0 0 0 0 0 -3.7792 2.2412 -5.1830 F 0 0 0 0 0 0 -1.3675 -4.7603 -1.1333 H 0 0 0 0 0 0 -0.8748 -5.9972 0.0175 H 0 0 0 0 0 0 -1.9152 -4.6855 0.5592 H 0 0 0 0 0 0 2.0743 -2.6430 0.8031 H 0 0 0 0 0 0 2.1419 -0.2098 0.7118 H 0 0 0 0 0 0 -1.9902 -0.1807 -0.6109 H 0 0 0 0 0 0 -2.0420 -2.5862 -0.5011 H 0 0 0 0 0 0 1.3610 4.3310 0.6693 H 0 0 0 0 0 0 0.8328 4.2010 -1.0205 H 0 0 0 0 0 0 -0.0338 1.9310 -2.6456 H 0 0 0 0 0 0 -1.1946 1.9128 -4.8217 H 0 0 0 0 0 0 -4.9499 2.6422 -2.8535 H 0 0 0 0 0 0 -3.7975 2.6714 -0.6565 H 0 0 0 0 0 0 -1.0491 5.7974 -0.5457 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862788 > 10_S_9_19_12_11 > 12_R_17_10_14_13 > 4.09543 > 0.000144791 > 1 > 10_S_9_19_12_11 > 12_R_17_10_14_13 > 10_S_9_19_12_11 > 12_R_17_10_14_13 > ZINC03862788-564 $$$$ ZINC03862801 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.4167 -2.9915 -0.3986 C 0 0 0 0 0 0 -1.1933 -2.1159 -0.2046 C 0 0 0 0 0 0 -1.2469 -0.7401 -0.1934 C 0 0 0 0 0 0 -0.0367 -0.0210 -0.0084 C 0 0 0 0 0 0 1.1474 -0.6052 0.1521 N 0 0 0 0 0 0 1.1854 -1.9494 0.1406 C 0 0 0 0 0 0 0.0175 -2.7156 -0.0371 N 0 0 0 0 0 0 0.2752 -4.0545 -0.0188 N 0 0 0 0 0 0 1.5832 -4.1334 0.1667 C 0 0 0 0 0 0 2.1890 -2.8517 0.2712 C 0 0 0 0 0 0 2.3986 -5.3922 0.2644 C 0 0 0 0 0 0 3.6353 -5.2811 0.4402 O 0 0 0 0 0 0 -0.0213 1.4587 0.0194 C 0 0 0 0 0 0 -1.0999 2.1851 0.5764 C 0 0 0 0 0 0 -1.0959 3.5945 0.5946 C 0 0 0 0 0 0 -0.0079 4.3024 0.0526 C 0 0 0 0 0 0 1.0747 3.5984 -0.5043 C 0 0 0 0 0 0 1.0647 2.1893 -0.5190 C 0 0 0 0 0 0 -0.0029 6.0272 0.0721 Cl 0 0 0 0 0 0 -2.5437 -3.6484 0.4626 H 0 0 0 0 0 0 -3.3223 -2.3994 -0.5217 H 0 0 0 0 0 0 -2.2878 -3.6192 -1.2811 H 0 0 0 0 0 0 -2.1890 -0.2256 -0.3387 H 0 0 0 0 0 0 3.2464 -2.7191 0.4242 H 0 0 0 0 0 0 -1.9351 1.6550 1.0090 H 0 0 0 0 0 0 -1.9253 4.1332 1.0281 H 0 0 0 0 0 0 1.9144 4.1364 -0.9186 H 0 0 0 0 0 0 1.9017 1.6551 -0.9466 H 0 0 0 0 0 0 1.8464 -6.5112 0.1708 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862801 > -8.38202 > 9.23528e-05 > 1 > ZINC03862801-565 $$$$ ZINC03862816 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2640 2.6204 -0.4744 C 0 0 0 0 0 0 -0.2704 3.6180 -0.5146 C 0 0 0 0 0 0 1.0481 3.3291 -0.0866 C 0 0 0 0 0 0 1.3550 2.0292 0.3691 C 0 0 0 0 0 0 0.3608 1.0322 0.4087 C 0 0 0 0 0 0 -0.9494 1.3284 -0.0119 C 0 0 0 0 0 0 0.7402 -0.5551 0.9699 Cl 0 0 0 0 0 0 2.1094 4.2706 -0.1018 N 0 0 0 0 0 0 2.1071 5.6004 -0.2856 C 0 0 0 0 0 0 1.1126 6.2871 -0.5308 O 0 0 0 0 0 0 3.4999 6.2287 -0.1963 C 0 0 1 0 0 0 4.0952 5.7547 -0.9804 H 0 0 0 0 0 0 3.6094 7.7736 -0.3560 C 0 0 1 0 0 0 2.9207 8.2438 -1.0585 H 0 0 0 0 0 0 3.4892 8.2402 1.1027 C 0 0 0 0 0 0 4.6872 7.4014 1.5771 C 0 0 1 0 0 0 4.9790 7.5413 2.6179 H 0 0 0 0 0 0 4.1307 5.9964 1.2176 C 0 0 2 0 0 0 3.3689 5.7348 1.9539 H 0 0 0 0 0 0 5.1177 4.8227 1.2020 C 0 0 0 0 0 0 4.6849 3.7744 0.6656 O 0 0 0 0 0 0 5.7204 7.8355 0.5558 C 0 0 0 0 0 0 5.0767 8.0754 -0.5886 C 0 0 0 0 0 0 -2.2671 2.8504 -0.8007 H 0 0 0 0 0 0 -0.5386 4.5974 -0.8806 H 0 0 0 0 0 0 2.3613 1.7974 0.6932 H 0 0 0 0 0 0 -1.7095 0.5625 0.0196 H 0 0 0 0 0 0 3.0488 3.9194 0.1480 H 0 0 0 0 0 0 3.6463 9.3137 1.2218 H 0 0 0 0 0 0 2.5417 7.9707 1.5738 H 0 0 0 0 0 0 6.7839 7.8609 0.7433 H 0 0 0 0 0 0 5.5073 8.3451 -1.5408 H 0 0 0 0 0 0 6.2324 4.9613 1.7465 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862816 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 33.1624 > 9.86923e-05 > 1 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > ZINC03862816-566 $$$$ ZINC03862817 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2652 2.5563 -0.5183 C 0 0 0 0 0 0 -0.2824 3.5656 -0.5274 C 0 0 0 0 0 0 1.0368 3.2813 -0.0973 C 0 0 0 0 0 0 1.3532 1.9745 0.3326 C 0 0 0 0 0 0 0.3700 0.9664 0.3413 C 0 0 0 0 0 0 -0.9395 1.2575 -0.0834 C 0 0 0 0 0 0 0.6774 -0.2858 0.7563 F 0 0 0 0 0 0 2.0888 4.2341 -0.0782 N 0 0 0 0 0 0 2.0878 5.5594 -0.2944 C 0 0 0 0 0 0 1.1058 6.2279 -0.6266 O 0 0 0 0 0 0 3.4698 6.2030 -0.1439 C 0 0 1 0 0 0 4.0904 5.7495 -0.9206 H 0 0 0 0 0 0 3.5995 7.7447 -0.2948 C 0 0 2 0 0 0 3.4468 8.1391 -1.2993 H 0 0 0 0 0 0 5.0244 7.9056 0.2592 C 0 0 0 0 0 0 4.6583 7.3478 1.6422 C 0 0 2 0 0 0 5.4584 7.3673 2.3835 H 0 0 0 0 0 0 4.0914 5.9474 1.2705 C 0 0 2 0 0 0 3.3418 5.6515 2.0063 H 0 0 0 0 0 0 5.1008 4.7959 1.1998 C 0 0 0 0 0 0 4.6443 3.7247 0.7338 O 0 0 0 0 0 0 3.4607 8.2243 1.9508 C 0 0 0 0 0 0 2.8200 8.4467 0.8008 C 0 0 0 0 0 0 -2.2683 2.7826 -0.8467 H 0 0 0 0 0 0 -0.5613 4.5500 -0.8707 H 0 0 0 0 0 0 2.3582 1.7435 0.6605 H 0 0 0 0 0 0 -1.6888 0.4807 -0.0745 H 0 0 0 0 0 0 3.0214 3.8906 0.2065 H 0 0 0 0 0 0 5.7802 7.3126 -0.2609 H 0 0 0 0 0 0 5.3590 8.9437 0.2944 H 0 0 0 0 0 0 3.1689 8.5340 2.9429 H 0 0 0 0 0 0 1.8921 8.9769 0.6478 H 0 0 0 0 0 0 6.2665 4.9832 1.6035 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862817 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 31.8014 > 7.50847e-05 > 1 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > ZINC03862817-567 $$$$ ZINC03862827 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.3044 1.6925 -2.3201 C 0 0 0 0 0 0 -3.0551 2.2094 -1.9006 O 0 0 0 0 0 0 -2.1059 1.3699 -1.4688 C 0 0 0 0 0 0 -2.1501 0.1474 -1.6414 O 0 0 0 0 0 0 -0.9318 2.0667 -0.8480 C 0 0 0 0 0 0 0.3207 1.4210 -0.9853 C 0 0 0 0 0 0 1.4960 1.9832 -0.4563 C 0 0 0 0 0 0 1.4328 3.2032 0.2348 C 0 0 0 0 0 0 0.1968 3.8524 0.3990 C 0 0 0 0 0 0 -0.9971 3.3070 -0.1369 C 0 0 0 0 0 0 -2.2456 3.9528 0.1098 N 0 0 0 0 0 0 -2.5250 5.2566 0.2713 C 0 0 0 0 0 0 -1.6903 6.1650 0.2645 O 0 0 0 0 0 0 -4.0180 5.5632 0.4192 C 0 0 2 0 0 0 -4.4887 5.2198 -0.5050 H 0 0 0 0 0 0 -4.4179 7.0490 0.6593 C 0 0 2 0 0 0 -3.8195 7.8058 0.1512 H 0 0 0 0 0 0 -4.4095 7.1200 2.1937 C 0 0 0 0 0 0 -5.4372 5.9884 2.3525 C 0 0 2 0 0 0 -5.7664 5.7894 3.3723 H 0 0 0 0 0 0 -4.6275 4.8495 1.6726 C 0 0 1 0 0 0 -3.8473 4.5235 2.3624 H 0 0 0 0 0 0 -5.3956 3.5842 1.2720 C 0 0 0 0 0 0 -4.7820 2.8127 0.4984 O 0 0 0 0 0 0 -6.5173 6.4949 1.4164 C 0 0 0 0 0 0 -5.9114 7.1395 0.4171 C 0 0 0 0 0 0 -4.9859 2.5128 -2.5437 H 0 0 0 0 0 0 -4.1935 1.0787 -3.2142 H 0 0 0 0 0 0 -4.7564 1.0873 -1.5326 H 0 0 0 0 0 0 0.3836 0.4792 -1.5118 H 0 0 0 0 0 0 2.4416 1.4754 -0.5765 H 0 0 0 0 0 0 2.3273 3.6393 0.6535 H 0 0 0 0 0 0 0.1763 4.7721 0.9643 H 0 0 0 0 0 0 -3.0930 3.3674 0.1096 H 0 0 0 0 0 0 -3.4363 6.9035 2.6390 H 0 0 0 0 0 0 -4.7656 8.0772 2.5788 H 0 0 0 0 0 0 -7.5698 6.2829 1.5350 H 0 0 0 0 0 0 -6.3689 7.5746 -0.4580 H 0 0 0 0 0 0 -6.5320 3.3850 1.7494 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862827 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > 43.8703 > 6.06295e-05 > 1 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > ZINC03862827-568 $$$$ ZINC03862828 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.1416 -2.7261 1.6802 C 0 0 0 0 0 0 3.3662 -3.4351 0.5595 C 0 0 0 0 0 0 1.9304 -3.4882 0.8182 N 0 0 0 0 0 0 1.0317 -2.4839 0.7886 C 0 0 0 0 0 0 -0.2082 -2.8673 1.1167 N 0 0 0 0 0 0 -0.1426 -4.2346 1.2650 N 0 0 0 0 0 0 1.1295 -4.5555 1.0110 C 0 0 0 0 0 0 1.6978 -6.2197 0.9568 S 0 0 0 0 0 0 1.4753 -6.4528 -0.8388 C 0 0 0 0 0 0 2.1976 -5.4765 -1.7656 C 0 0 0 0 0 0 1.5889 -4.4346 -2.0935 O 0 0 0 0 0 0 1.3476 -1.1218 0.3905 C 0 0 0 0 0 0 1.5688 -0.8594 -0.9777 C 0 0 0 0 0 0 1.8730 0.4453 -1.4113 C 0 0 0 0 0 0 1.9550 1.4940 -0.4747 C 0 0 0 0 0 0 1.7371 1.2334 0.8930 C 0 0 0 0 0 0 1.4348 -0.0718 1.3308 C 0 0 0 0 0 0 1.1752 -0.4007 3.3098 Br 0 0 0 0 0 0 3.8405 -1.6845 1.7839 H 0 0 0 0 0 0 3.9822 -3.2213 2.6383 H 0 0 0 0 0 0 5.2113 -2.7416 1.4714 H 0 0 0 0 0 0 3.7531 -4.4464 0.4374 H 0 0 0 0 0 0 3.5250 -2.9425 -0.4006 H 0 0 0 0 0 0 1.7928 -7.4617 -1.0973 H 0 0 0 0 0 0 0.4097 -6.3958 -1.0596 H 0 0 0 0 0 0 1.5060 -1.6757 -1.6891 H 0 0 0 0 0 0 2.0426 0.6326 -2.4621 H 0 0 0 0 0 0 2.1885 2.4953 -0.8052 H 0 0 0 0 0 0 1.8059 2.0331 1.6148 H 0 0 0 0 0 0 3.3833 -5.7386 -2.0561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862828 > -4.52085 > 0.00014289 > 1 > ZINC03862828-569 $$$$ ZINC03862851 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3868 -4.6588 1.4850 C 0 0 0 0 0 0 -1.1070 -3.3467 1.4631 C 0 0 0 0 0 0 -1.5076 -2.4014 0.3480 C 0 0 0 0 0 0 -2.3625 -1.3206 0.8162 N 0 0 0 0 0 0 -3.7074 -1.2260 0.7928 C 0 0 0 0 0 0 -4.1687 -0.0882 1.3248 N 0 0 0 0 0 0 -3.0519 0.6310 1.6900 N 0 0 0 0 0 0 -2.0106 -0.1289 1.3363 C 0 0 0 0 0 0 -0.3359 0.3334 1.6190 S 0 0 0 0 0 0 -0.2778 1.6875 0.3995 C 0 0 0 0 0 0 -0.5553 1.3745 -1.0720 C 0 0 0 0 0 0 -0.8303 0.1959 -1.3876 O 0 0 0 0 0 0 -4.6026 -2.2469 0.2641 C 0 0 0 0 0 0 -4.7079 -3.5040 0.8950 C 0 0 0 0 0 0 -5.5728 -4.4873 0.3745 C 0 0 0 0 0 0 -6.3370 -4.2135 -0.7772 C 0 0 0 0 0 0 -6.2377 -2.9567 -1.4066 C 0 0 0 0 0 0 -5.3728 -1.9744 -0.8847 C 0 0 0 0 0 0 -1.9346 -5.1255 0.6790 H 0 0 0 0 0 0 -1.0703 -5.2812 2.3085 H 0 0 0 0 0 0 -0.5550 -2.9020 2.2796 H 0 0 0 0 0 0 -2.0147 -2.9331 -0.4572 H 0 0 0 0 0 0 -0.6067 -1.9740 -0.0931 H 0 0 0 0 0 0 -0.9914 2.4516 0.7059 H 0 0 0 0 0 0 0.7078 2.1464 0.4526 H 0 0 0 0 0 0 -4.1218 -3.7065 1.7795 H 0 0 0 0 0 0 -5.6488 -5.4492 0.8595 H 0 0 0 0 0 0 -6.9994 -4.9663 -1.1788 H 0 0 0 0 0 0 -6.8202 -2.7424 -2.2906 H 0 0 0 0 0 0 -5.2861 -1.0085 -1.3637 H 0 0 0 0 0 0 -0.4710 2.3315 -1.8697 O 0 5 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862851 > -6.30449 > 0.000128174 > 1 > ZINC03862851-570 $$$$ ZINC03862855 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1806 2.4165 -1.0239 C 0 0 0 0 0 0 -3.2072 3.3620 -0.8330 C 0 0 0 0 0 0 -3.5201 3.8133 0.4635 C 0 0 0 0 0 0 -2.8041 3.3212 1.5711 C 0 0 0 0 0 0 -1.7771 2.3764 1.3819 C 0 0 0 0 0 0 -1.4663 1.9118 0.0878 C 0 0 0 0 0 0 -0.4078 0.9795 -0.0255 N 0 0 0 0 0 0 -0.2072 0.0104 -0.9288 C 0 0 0 0 0 0 -0.9145 -0.1405 -1.9295 O 0 0 0 0 0 0 1.0431 -0.8804 -0.7110 C 0 0 2 0 0 0 1.8711 -0.1938 -0.5274 H 0 0 0 0 0 0 1.3848 -1.6737 -2.0031 C 0 0 0 0 0 0 2.4829 -2.7015 -1.8077 C 0 0 0 0 0 0 2.8866 -3.1295 -0.6019 C 0 0 0 0 0 0 2.2985 -2.6254 0.7019 C 0 0 0 0 0 0 0.9740 -1.8444 0.5192 C 0 0 1 0 0 0 0.1704 -2.5587 0.3362 H 0 0 0 0 0 0 0.6607 -1.1545 1.8595 C 0 0 0 0 0 0 1.0071 0.0429 1.9943 O 0 0 0 0 0 0 -4.7768 4.9736 0.6925 Cl 0 0 0 0 0 0 -1.9474 2.0871 -2.0254 H 0 0 0 0 0 0 -3.7533 3.7408 -1.6832 H 0 0 0 0 0 0 -3.0403 3.6639 2.5670 H 0 0 0 0 0 0 -1.2289 1.9937 2.2338 H 0 0 0 0 0 0 0.1760 0.8307 0.8163 H 0 0 0 0 0 0 0.5075 -2.2077 -2.3708 H 0 0 0 0 0 0 1.6840 -0.9798 -2.7890 H 0 0 0 0 0 0 2.9308 -3.1094 -2.7013 H 0 0 0 0 0 0 3.6789 -3.8590 -0.5236 H 0 0 0 0 0 0 3.0461 -1.9969 1.1891 H 0 0 0 0 0 0 2.1244 -3.4719 1.3673 H 0 0 0 0 0 0 0.0860 -1.8361 2.7306 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862855 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -26.8952 > 0.000139374 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC03862855-571 $$$$ ZINC03862856 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4995 2.3902 -1.3238 C 0 0 0 0 0 0 2.7044 3.1012 -1.4842 C 0 0 0 0 0 0 3.3793 3.6052 -0.3563 C 0 0 0 0 0 0 2.8501 3.3960 0.9315 C 0 0 0 0 0 0 1.6445 2.6855 1.0937 C 0 0 0 0 0 0 0.9581 2.1869 -0.0382 C 0 0 0 0 0 0 -0.2437 1.4445 0.0452 N 0 0 0 0 0 0 -1.2333 1.5071 0.9463 C 0 0 0 0 0 0 -1.1753 2.1946 1.9704 O 0 0 0 0 0 0 -2.4501 0.5802 0.6924 C 0 0 1 0 0 0 -2.0351 -0.4061 0.4785 H 0 0 0 0 0 0 -3.3148 0.4436 1.9767 C 0 0 0 0 0 0 -4.6181 -0.2985 1.7507 C 0 0 0 0 0 0 -5.1398 -0.5196 0.5347 C 0 0 0 0 0 0 -4.4794 -0.0627 -0.7518 C 0 0 0 0 0 0 -3.3458 0.9685 -0.5300 C 0 0 2 0 0 0 -3.7944 1.9396 -0.3174 H 0 0 0 0 0 0 -2.5881 1.1097 -1.8628 C 0 0 0 0 0 0 -1.5439 0.4326 -2.0149 O 0 0 0 0 0 0 4.8578 4.4739 -0.5501 Cl 0 0 0 0 0 0 0.9771 2.0061 -2.1912 H 0 0 0 0 0 0 3.1060 3.2591 -2.4736 H 0 0 0 0 0 0 3.3681 3.7793 1.7971 H 0 0 0 0 0 0 1.2566 2.5264 2.0886 H 0 0 0 0 0 0 -0.5529 0.9577 -0.8144 H 0 0 0 0 0 0 -2.7426 -0.0710 2.7489 H 0 0 0 0 0 0 -3.5703 1.4264 2.3755 H 0 0 0 0 0 0 -5.1434 -0.6362 2.6314 H 0 0 0 0 0 0 -6.0688 -1.0606 0.4343 H 0 0 0 0 0 0 -4.0950 -0.9451 -1.2663 H 0 0 0 0 0 0 -5.2347 0.3733 -1.4070 H 0 0 0 0 0 0 -3.0675 1.8868 -2.7114 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862856 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -26.8952 > 0.000136638 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03862856-572 $$$$ ZINC03862891 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3856 -0.0227 0.1999 C 0 0 0 0 0 0 1.5827 0.0765 1.3526 C 0 0 0 0 0 0 0.4583 0.9242 1.3599 C 0 0 0 0 0 0 0.1294 1.6800 0.2111 C 0 0 0 0 0 0 0.9372 1.5759 -0.9408 C 0 0 0 0 0 0 2.0626 0.7276 -0.9475 C 0 0 0 0 0 0 -1.0815 2.6003 0.1896 C 0 0 0 0 0 0 -1.7672 2.6333 1.4236 O 0 0 0 0 0 0 -2.8793 3.3550 1.5596 C 0 0 0 0 0 0 -3.3780 4.0601 0.6768 O 0 0 0 0 0 0 -3.4860 3.2323 2.9633 C 0 0 1 0 0 0 -2.7444 3.6114 3.6675 H 0 0 0 0 0 0 -4.8314 3.9918 3.1627 C 0 0 1 0 0 0 -4.9204 4.9644 2.6781 H 0 0 0 0 0 0 -5.8380 2.9297 2.6941 C 0 0 0 0 0 0 -5.3741 1.8961 3.7286 C 0 0 1 0 0 0 -5.9456 0.9684 3.7607 H 0 0 0 0 0 0 -3.8826 1.7524 3.3025 C 0 0 2 0 0 0 -3.8218 1.1119 2.4221 H 0 0 0 0 0 0 -2.9729 1.1171 4.3693 C 0 0 0 0 0 0 -1.7805 1.4927 4.4169 O 0 0 0 0 0 0 -5.4606 2.7422 4.9844 C 0 0 0 0 0 0 -5.1355 3.9910 4.6464 C 0 0 0 0 0 0 3.2464 -0.6747 0.1993 H 0 0 0 0 0 0 1.8195 -0.4946 2.2388 H 0 0 0 0 0 0 -0.1480 0.9873 2.2572 H 0 0 0 0 0 0 0.6910 2.1492 -1.8222 H 0 0 0 0 0 0 2.6769 0.6520 -1.8323 H 0 0 0 0 0 0 -0.7548 3.6081 -0.0693 H 0 0 0 0 0 0 -1.7615 2.2648 -0.5945 H 0 0 0 0 0 0 -6.8768 3.2344 2.8327 H 0 0 0 0 0 0 -5.7015 2.6097 1.6595 H 0 0 0 0 0 0 -5.6609 2.3466 5.9694 H 0 0 0 0 0 0 -5.0230 4.8416 5.3009 H 0 0 0 0 0 0 -3.4748 0.2315 5.0963 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862891 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 47.6851 > 0.000110232 > 1 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > ZINC03862891-573 $$$$ ZINC03862893 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7370 3.8191 -0.7123 C 0 0 0 0 0 0 -0.0339 4.3011 0.3628 C 0 0 0 0 0 0 -0.5921 3.3944 1.2845 C 0 0 0 0 0 0 -0.3849 2.0097 1.1336 C 0 0 0 0 0 0 0.3791 1.5186 0.0537 C 0 0 0 0 0 0 0.9466 2.4344 -0.8650 C 0 0 0 0 0 0 0.5839 0.1182 -0.0300 N 0 0 0 0 0 0 0.8237 -0.6441 -1.1060 C 0 0 0 0 0 0 0.8375 -0.1959 -2.2568 O 0 0 0 0 0 0 0.9691 -2.1685 -0.8650 C 0 0 1 0 0 0 0.1495 -2.4478 -0.2009 H 0 0 0 0 0 0 0.7724 -2.9582 -2.1895 C 0 0 0 0 0 0 1.0881 -4.4364 -2.0632 C 0 0 0 0 0 0 1.7799 -4.9577 -1.0387 C 0 0 0 0 0 0 2.3125 -4.1292 0.1145 C 0 0 0 0 0 0 2.2929 -2.6057 -0.1615 C 0 0 2 0 0 0 3.1224 -2.3582 -0.8249 H 0 0 0 0 0 0 2.5559 -1.8930 1.1754 C 0 0 0 0 0 0 1.5580 -1.5432 1.8480 O 0 0 0 0 0 0 -0.9477 1.1572 2.0231 F 0 0 0 0 0 0 1.1776 4.5072 -1.4185 H 0 0 0 0 0 0 -0.1920 5.3623 0.4842 H 0 0 0 0 0 0 -1.1816 3.7522 2.1144 H 0 0 0 0 0 0 1.5586 2.0832 -1.6826 H 0 0 0 0 0 0 0.6677 -0.3934 0.8606 H 0 0 0 0 0 0 -0.2557 -2.8426 -2.5335 H 0 0 0 0 0 0 1.4151 -2.5600 -2.9758 H 0 0 0 0 0 0 0.7459 -5.0761 -2.8627 H 0 0 0 0 0 0 1.9689 -6.0199 -0.9974 H 0 0 0 0 0 0 3.3347 -4.4380 0.3365 H 0 0 0 0 0 0 1.7190 -4.3625 1.0002 H 0 0 0 0 0 0 3.7468 -1.7250 1.5058 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862893 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -21.9649 > 8.9976e-05 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03862893-574 $$$$ ZINC03862896 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3816 -2.0778 4.3423 C 0 0 0 0 0 0 0.2777 -0.8840 5.0122 C 0 0 0 0 0 0 0.2326 -0.7721 6.4182 C 0 0 0 0 0 0 0.8397 0.3192 7.0669 C 0 0 0 0 0 0 1.4928 1.3083 6.3095 C 0 0 0 0 0 0 1.5404 1.2038 4.9066 C 0 0 0 0 0 0 0.9438 0.1039 4.2447 C 0 0 0 0 0 0 0.9496 -0.0112 2.8272 N 0 0 0 0 0 0 1.8868 0.3793 1.9490 C 0 0 0 0 0 0 2.9186 0.9734 2.2757 O 0 0 0 0 0 0 1.5863 0.1124 0.4520 C 0 0 1 0 0 0 0.5853 0.5090 0.2762 H 0 0 0 0 0 0 2.5509 0.8772 -0.4936 C 0 0 0 0 0 0 3.8988 0.1834 -0.6114 C 0 0 0 0 0 0 4.1091 -1.1084 -0.3059 C 0 0 0 0 0 0 3.0088 -2.0291 0.1988 C 0 0 0 0 0 0 1.6002 -1.3973 0.0490 C 0 0 1 0 0 0 1.3339 -1.4471 -1.0065 H 0 0 0 0 0 0 0.5156 -2.2401 0.7450 C 0 0 0 0 0 0 -0.4804 -1.6297 1.1951 O 0 0 0 0 0 0 5.1536 1.2372 -1.1554 Cl 0 0 0 0 0 0 0.3327 -2.6059 3.7088 H 0 0 0 0 0 0 -0.7684 -2.7902 5.0695 H 0 0 0 0 0 0 -1.2118 -1.7526 3.7148 H 0 0 0 0 0 0 -0.2686 -1.5281 7.0038 H 0 0 0 0 0 0 0.8027 0.3969 8.1431 H 0 0 0 0 0 0 1.9577 2.1502 6.7996 H 0 0 0 0 0 0 2.0362 1.9796 4.3426 H 0 0 0 0 0 0 0.2384 -0.6194 2.3948 H 0 0 0 0 0 0 2.6933 1.9038 -0.1535 H 0 0 0 0 0 0 2.1139 0.9394 -1.4897 H 0 0 0 0 0 0 5.0995 -1.5295 -0.3859 H 0 0 0 0 0 0 3.2069 -2.2687 1.2445 H 0 0 0 0 0 0 3.0477 -2.9715 -0.3484 H 0 0 0 0 0 0 0.7021 -3.4691 0.8487 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862896 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > -35.4442 > 0.00010022 > 1 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > ZINC03862896-575 $$$$ ZINC03862898 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4786 3.1022 -2.3069 C 0 0 0 0 0 0 -0.7008 2.6863 -1.0700 C 0 0 0 0 0 0 0.4058 1.8221 -1.2113 C 0 0 0 0 0 0 1.1500 1.4258 -0.0845 C 0 0 0 0 0 0 0.7873 1.8905 1.1925 C 0 0 0 0 0 0 -0.3164 2.7516 1.3408 C 0 0 0 0 0 0 -1.0644 3.1662 0.2130 C 0 0 0 0 0 0 -2.2036 4.0076 0.3424 N 0 0 0 0 0 0 -2.4148 5.0126 1.2073 C 0 0 0 0 0 0 -1.5949 5.3437 2.0691 O 0 0 0 0 0 0 -3.7932 5.7185 1.1443 C 0 0 1 0 0 0 -4.5393 4.9228 1.1134 H 0 0 0 0 0 0 -4.0445 6.5344 2.4419 C 0 0 0 0 0 0 -5.3060 7.3682 2.3712 C 0 0 0 0 0 0 -5.9303 7.6917 1.2300 C 0 0 0 0 0 0 -5.4460 7.2374 -0.1335 C 0 0 0 0 0 0 -4.0240 6.6197 -0.1137 C 0 0 2 0 0 0 -3.2907 7.4267 -0.0855 H 0 0 0 0 0 0 -3.8297 5.8820 -1.4470 C 0 0 0 0 0 0 -4.0927 4.6577 -1.4674 O 0 0 0 0 0 0 -5.8850 7.8468 3.9257 Cl 0 0 0 0 0 0 -2.5009 2.7263 -2.2590 H 0 0 0 0 0 0 -1.5227 4.1898 -2.3844 H 0 0 0 0 0 0 -1.0229 2.7238 -3.2207 H 0 0 0 0 0 0 0.6881 1.4623 -2.1894 H 0 0 0 0 0 0 1.9969 0.7663 -0.2009 H 0 0 0 0 0 0 1.3515 1.5888 2.0618 H 0 0 0 0 0 0 -0.5865 3.0896 2.3301 H 0 0 0 0 0 0 -2.8914 4.0041 -0.4258 H 0 0 0 0 0 0 -4.0920 5.8654 3.3017 H 0 0 0 0 0 0 -3.2187 7.2239 2.6221 H 0 0 0 0 0 0 -6.8396 8.2726 1.2560 H 0 0 0 0 0 0 -5.4596 8.0838 -0.8210 H 0 0 0 0 0 0 -6.1680 6.5146 -0.5179 H 0 0 0 0 0 0 -3.4263 6.5483 -2.4198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862898 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > -33.7348 > 0.000127623 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC03862898-576 $$$$ ZINC03862899 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2498 -0.7706 2.7526 C 0 0 0 0 0 0 -3.1579 0.2465 3.0387 C 0 0 0 0 0 0 -2.4724 0.1919 4.2710 C 0 0 0 0 0 0 -1.4608 1.1245 4.5665 C 0 0 0 0 0 0 -1.1266 2.1158 3.6262 C 0 0 0 0 0 0 -1.8053 2.1752 2.3944 C 0 0 0 0 0 0 -2.8330 1.2499 2.0920 C 0 0 0 0 0 0 -3.5138 1.2670 0.8435 N 0 0 0 0 0 0 -3.8310 2.3140 0.0654 C 0 0 0 0 0 0 -3.5100 3.4770 0.3272 O 0 0 0 0 0 0 -4.5789 1.9939 -1.2541 C 0 0 2 0 0 0 -3.9984 1.2082 -1.7397 H 0 0 0 0 0 0 -4.6113 3.2027 -2.2273 C 0 0 0 0 0 0 -5.6751 4.2169 -1.8374 C 0 0 0 0 0 0 -6.7231 3.9399 -1.0430 C 0 0 0 0 0 0 -6.9625 2.5652 -0.4381 C 0 0 0 0 0 0 -6.0424 1.4821 -1.0599 C 0 0 2 0 0 0 -6.4341 1.2553 -2.0511 H 0 0 0 0 0 0 -6.1416 0.1428 -0.3066 C 0 0 0 0 0 0 -5.1231 -0.5852 -0.3000 O 0 0 0 0 0 0 -5.3859 5.7849 -2.4998 Cl 0 0 0 0 0 0 -5.1849 -0.2692 2.4980 H 0 0 0 0 0 0 -4.4422 -1.4133 3.6104 H 0 0 0 0 0 0 -3.9688 -1.4056 1.9121 H 0 0 0 0 0 0 -2.7244 -0.5679 4.9955 H 0 0 0 0 0 0 -0.9420 1.0776 5.5122 H 0 0 0 0 0 0 -0.3494 2.8324 3.8441 H 0 0 0 0 0 0 -1.5258 2.9363 1.6814 H 0 0 0 0 0 0 -3.9902 0.4020 0.5477 H 0 0 0 0 0 0 -3.6364 3.6900 -2.2720 H 0 0 0 0 0 0 -4.8293 2.8544 -3.2363 H 0 0 0 0 0 0 -7.4260 4.7165 -0.7833 H 0 0 0 0 0 0 -8.0066 2.2849 -0.5810 H 0 0 0 0 0 0 -6.8016 2.6254 0.6393 H 0 0 0 0 0 0 -7.2110 -0.1265 0.2763 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862899 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > -35.4442 > 7.40608e-05 > 1 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > ZINC03862899-577 $$$$ ZINC03862902 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.2236 1.6763 1.5901 C 0 0 0 0 0 0 1.0654 2.1573 0.7334 C 0 0 0 0 0 0 0.0353 1.2443 0.4217 C 0 0 0 0 0 0 -1.0191 1.6193 -0.4341 C 0 0 0 0 0 0 -1.0597 2.9132 -0.9935 C 0 0 0 0 0 0 -0.0512 3.8363 -0.6530 C 0 0 0 0 0 0 0.9978 3.4788 0.2170 C 0 0 0 0 0 0 2.0229 4.4420 0.4020 N 0 0 0 0 0 0 2.3495 5.1403 1.5243 C 0 0 0 0 0 0 1.6606 4.9153 3.0378 S 0 0 0 0 0 0 3.3041 6.0423 1.1643 N 0 0 0 0 0 0 4.0108 6.9514 1.8653 C 0 0 0 0 0 0 3.9833 7.1523 3.0792 O 0 0 0 0 0 0 4.9190 7.7515 1.0179 C 0 0 0 0 0 0 5.7826 8.7619 1.3435 C 0 0 0 0 0 0 6.4052 9.1758 0.1323 C 0 0 0 0 0 0 5.8775 8.3869 -0.8501 C 0 0 0 0 0 0 4.9731 7.5122 -0.3289 O 0 0 0 0 0 0 -2.1458 3.3023 -1.9575 C 0 0 0 0 0 0 -2.1061 4.4431 -2.4719 O 0 0 0 0 0 0 3.1470 2.2024 1.3516 H 0 0 0 0 0 0 1.9974 1.8319 2.6448 H 0 0 0 0 0 0 2.4004 0.6123 1.4352 H 0 0 0 0 0 0 0.0559 0.2406 0.8180 H 0 0 0 0 0 0 -1.7981 0.9146 -0.6897 H 0 0 0 0 0 0 -0.0969 4.8249 -1.0871 H 0 0 0 0 0 0 2.3974 4.7696 -0.4719 H 0 0 0 0 0 0 3.5503 6.0726 0.1903 H 0 0 0 0 0 0 5.9350 9.1490 2.3412 H 0 0 0 0 0 0 7.1430 9.9536 -0.0029 H 0 0 0 0 0 0 6.0254 8.3191 -1.9191 H 0 0 0 0 0 0 -3.0366 2.4670 -2.2299 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862902 > 5.87877 > 7.69998e-05 > 1 > ZINC03862902-578 $$$$ ZINC03862910 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.3591 0.7116 0.1029 C 0 0 0 0 0 0 -1.1390 1.6073 0.0710 C 0 0 0 0 0 0 0.1447 1.0528 -0.1043 C 0 0 0 0 0 0 1.2754 1.8907 -0.1258 C 0 0 0 0 0 0 1.1283 3.2830 0.0263 C 0 0 0 0 0 0 -0.1562 3.8546 0.1915 C 0 0 0 0 0 0 -1.2835 3.0023 0.2228 C 0 0 0 0 0 0 -0.3370 5.3389 0.3727 C 0 0 0 0 0 0 -1.3371 5.7674 0.9540 O 0 0 0 0 0 0 0.6085 6.1040 -0.1947 N 0 0 0 0 0 0 0.8243 7.5107 -0.2042 C 0 0 0 0 0 0 -0.1515 8.4280 0.2626 C 0 0 0 0 0 0 0.0934 9.8121 0.2347 C 0 0 0 0 0 0 1.3118 10.3002 -0.2623 C 0 0 0 0 0 0 2.2839 9.4049 -0.7344 C 0 0 0 0 0 0 2.0636 8.0081 -0.7190 C 0 0 0 0 0 0 3.1640 7.1115 -1.2521 C 0 0 0 0 0 0 2.9933 5.8688 -1.2732 O 0 0 0 0 0 0 1.6540 12.2913 -0.2980 Br 0 0 0 0 0 0 -2.5896 0.4300 1.1303 H 0 0 0 0 0 0 -3.2249 1.2245 -0.3169 H 0 0 0 0 0 0 -2.1915 -0.1966 -0.4763 H 0 0 0 0 0 0 0.2702 -0.0133 -0.2218 H 0 0 0 0 0 0 2.2621 1.4724 -0.2610 H 0 0 0 0 0 0 2.0151 3.9033 0.0097 H 0 0 0 0 0 0 -2.2655 3.4317 0.3634 H 0 0 0 0 0 0 1.3954 5.6149 -0.6400 H 0 0 0 0 0 0 -1.1032 8.0963 0.6448 H 0 0 0 0 0 0 -0.6549 10.5014 0.5936 H 0 0 0 0 0 0 3.2175 9.7903 -1.1182 H 0 0 0 0 0 0 4.2217 7.6376 -1.6605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03862910 > -1.87716 > 7.19837e-05 > 1 > ZINC03862910-579 $$$$ ZINC03862916 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5696 2.1255 -0.7754 C 0 0 0 0 0 0 -0.2781 1.4222 -0.3258 C 0 0 0 0 0 0 0.2598 2.0254 0.9825 C 0 0 0 0 0 0 -0.5136 -0.0861 -0.1665 C 0 0 0 0 0 0 -1.3341 -0.4820 0.6640 O 0 0 0 0 0 0 0.2164 -0.8724 -0.9687 N 0 0 0 0 0 0 0.2708 -2.2220 -1.1057 C 0 0 0 0 0 0 1.1100 -2.8909 -1.9885 C 0 0 0 0 0 0 0.9323 -4.3283 -1.9258 C 0 0 0 0 0 0 -0.0002 -4.6986 -0.9905 C 0 0 0 0 0 0 -0.7076 -3.3422 -0.1838 S 0 0 0 0 0 0 1.6369 -5.3163 -2.7502 C 0 0 0 0 0 0 1.5227 -5.3048 -4.1561 C 0 0 0 0 0 0 2.1601 -6.2923 -4.9328 C 0 0 0 0 0 0 2.9072 -7.3084 -4.3060 C 0 0 0 0 0 0 3.0191 -7.3318 -2.9022 C 0 0 0 0 0 0 2.3834 -6.3402 -2.1287 C 0 0 0 0 0 0 2.0847 -2.1356 -2.8776 C 0 0 0 0 0 0 2.9305 -2.7383 -3.5707 O 0 0 0 0 0 0 -1.3974 3.1862 -0.9551 H 0 0 0 0 0 0 -1.9470 1.6901 -1.7017 H 0 0 0 0 0 0 -2.3540 2.0329 -0.0232 H 0 0 0 0 0 0 0.4757 1.5712 -1.1017 H 0 0 0 0 0 0 1.1737 1.5195 1.2968 H 0 0 0 0 0 0 0.4927 3.0828 0.8612 H 0 0 0 0 0 0 -0.4658 1.9295 1.7912 H 0 0 0 0 0 0 0.8685 -0.4248 -1.6228 H 0 0 0 0 0 0 -0.3205 -5.6973 -0.7461 H 0 0 0 0 0 0 0.9702 -4.5100 -4.6360 H 0 0 0 0 0 0 2.0861 -6.2531 -6.0089 H 0 0 0 0 0 0 3.4047 -8.0580 -4.9027 H 0 0 0 0 0 0 3.5999 -8.1018 -2.4177 H 0 0 0 0 0 0 2.4753 -6.3523 -1.0531 H 0 0 0 0 0 0 2.0440 -0.8787 -2.9036 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862916 > 17.7144 > 6.78744e-05 > 1 > ZINC03862916-580 $$$$ ZINC03862924 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2802 -0.6535 -0.7447 C 0 0 0 0 0 0 0.1395 -0.1297 -0.8842 C 0 0 0 0 0 0 1.1378 -0.4682 -0.0415 C 0 0 0 0 0 0 2.4870 -0.0053 0.0216 C 0 0 0 0 0 0 3.6880 -0.6477 0.1412 C 0 0 0 0 0 0 4.6827 0.3703 0.1559 C 0 0 0 0 0 0 4.0196 1.5629 0.0771 C 0 0 0 0 0 0 2.6791 1.3413 -0.0326 O 0 0 0 0 0 0 4.4755 2.9438 0.1162 C 0 0 0 0 0 0 5.7484 3.3096 -0.3604 C 0 0 0 0 0 0 6.1690 4.6495 -0.2836 C 0 0 0 0 0 0 5.3448 5.6498 0.2748 C 0 0 0 0 0 0 4.0500 5.3044 0.7640 C 0 0 0 0 0 0 3.6440 3.9496 0.6612 C 0 0 0 0 0 0 3.0862 6.2893 1.4003 C 0 0 0 0 0 0 3.2860 7.5216 1.3384 O 0 0 0 0 0 0 6.0328 7.2408 0.3314 Cl 0 0 0 0 0 0 0.3502 0.7433 -2.0166 N 0 3 0 0 0 0 1.3995 0.6502 -2.6465 O 0 0 0 0 0 0 -0.5661 1.4854 -2.3541 O 0 5 0 0 0 0 -1.6694 -0.9527 -1.7183 H 0 0 0 0 0 0 -1.3261 -1.5133 -0.0774 H 0 0 0 0 0 0 -1.9244 0.1308 -0.3463 H 0 0 0 0 0 0 0.8864 -1.1609 0.7459 H 0 0 0 0 0 0 3.8358 -1.7151 0.2056 H 0 0 0 0 0 0 5.7518 0.2595 0.2470 H 0 0 0 0 0 0 6.4088 2.5708 -0.7886 H 0 0 0 0 0 0 7.1463 4.9239 -0.6494 H 0 0 0 0 0 0 2.6634 3.6861 1.0339 H 0 0 0 0 0 0 2.0741 5.8323 1.9844 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 30 -1 M END > ZINC03862924 > 41.8326 > 0.000113278 > 1 > ZINC03862924-581 $$$$ ZINC03862937 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.6286 2.8246 0.4178 C 0 0 0 0 0 0 3.6909 3.6138 -0.5047 C 0 0 0 0 0 0 2.3528 3.8954 0.1135 C 0 0 0 0 0 0 1.2391 3.1143 0.2420 C 0 0 0 0 0 0 0.2577 3.9017 0.8894 C 0 0 0 0 0 0 0.7258 5.1152 1.1643 N 0 0 0 0 0 0 2.0056 5.1110 0.6980 N 0 0 0 0 0 0 2.7989 6.2704 0.8543 C 0 0 0 0 0 0 2.4033 7.4896 0.4701 N 0 0 0 0 0 0 3.3334 8.5027 0.7300 C 0 0 0 0 0 0 4.4673 8.0104 1.3335 C 0 0 0 0 0 0 4.3937 6.2891 1.5957 S 0 0 0 0 0 0 3.0307 9.8942 0.3575 C 0 0 0 0 0 0 4.0327 10.8892 0.4204 C 0 0 0 0 0 0 3.7462 12.2233 0.0692 C 0 0 0 0 0 0 2.4500 12.5817 -0.3511 C 0 0 0 0 0 0 1.4432 11.5984 -0.4144 C 0 0 0 0 0 0 1.7330 10.2657 -0.0630 C 0 0 0 0 0 0 2.1377 14.0149 -0.7274 C 0 0 0 0 0 0 1.0423 1.6986 -0.2051 C 0 0 0 0 0 0 1.9818 1.1092 -0.7838 O 0 0 0 0 0 0 4.8121 3.3503 1.3534 H 0 0 0 0 0 0 4.1882 1.8564 0.6624 H 0 0 0 0 0 0 5.5864 2.6380 -0.0661 H 0 0 0 0 0 0 3.5417 3.0463 -1.4240 H 0 0 0 0 0 0 4.1687 4.5409 -0.8175 H 0 0 0 0 0 0 -0.7521 3.6292 1.1589 H 0 0 0 0 0 0 5.3400 8.5550 1.6520 H 0 0 0 0 0 0 5.0331 10.6357 0.7339 H 0 0 0 0 0 0 4.5268 12.9680 0.1235 H 0 0 0 0 0 0 0.4431 11.8561 -0.7317 H 0 0 0 0 0 0 0.9487 9.5233 -0.1160 H 0 0 0 0 0 0 1.7753 14.5610 0.1437 H 0 0 0 0 0 0 3.0252 14.5210 -1.1080 H 0 0 0 0 0 0 1.3707 14.0535 -1.5016 H 0 0 0 0 0 0 -0.0610 1.1566 0.0216 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862937 > 12.1011 > 0.000150068 > 1 > ZINC03862937-582 $$$$ ZINC03862950 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.8978 -0.9201 0.9306 C 0 0 0 0 0 0 0.1486 -0.0245 0.2979 C 0 0 0 0 0 0 1.3409 -0.5717 -0.2342 C 0 0 0 0 0 0 2.3191 0.2617 -0.8240 C 0 0 0 0 0 0 2.1159 1.6558 -0.8882 C 0 0 0 0 0 0 0.9273 2.1779 -0.3539 C 0 0 0 0 0 0 -0.0692 1.3726 0.2416 C 0 0 0 0 0 0 -1.1111 2.1696 0.6702 N 0 0 0 0 0 0 -0.7094 3.4002 0.3226 C 0 0 0 0 0 0 0.5080 3.4906 -0.2992 O 0 0 0 0 0 0 -1.6113 4.8868 0.5990 S 0 0 0 0 0 0 -0.4517 6.0907 -0.1249 C 0 0 0 0 0 0 -0.9805 7.4824 -0.0240 C 0 0 0 0 0 0 -2.1174 8.0556 0.4782 C 0 0 0 0 0 0 -1.9886 9.4549 0.2485 C 0 0 0 0 0 0 -0.7872 9.6453 -0.3761 C 0 0 0 0 0 0 -0.1656 8.4405 -0.5455 O 0 0 0 0 0 0 -0.1419 10.8919 -0.8466 C 0 0 0 0 0 0 -0.7482 11.9732 -0.6703 O 0 0 0 0 0 0 -1.8752 -0.7261 0.4871 H 0 0 0 0 0 0 -0.6632 -1.9755 0.7939 H 0 0 0 0 0 0 -0.9664 -0.7160 1.9996 H 0 0 0 0 0 0 1.5111 -1.6387 -0.1916 H 0 0 0 0 0 0 3.2254 -0.1707 -1.2267 H 0 0 0 0 0 0 2.8465 2.3153 -1.3330 H 0 0 0 0 0 0 0.5074 6.0299 0.3900 H 0 0 0 0 0 0 -0.2764 5.8453 -1.1725 H 0 0 0 0 0 0 -2.9370 7.5358 0.9503 H 0 0 0 0 0 0 -2.6714 10.2535 0.4965 H 0 0 0 0 0 0 0.9786 10.8262 -1.4004 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862950 > 12.0546 > 0.00013221 > 1 > ZINC03862950-583 $$$$ ZINC03862951 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.0789 -2.2982 0.2573 C 0 0 0 0 0 0 1.6706 -1.7659 0.0819 C 0 0 0 0 0 0 0.5773 -2.6521 -0.0698 C 0 0 0 0 0 0 -0.7373 -2.1577 -0.2337 C 0 0 0 0 0 0 -0.9743 -0.7675 -0.2469 C 0 0 0 0 0 0 0.1239 0.0938 -0.0943 C 0 0 0 0 0 0 1.4489 -0.3685 0.0706 C 0 0 0 0 0 0 2.3006 0.7098 0.1956 N 0 0 0 0 0 0 1.4735 1.7593 0.0971 C 0 0 0 0 0 0 0.1441 1.4730 -0.0723 O 0 0 0 0 0 0 1.9509 3.4477 0.1823 S 0 0 0 0 0 0 0.3330 4.2253 -0.1143 C 0 0 0 0 0 0 0.4517 5.7073 -0.1448 C 0 0 0 0 0 0 -0.0117 6.5131 -1.0912 N 0 0 0 0 0 0 0.3016 7.7982 -0.6458 C 0 0 0 0 0 0 0.9447 7.6759 0.5582 C 0 0 0 0 0 0 1.0431 6.3511 0.8991 O 0 0 0 0 0 0 -0.0025 9.0969 -1.3250 C 0 0 0 0 0 0 0.3556 10.1587 -0.7647 O 0 0 0 0 0 0 3.4538 -2.0428 1.2489 H 0 0 0 0 0 0 3.1202 -3.3809 0.1400 H 0 0 0 0 0 0 3.7442 -1.8480 -0.4804 H 0 0 0 0 0 0 0.7436 -3.7206 -0.0618 H 0 0 0 0 0 0 -1.5625 -2.8477 -0.3501 H 0 0 0 0 0 0 -1.9683 -0.3644 -0.3721 H 0 0 0 0 0 0 -0.0745 3.8881 -1.0675 H 0 0 0 0 0 0 -0.3686 3.9498 0.6722 H 0 0 0 0 0 0 1.3464 8.4223 1.2252 H 0 0 0 0 0 0 -0.6068 9.1036 -2.4210 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862951 > 10.8831 > 0.000147318 > 1 > ZINC03862951-584 $$$$ ZINC03862953 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -8.1432 6.8389 -1.6370 C 0 0 0 0 0 0 -6.9143 6.0530 -1.2283 C 0 0 0 0 0 0 -6.4904 6.0630 0.1220 C 0 0 0 0 0 0 -5.3485 5.3333 0.5127 C 0 0 0 0 0 0 -4.6567 4.6061 -0.4687 C 0 0 0 0 0 0 -5.0532 4.5733 -1.8234 C 0 0 0 0 0 0 -6.1988 5.3087 -2.1965 C 0 0 0 0 0 0 -4.1843 3.7781 -2.5400 N 0 0 0 0 0 0 -3.3091 3.3738 -1.6084 C 0 0 0 0 0 0 -3.5284 3.8240 -0.3326 O 0 0 0 0 0 0 -1.9344 2.3164 -1.8873 S 0 0 0 0 0 0 -1.2190 2.3181 -0.2144 C 0 0 0 0 0 0 0.0285 1.5101 -0.1678 C 0 0 0 0 0 0 1.1994 1.8998 0.3190 N 0 0 0 0 0 0 2.0279 0.7850 0.1818 C 0 0 0 0 0 0 1.2868 -0.2163 -0.3895 C 0 0 0 0 0 0 0.0071 0.2234 -0.6127 O 0 0 0 0 0 0 3.4646 0.6631 0.5837 C 0 0 0 0 0 0 4.0468 -0.4284 0.3846 O 0 0 0 0 0 0 -9.0386 6.2289 -1.5141 H 0 0 0 0 0 0 -8.2525 7.7359 -1.0266 H 0 0 0 0 0 0 -8.0804 7.1506 -2.6800 H 0 0 0 0 0 0 -7.0394 6.6308 0.8615 H 0 0 0 0 0 0 -5.0053 5.3280 1.5362 H 0 0 0 0 0 0 -6.5101 5.2885 -3.2295 H 0 0 0 0 0 0 -1.9283 1.9023 0.5004 H 0 0 0 0 0 0 -0.9860 3.3382 0.0913 H 0 0 0 0 0 0 1.5511 -1.2264 -0.6599 H 0 0 0 0 0 0 4.0519 1.6345 1.1107 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862953 > 6.60436 > 0.000158119 > 1 > ZINC03862953-585 $$$$ ZINC03862954 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 11.5262 4.5702 1.6130 C 0 0 0 0 0 0 10.1413 4.1030 1.2148 C 0 0 0 0 0 0 9.7090 4.2474 -0.1251 C 0 0 0 0 0 0 8.4220 3.8145 -0.5060 C 0 0 0 0 0 0 7.5957 3.2430 0.4744 C 0 0 0 0 0 0 7.9959 3.0829 1.8189 C 0 0 0 0 0 0 9.2879 3.5204 2.1822 C 0 0 0 0 0 0 6.9777 2.4929 2.5373 N 0 0 0 0 0 0 6.0159 2.3316 1.6170 C 0 0 0 0 0 0 6.3144 2.7486 0.3462 O 0 0 0 0 0 0 4.4355 1.6146 1.9028 S 0 0 0 0 0 0 3.6939 1.8557 0.2583 C 0 0 0 0 0 0 2.2786 1.3895 0.2326 C 0 0 0 0 0 0 1.2791 2.1559 -0.2043 N 0 0 0 0 0 0 0.0368 1.4991 -0.1814 C 0 0 0 0 0 0 0.1315 0.2133 0.2893 C 0 0 0 0 0 0 1.7623 -0.2274 0.7083 S 0 0 0 0 0 0 -1.2654 2.0982 -0.6231 C 0 0 0 0 0 0 -2.2990 1.3923 -0.5488 O 0 0 0 0 0 0 12.2534 3.7740 1.4515 H 0 0 0 0 0 0 11.8289 5.4365 1.0239 H 0 0 0 0 0 0 11.5566 4.8551 2.6651 H 0 0 0 0 0 0 10.3627 4.6916 -0.8640 H 0 0 0 0 0 0 8.0691 3.9170 -1.5211 H 0 0 0 0 0 0 9.6027 3.4012 3.2074 H 0 0 0 0 0 0 4.2575 1.3037 -0.4932 H 0 0 0 0 0 0 3.7232 2.9129 -0.0084 H 0 0 0 0 0 0 -0.7034 -0.4629 0.3884 H 0 0 0 0 0 0 -1.3032 3.2707 -1.0593 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862954 > 7.97804 > 8.27341e-05 > 1 > ZINC03862954-586 $$$$ ZINC03862955 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.5251 2.7672 0.5930 C 0 0 0 0 0 0 0.8890 1.7565 -0.1535 C 0 0 0 0 0 0 -0.4936 1.8343 -0.4099 C 0 0 0 0 0 0 -1.2461 2.9236 0.0785 C 0 0 0 0 0 0 -0.6046 3.9361 0.8240 C 0 0 0 0 0 0 0.7783 3.8572 1.0807 C 0 0 0 0 0 0 -2.7384 3.0008 -0.1999 C 0 0 0 0 0 0 -3.0527 3.3813 -1.6319 C 0 0 0 0 0 0 -3.2663 2.4448 -2.5765 N 0 0 0 0 0 0 -3.5450 2.9984 -3.7529 C 0 0 0 0 0 0 -3.5196 4.7363 -3.6677 S 0 0 0 0 0 0 -3.1353 4.6701 -2.0237 N 0 0 0 0 0 0 -3.8137 2.2560 -4.8508 N 0 0 0 0 0 0 -4.2129 0.8489 -4.7761 C 0 0 0 0 0 0 -5.7356 0.7057 -4.9384 C 0 0 0 0 0 0 -6.2261 1.3578 -6.2510 C 0 0 0 0 0 0 -5.6957 2.8054 -6.3521 C 0 0 0 0 0 0 -4.1755 2.8524 -6.1366 C 0 0 0 0 0 0 -7.7592 1.3102 -6.3637 C 0 0 0 0 0 0 -8.3219 2.2290 -6.9990 O 0 0 0 0 0 0 2.5862 2.7085 0.7865 H 0 0 0 0 0 0 1.4603 0.9228 -0.5349 H 0 0 0 0 0 0 -0.9768 1.0614 -0.9922 H 0 0 0 0 0 0 -1.1691 4.7794 1.1954 H 0 0 0 0 0 0 1.2664 4.6358 1.6484 H 0 0 0 0 0 0 -3.1944 2.0345 0.0178 H 0 0 0 0 0 0 -3.2100 3.7215 0.4683 H 0 0 0 0 0 0 -3.7066 0.2960 -5.5678 H 0 0 0 0 0 0 -3.8974 0.3891 -3.8395 H 0 0 0 0 0 0 -6.2442 1.1658 -4.0901 H 0 0 0 0 0 0 -6.0124 -0.3492 -4.9221 H 0 0 0 0 0 0 -5.8372 0.7842 -7.0912 H 0 0 0 0 0 0 -6.1992 3.4318 -5.6144 H 0 0 0 0 0 0 -5.9456 3.2237 -7.3280 H 0 0 0 0 0 0 -3.8158 3.8769 -6.2234 H 0 0 0 0 0 0 -3.6798 2.2949 -6.9322 H 0 0 0 0 0 0 -8.3465 0.3397 -5.8375 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862955 > 1.32664 > 7.25439e-05 > 1 > ZINC03862955-587 $$$$ ZINC03862957 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7536 1.7146 -7.3322 C 0 0 0 0 0 0 4.0105 1.9687 -5.9710 C 0 0 0 0 0 0 3.6544 1.0158 -4.9970 C 0 0 0 0 0 0 3.0391 -0.1951 -5.3797 C 0 0 0 0 0 0 2.7802 -0.4447 -6.7446 C 0 0 0 0 0 0 3.1374 0.5084 -7.7185 C 0 0 0 0 0 0 2.6592 -1.2213 -4.3242 C 0 0 0 0 0 0 1.4405 -0.8229 -3.5187 C 0 0 0 0 0 0 1.5533 -0.0960 -2.3901 N 0 0 0 0 0 0 0.3643 0.0959 -1.8223 C 0 0 0 0 0 0 -0.9212 -0.6132 -2.7588 S 0 0 0 0 0 0 0.1956 -1.1783 -3.8973 N 0 0 0 0 0 0 0.2420 0.8163 -0.6865 N 0 0 0 0 0 0 1.3335 1.4979 -0.0108 C 0 0 0 0 0 0 0.6783 2.5027 0.9333 C 0 0 0 0 0 0 -0.6134 1.8015 1.3370 C 0 0 0 0 0 0 -0.9846 0.9504 0.1088 C 0 0 2 0 0 0 -1.7173 1.4841 -0.4967 H 0 0 0 0 0 0 -1.5936 -0.4035 0.5241 C 0 0 0 0 0 0 -0.8684 -1.1984 1.1622 O 0 0 0 0 0 0 4.0224 2.4479 -8.0783 H 0 0 0 0 0 0 4.4742 2.8968 -5.6704 H 0 0 0 0 0 0 3.8411 1.2189 -3.9512 H 0 0 0 0 0 0 2.2990 -1.3636 -7.0476 H 0 0 0 0 0 0 2.9324 0.3158 -8.7613 H 0 0 0 0 0 0 3.4988 -1.3641 -3.6435 H 0 0 0 0 0 0 2.4724 -2.1891 -4.7898 H 0 0 0 0 0 0 1.9041 0.7544 0.5481 H 0 0 0 0 0 0 2.0083 1.9883 -0.7131 H 0 0 0 0 0 0 1.3085 2.7601 1.7843 H 0 0 0 0 0 0 0.4431 3.4182 0.3900 H 0 0 0 0 0 0 -1.4083 2.4948 1.6093 H 0 0 0 0 0 0 -0.4231 1.1645 2.2032 H 0 0 0 0 0 0 -2.7669 -0.6223 0.1556 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862957 > 17_R_13_19_16_18 > 16.1604 > 0.00011156 > 1 > 17_R_13_19_16_18 > 17_R_13_19_16_18 > ZINC03862957-588 $$$$ ZINC03862958 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.5692 2.8726 -7.2494 C 0 0 0 0 0 0 4.6463 2.9841 -5.8477 C 0 0 0 0 0 0 3.7979 2.2111 -5.0317 C 0 0 0 0 0 0 2.8675 1.3238 -5.6138 C 0 0 0 0 0 0 2.7914 1.2169 -7.0192 C 0 0 0 0 0 0 3.6411 1.9897 -7.8348 C 0 0 0 0 0 0 1.9556 0.4906 -4.7278 C 0 0 0 0 0 0 0.8726 1.3086 -4.0552 C 0 0 0 0 0 0 1.0508 1.8367 -2.8283 N 0 0 0 0 0 0 -0.0268 2.5083 -2.4303 C 0 0 0 0 0 0 -1.2888 2.4691 -3.6284 S 0 0 0 0 0 0 -0.3172 1.5353 -4.6490 N 0 0 0 0 0 0 -0.0856 3.1178 -1.2250 N 0 0 0 0 0 0 0.8994 2.9141 -0.1641 C 0 0 0 0 0 0 0.3249 2.0030 0.9334 C 0 0 0 0 0 0 -0.9820 2.5835 1.5030 C 0 0 0 0 0 0 -1.9886 2.9030 0.3731 C 0 0 2 0 0 0 -2.3245 1.9679 -0.0736 H 0 0 0 0 0 0 -1.3109 3.7582 -0.7224 C 0 0 0 0 0 0 -3.2541 3.5993 0.9172 C 0 0 0 0 0 0 -3.5695 3.3862 2.1092 O 0 0 0 0 0 0 5.2170 3.4694 -7.8747 H 0 0 0 0 0 0 5.3509 3.6672 -5.3959 H 0 0 0 0 0 0 3.8521 2.3085 -3.9559 H 0 0 0 0 0 0 2.0763 0.5485 -7.4770 H 0 0 0 0 0 0 3.5763 1.9091 -8.9100 H 0 0 0 0 0 0 2.5548 -0.0014 -3.9612 H 0 0 0 0 0 0 1.4869 -0.3031 -5.3099 H 0 0 0 0 0 0 1.8270 2.4934 -0.5519 H 0 0 0 0 0 0 1.1606 3.8843 0.2601 H 0 0 0 0 0 0 0.1335 1.0123 0.5199 H 0 0 0 0 0 0 1.0532 1.8729 1.7336 H 0 0 0 0 0 0 -0.7693 3.4959 2.0615 H 0 0 0 0 0 0 -1.4271 1.8861 2.2132 H 0 0 0 0 0 0 -1.0579 4.7347 -0.3077 H 0 0 0 0 0 0 -2.0211 3.9635 -1.5230 H 0 0 0 0 0 0 -3.9028 4.3195 0.1265 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862958 > 17_R_20_19_16_18 > 23.5267 > 0.000105347 > 1 > 17_R_20_19_16_18 > 17_R_20_19_16_18 > ZINC03862958-589 $$$$ ZINC03862959 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.2574 5.4370 -5.4639 C 0 0 0 0 0 0 3.1372 4.9631 -4.1433 C 0 0 0 0 0 0 2.9466 3.5888 -3.9026 C 0 0 0 0 0 0 2.8727 2.6818 -4.9816 C 0 0 0 0 0 0 2.9920 3.1612 -6.3040 C 0 0 0 0 0 0 3.1842 4.5360 -6.5438 C 0 0 0 0 0 0 2.6675 1.1989 -4.7156 C 0 0 0 0 0 0 1.3072 0.8822 -4.1284 C 0 0 0 0 0 0 1.1172 0.8106 -2.7963 N 0 0 0 0 0 0 -0.1506 0.5330 -2.5034 C 0 0 0 0 0 0 -1.1178 0.3480 -3.9385 S 0 0 0 0 0 0 0.2332 0.6471 -4.9101 N 0 0 0 0 0 0 -0.5809 0.4200 -1.2270 N 0 0 0 0 0 0 0.1880 0.8748 -0.0698 C 0 0 0 0 0 0 -0.4026 2.1812 0.4859 C 0 0 0 0 0 0 -1.8869 2.0026 0.8519 C 0 0 0 0 0 0 -2.6877 1.4193 -0.3358 C 0 0 1 0 0 0 -2.7343 2.1648 -1.1288 H 0 0 0 0 0 0 -1.9873 0.1556 -0.8862 C 0 0 0 0 0 0 -4.1488 1.1150 0.0583 C 0 0 0 0 0 0 -4.6515 1.7808 0.9909 O 0 0 0 0 0 0 3.3978 6.4922 -5.6476 H 0 0 0 0 0 0 3.1827 5.6529 -3.3131 H 0 0 0 0 0 0 2.8426 3.2318 -2.8868 H 0 0 0 0 0 0 2.9284 2.4792 -7.1395 H 0 0 0 0 0 0 3.2689 4.9002 -7.5572 H 0 0 0 0 0 0 3.4391 0.8520 -4.0280 H 0 0 0 0 0 0 2.7936 0.6288 -5.6361 H 0 0 0 0 0 0 0.1571 0.0994 0.6964 H 0 0 0 0 0 0 1.2401 1.0168 -0.3161 H 0 0 0 0 0 0 0.1593 2.5054 1.3616 H 0 0 0 0 0 0 -0.3038 2.9709 -0.2597 H 0 0 0 0 0 0 -2.3173 2.9560 1.1595 H 0 0 0 0 0 0 -1.9789 1.3340 1.7087 H 0 0 0 0 0 0 -2.5453 -0.2350 -1.7370 H 0 0 0 0 0 0 -2.0281 -0.6316 -0.1324 H 0 0 0 0 0 0 -4.7513 0.2323 -0.5919 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862959 > 17_S_20_19_16_18 > 23.641 > 6.21104e-05 > 1 > 17_S_20_19_16_18 > 17_S_20_19_16_18 > ZINC03862959-590 $$$$ ZINC03862966 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.2644 5.2298 -1.0400 C 0 0 0 0 0 0 -2.9817 4.3971 -1.1562 C 0 0 0 0 0 0 -2.5436 3.7885 0.1861 C 0 0 0 0 0 0 -1.2504 2.9793 0.0638 C 0 0 0 0 0 0 -1.1669 1.6184 -0.2048 C 0 0 0 0 0 0 0.1240 1.0283 -0.2506 C 0 0 0 0 0 0 1.2741 1.6810 -0.0740 N 0 0 0 0 0 0 1.1720 2.9920 0.1634 C 0 0 0 0 0 0 -0.0728 3.6569 0.2364 N 0 0 0 0 0 0 0.0989 5.0022 0.4918 N 0 0 0 0 0 0 1.4018 5.1524 0.5705 C 0 0 0 0 0 0 2.1232 3.9501 0.3790 C 0 0 0 0 0 0 1.9812 6.4798 0.8382 C 0 0 0 0 0 0 3.3453 6.6085 1.1856 C 0 0 0 0 0 0 3.9074 7.8764 1.4371 C 0 0 0 0 0 0 3.1102 9.0321 1.3425 C 0 0 0 0 0 0 1.7511 8.9188 0.9970 C 0 0 0 0 0 0 1.1915 7.6500 0.7464 C 0 0 0 0 0 0 3.7986 10.5838 1.6499 Cl 0 0 0 0 0 0 -2.3382 0.7105 -0.4636 C 0 0 0 0 0 0 -3.4540 1.1965 -0.7371 O 0 0 0 0 0 0 -4.1354 6.0601 -0.3458 H 0 0 0 0 0 0 -4.5500 5.6392 -2.0087 H 0 0 0 0 0 0 -5.0906 4.6137 -0.6828 H 0 0 0 0 0 0 -2.1778 5.0169 -1.5537 H 0 0 0 0 0 0 -3.1381 3.5920 -1.8761 H 0 0 0 0 0 0 -3.3365 3.1762 0.6125 H 0 0 0 0 0 0 -2.4035 4.5845 0.9168 H 0 0 0 0 0 0 0.2204 -0.0340 -0.4567 H 0 0 0 0 0 0 3.1852 3.7922 0.3856 H 0 0 0 0 0 0 3.9671 5.7307 1.2680 H 0 0 0 0 0 0 4.9501 7.9622 1.7040 H 0 0 0 0 0 0 1.1363 9.8034 0.9235 H 0 0 0 0 0 0 0.1469 7.5724 0.4802 H 0 0 0 0 0 0 -2.1481 -0.5226 -0.4140 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862966 > -40.1539 > 0.000145793 > 1 > ZINC03862966-591 $$$$ ZINC03862968 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1487 1.3043 0.0177 C 0 0 0 0 0 0 -0.7206 1.7570 1.3679 C 0 0 0 0 0 0 -0.0226 1.0825 2.5505 C 0 0 0 0 0 0 -0.4025 -0.1184 3.1383 C 0 0 0 0 0 0 0.3518 -0.5809 4.2492 C 0 0 0 0 0 0 1.4133 0.0377 4.7693 N 0 0 0 0 0 0 1.7719 1.1811 4.1779 C 0 0 0 0 0 0 1.0720 1.7182 3.0741 N 0 0 0 0 0 0 1.6441 2.9016 2.6538 N 0 0 0 0 0 0 2.6575 3.0800 3.4719 C 0 0 0 0 0 0 2.7914 2.0538 4.4378 C 0 0 0 0 0 0 3.5259 4.2620 3.3350 C 0 0 0 0 0 0 4.4421 4.5994 4.3570 C 0 0 0 0 0 0 5.2808 5.7249 4.2304 C 0 0 0 0 0 0 5.2134 6.5276 3.0761 C 0 0 0 0 0 0 4.3060 6.2030 2.0503 C 0 0 0 0 0 0 3.4688 5.0772 2.1806 C 0 0 0 0 0 0 -1.5502 -0.9827 2.6897 C 0 0 0 0 0 0 -2.0776 -0.7917 1.5754 O 0 0 0 0 0 0 -0.2706 0.2275 -0.1074 H 0 0 0 0 0 0 0.9137 1.5351 -0.0555 H 0 0 0 0 0 0 -0.6643 1.7946 -0.8067 H 0 0 0 0 0 0 -0.6252 2.8388 1.4534 H 0 0 0 0 0 0 -1.7947 1.5836 1.4088 H 0 0 0 0 0 0 0.0784 -1.5153 4.7310 H 0 0 0 0 0 0 3.5281 1.9512 5.2118 H 0 0 0 0 0 0 4.5001 3.9967 5.2500 H 0 0 0 0 0 0 5.9741 5.9712 5.0211 H 0 0 0 0 0 0 5.8552 7.3908 2.9776 H 0 0 0 0 0 0 4.2484 6.8144 1.1619 H 0 0 0 0 0 0 2.7758 4.8339 1.3877 H 0 0 0 0 0 0 -1.9354 -1.8920 3.4541 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862968 > -38.8728 > 7.18077e-05 > 1 > ZINC03862968-592 $$$$ ZINC03863016 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.5556 -1.3372 0.0151 C 0 0 0 0 0 0 -6.5861 -0.2063 0.0193 C 0 0 0 0 0 0 -5.2101 -0.1775 0.0097 C 0 0 0 0 0 0 -4.9539 1.2148 0.0224 C 0 0 0 0 0 0 -3.7406 1.9265 0.0217 C 0 0 0 0 0 0 -3.8235 3.2739 0.0385 N 0 0 0 0 0 0 -5.0054 3.8944 0.0533 C 0 0 0 0 0 0 -6.2145 3.3188 0.0550 N 0 0 0 0 0 0 -6.1186 1.9704 0.0393 C 0 0 0 0 0 0 -7.1599 1.0582 0.0367 O 0 0 0 0 0 0 -4.9739 5.3812 0.0692 C 0 0 0 0 0 0 -3.7418 6.0820 0.0531 C 0 0 0 0 0 0 -3.7089 7.4907 0.0680 C 0 0 0 0 0 0 -4.9097 8.2235 0.0992 C 0 0 0 0 0 0 -6.1426 7.5453 0.1155 C 0 0 0 0 0 0 -6.1733 6.1362 0.1005 C 0 0 0 0 0 0 -2.4351 1.2660 0.0049 C 0 0 0 0 0 0 -1.2457 1.8896 0.0139 C 0 0 0 0 0 0 0.0971 1.1473 -0.0058 C 0 0 0 0 0 0 0.0681 -0.0412 0.3826 O 0 0 0 0 0 0 -8.1891 -1.3048 0.9013 H 0 0 0 0 0 0 -8.1977 -1.2909 -0.8644 H 0 0 0 0 0 0 -7.0358 -2.2954 0.0050 H 0 0 0 0 0 0 -4.4677 -0.9629 -0.0028 H 0 0 0 0 0 0 -2.8085 5.5358 0.0286 H 0 0 0 0 0 0 -2.7580 8.0033 0.0550 H 0 0 0 0 0 0 -4.8837 9.3032 0.1105 H 0 0 0 0 0 0 -7.0672 8.1029 0.1394 H 0 0 0 0 0 0 -7.1281 5.6310 0.1134 H 0 0 0 0 0 0 -2.4310 0.1866 -0.0148 H 0 0 0 0 0 0 -1.2045 2.9667 0.0343 H 0 0 0 0 0 0 1.0670 1.7951 -0.4490 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863016 > -107.14 > 0.00013231 > 1 > ZINC03863016-593 $$$$ ZINC03863025 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -9.4614 -1.4233 0.1519 C 0 0 0 0 0 0 -8.2857 -1.6436 1.0974 C 0 0 0 0 0 0 -8.5180 -1.9748 2.2604 O 0 0 0 0 0 0 -6.9125 -1.4416 0.5557 C 0 0 0 0 0 0 -5.7999 -1.5544 1.4223 C 0 0 0 0 0 0 -4.4908 -1.3554 0.9386 C 0 0 0 0 0 0 -4.2827 -1.0462 -0.4185 C 0 0 0 0 0 0 -5.3795 -0.9495 -1.2927 C 0 0 0 0 0 0 -6.6881 -1.1403 -0.8099 C 0 0 0 0 0 0 -2.6500 -0.7805 -1.0214 S 0 0 0 0 0 0 -2.4811 0.9623 -0.7296 C 0 0 0 0 0 0 -1.7991 1.3171 0.4540 C 0 0 0 0 0 0 -1.6424 2.6637 0.8247 C 0 0 0 0 0 0 -2.1765 3.6748 0.0105 C 0 0 0 0 0 0 -2.8549 3.3350 -1.1715 C 0 0 0 0 0 0 -3.0134 1.9873 -1.5743 C 0 0 0 0 0 0 -3.7531 1.7467 -2.8693 C 0 0 0 0 0 0 -3.5370 0.7232 -3.5519 O 0 0 0 0 0 0 -1.9936 5.3292 0.4673 Cl 0 0 0 0 0 0 -9.4285 -2.1422 -0.6660 H 0 0 0 0 0 0 -10.4027 -1.5486 0.6859 H 0 0 0 0 0 0 -9.4300 -0.4148 -0.2602 H 0 0 0 0 0 0 -5.9478 -1.7856 2.4675 H 0 0 0 0 0 0 -3.6457 -1.4324 1.6057 H 0 0 0 0 0 0 -5.2134 -0.7096 -2.3349 H 0 0 0 0 0 0 -7.5009 -1.0402 -1.5129 H 0 0 0 0 0 0 -1.3989 0.5400 1.0867 H 0 0 0 0 0 0 -1.1204 2.9207 1.7331 H 0 0 0 0 0 0 -3.2616 4.1187 -1.7946 H 0 0 0 0 0 0 -4.5652 2.6220 -3.2476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03863025 > 14.8487 > 0.000117799 > 1 > ZINC03863025-594 $$$$ ZINC03863086 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1753 4.0116 0.6004 C 0 0 0 0 0 0 0.9473 3.1803 0.2811 C 0 0 0 0 0 0 -0.3267 3.7852 0.2507 C 0 0 0 0 0 0 -1.4674 3.0170 -0.0451 C 0 0 0 0 0 0 -1.3366 1.6423 -0.3110 C 0 0 0 0 0 0 -0.0666 1.0343 -0.2816 C 0 0 0 0 0 0 1.0893 1.7997 0.0154 C 0 0 0 0 0 0 2.3643 1.2806 0.0635 O 0 0 0 0 0 0 2.5414 -0.1087 -0.1998 C 0 0 0 0 0 0 4.0225 -0.4863 -0.0976 C 0 0 0 0 0 0 4.8734 0.3632 0.1796 O 0 0 0 0 0 0 4.2728 -1.7807 -0.3326 N 0 0 0 0 0 0 5.4613 -2.5554 -0.3473 C 0 0 0 0 0 0 6.7372 -2.0000 -0.0788 C 0 0 0 0 0 0 7.8890 -2.8071 -0.1046 C 0 0 0 0 0 0 7.7803 -4.1768 -0.3985 C 0 0 0 0 0 0 6.5173 -4.7368 -0.6664 C 0 0 0 0 0 0 5.3430 -3.9486 -0.6472 C 0 0 0 0 0 0 4.0137 -4.6244 -0.9469 C 0 0 0 0 0 0 2.9555 -3.9454 -0.9360 O 0 0 0 0 0 0 -3.0237 3.7608 -0.0813 Cl 0 0 0 0 0 0 2.8818 3.9689 -0.2293 H 0 0 0 0 0 0 1.9230 5.0556 0.7838 H 0 0 0 0 0 0 2.6738 3.6172 1.4865 H 0 0 0 0 0 0 -0.4358 4.8398 0.4536 H 0 0 0 0 0 0 -2.2111 1.0511 -0.5382 H 0 0 0 0 0 0 -0.0065 -0.0231 -0.4911 H 0 0 0 0 0 0 1.9813 -0.7077 0.5201 H 0 0 0 0 0 0 2.1902 -0.3544 -1.2033 H 0 0 0 0 0 0 3.4676 -2.3851 -0.5541 H 0 0 0 0 0 0 6.8565 -0.9531 0.1502 H 0 0 0 0 0 0 8.8548 -2.3717 0.1017 H 0 0 0 0 0 0 8.6600 -4.8023 -0.4201 H 0 0 0 0 0 0 6.4358 -5.7907 -0.8923 H 0 0 0 0 0 0 4.0026 -5.8491 -1.1993 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863086 > 10.4621 > 6.02738e-05 > 1 > ZINC03863086-595 $$$$ ZINC03863091 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -3.7016 4.1720 0.1096 C 0 0 0 0 0 0 -2.2696 4.3692 0.2051 N 0 0 0 0 0 0 -1.2668 3.4244 -0.0410 C 0 0 0 0 0 0 -1.3708 2.0696 -0.4204 C 0 0 0 0 0 0 -0.2094 1.3000 -0.6187 C 0 0 0 0 0 0 1.0591 1.8821 -0.4390 C 0 0 0 0 0 0 1.1668 3.2340 -0.0599 C 0 0 0 0 0 0 0.0149 4.0279 0.1461 C 0 0 0 0 0 0 -0.2231 5.3940 0.5261 C 0 0 0 0 0 0 -1.6335 5.5573 0.5617 C 0 0 0 0 0 0 -2.2577 6.7175 0.9081 N 0 0 0 0 0 0 -1.3535 7.6921 1.0759 C 0 0 0 0 0 0 -0.0090 7.5914 1.1315 N 0 0 0 0 0 0 0.5810 6.4185 0.8398 N 0 0 0 0 0 0 -2.0258 9.2442 1.6094 S 0 0 0 0 0 0 -1.1816 10.3303 0.4170 C 0 0 0 0 0 0 -1.2358 9.9664 -1.0665 C 0 0 0 0 0 0 -1.9065 8.9695 -1.4114 O 0 0 0 0 0 0 -3.9317 3.4649 -0.6863 H 0 0 0 0 0 0 -4.0816 3.7948 1.0583 H 0 0 0 0 0 0 -4.1918 5.1199 -0.1179 H 0 0 0 0 0 0 -2.3416 1.6190 -0.5624 H 0 0 0 0 0 0 -0.2917 0.2639 -0.9123 H 0 0 0 0 0 0 1.9521 1.2949 -0.5946 H 0 0 0 0 0 0 2.1405 3.6828 0.0742 H 0 0 0 0 0 0 -1.5819 11.3362 0.5267 H 0 0 0 0 0 0 -0.1295 10.3804 0.6943 H 0 0 0 0 0 0 -0.6092 10.7172 -1.8433 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03863091 > -13.5858 > 0.000144051 > 1 > ZINC03863091-596 $$$$ ZINC03863092 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.8360 -1.1714 -2.5572 C 0 0 0 0 0 0 -0.5985 -2.0344 -1.4532 O 0 0 0 0 0 0 -1.5167 -1.9066 -0.4481 C 0 0 0 0 0 0 -2.5735 -2.8359 -0.3871 C 0 0 0 0 0 0 -3.5261 -2.7627 0.6453 C 0 0 0 0 0 0 -3.4138 -1.7649 1.6298 C 0 0 0 0 0 0 -2.3547 -0.8388 1.5783 C 0 0 0 0 0 0 -1.4000 -0.8908 0.5318 C 0 0 0 0 0 0 -0.2948 0.0047 0.4525 N 0 0 0 0 0 0 -0.1837 1.2545 0.9345 C 0 0 0 0 0 0 -1.1000 1.8310 1.5277 O 0 0 0 0 0 0 1.1917 1.9529 0.7847 C 0 0 2 0 0 0 1.9436 1.1948 1.0107 H 0 0 0 0 0 0 1.3575 3.0842 1.8376 C 0 0 0 0 0 0 2.5974 3.9307 1.6198 C 0 0 0 0 0 0 3.2929 3.9385 0.4722 C 0 0 0 0 0 0 2.9251 3.0914 -0.7311 C 0 0 0 0 0 0 1.5002 2.4922 -0.6457 C 0 0 1 0 0 0 0.7734 3.2715 -0.8779 H 0 0 0 0 0 0 1.3814 1.4160 -1.7330 C 0 0 0 0 0 0 1.6954 0.2470 -1.4122 O 0 0 0 0 0 0 -4.5712 -1.6897 2.9080 Cl 0 0 0 0 0 0 -1.6706 -1.5353 -3.1561 H 0 0 0 0 0 0 -1.0583 -0.1492 -2.2483 H 0 0 0 0 0 0 0.0482 -1.1385 -3.1943 H 0 0 0 0 0 0 -2.6452 -3.6070 -1.1389 H 0 0 0 0 0 0 -4.3357 -3.4752 0.6878 H 0 0 0 0 0 0 -2.2845 -0.0964 2.3580 H 0 0 0 0 0 0 0.4547 -0.2331 -0.2135 H 0 0 0 0 0 0 0.5021 3.7608 1.8179 H 0 0 0 0 0 0 1.3936 2.6500 2.8369 H 0 0 0 0 0 0 2.9010 4.5666 2.4377 H 0 0 0 0 0 0 4.1730 4.5567 0.3765 H 0 0 0 0 0 0 3.6676 2.2968 -0.8242 H 0 0 0 0 0 0 3.0035 3.6971 -1.6346 H 0 0 0 0 0 0 0.9621 1.7678 -2.8538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863092 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -25.8757 > 0.000123712 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03863092-597 $$$$ ZINC03863106 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2109 -0.2874 2.5611 C 0 0 0 0 0 0 -0.7799 0.5510 1.9959 O 0 0 0 0 0 0 -0.4225 1.6696 1.3610 C 0 0 0 0 0 0 0.7104 2.1593 1.3920 O 0 0 0 0 0 0 -1.5499 2.3007 0.6648 C 0 0 0 0 0 0 -2.7324 1.7973 0.1629 C 0 0 0 0 0 0 -3.5788 2.7919 -0.4222 C 0 0 0 0 0 0 -3.0306 4.0465 -0.3604 C 0 0 0 0 0 0 -1.4612 4.0275 0.4037 S 0 0 0 0 0 0 -3.0445 0.4108 0.1665 N 0 0 0 0 0 0 -4.2476 -0.1829 0.1490 C 0 0 0 0 0 0 -5.3260 0.4139 0.0923 O 0 0 0 0 0 0 -4.1929 -1.7128 0.1822 C 0 0 2 0 0 0 -3.6892 -2.0181 -0.7378 H 0 0 0 0 0 0 -5.5467 -2.4754 0.2824 C 0 0 2 0 0 0 -6.3929 -2.0433 -0.2526 H 0 0 0 0 0 0 -5.7171 -2.5936 1.8044 C 0 0 0 0 0 0 -4.3804 -3.3267 1.9994 C 0 0 2 0 0 0 -4.1726 -3.6688 3.0132 H 0 0 0 0 0 0 -3.4348 -2.2213 1.4558 C 0 0 1 0 0 0 -3.3568 -1.4383 2.2118 H 0 0 0 0 0 0 -1.9948 -2.6349 1.1324 C 0 0 0 0 0 0 -1.3823 -1.8807 0.3407 O 0 0 0 0 0 0 -4.5410 -4.4274 0.9694 C 0 0 0 0 0 0 -5.2494 -3.9257 -0.0447 C 0 0 0 0 0 0 0.8711 -0.6751 1.7842 H 0 0 0 0 0 0 0.8088 0.2488 3.2982 H 0 0 0 0 0 0 -0.2616 -1.1377 3.0529 H 0 0 0 0 0 0 -4.5347 2.5605 -0.8698 H 0 0 0 0 0 0 -3.4465 4.9731 -0.7235 H 0 0 0 0 0 0 -2.2696 -0.2574 0.2747 H 0 0 0 0 0 0 -6.5802 -3.1968 2.0918 H 0 0 0 0 0 0 -5.7761 -1.6312 2.3168 H 0 0 0 0 0 0 -4.0870 -5.4041 1.0497 H 0 0 0 0 0 0 -5.5016 -4.4118 -0.9746 H 0 0 0 0 0 0 -1.5028 -3.6115 1.7349 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863106 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > 32.2592 > 9.35448e-05 > 1 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > ZINC03863106-598 $$$$ ZINC03863131 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.4177 -2.9919 -0.3954 C 0 0 0 0 0 0 -1.1938 -2.1166 -0.2035 C 0 0 0 0 0 0 -1.2472 -0.7408 -0.1914 C 0 0 0 0 0 0 -0.0364 -0.0220 -0.0085 C 0 0 0 0 0 0 1.1478 -0.6064 0.1491 N 0 0 0 0 0 0 1.1856 -1.9506 0.1369 C 0 0 0 0 0 0 0.0172 -2.7166 -0.0388 N 0 0 0 0 0 0 0.2748 -4.0556 -0.0217 N 0 0 0 0 0 0 1.5832 -4.1347 0.1610 C 0 0 0 0 0 0 2.1894 -2.8532 0.2649 C 0 0 0 0 0 0 2.3986 -5.3937 0.2563 C 0 0 0 0 0 0 3.6356 -5.2828 0.4296 O 0 0 0 0 0 0 -0.0208 1.4578 0.0200 C 0 0 0 0 0 0 -1.0985 2.1841 0.5789 C 0 0 0 0 0 0 -1.0939 3.5936 0.5977 C 0 0 0 0 0 0 -0.0069 4.3013 0.0546 C 0 0 0 0 0 0 1.0746 3.5978 -0.5039 C 0 0 0 0 0 0 1.0647 2.1886 -0.5195 C 0 0 0 0 0 0 -0.0029 5.6548 0.0704 F 0 0 0 0 0 0 -2.5430 -3.6493 0.4657 H 0 0 0 0 0 0 -3.3235 -2.3996 -0.5163 H 0 0 0 0 0 0 -2.2907 -3.6192 -1.2785 H 0 0 0 0 0 0 -2.1895 -0.2261 -0.3345 H 0 0 0 0 0 0 3.2471 -2.7208 0.4158 H 0 0 0 0 0 0 -1.9333 1.6544 1.0125 H 0 0 0 0 0 0 -1.9210 4.1350 1.0317 H 0 0 0 0 0 0 1.9123 4.1386 -0.9183 H 0 0 0 0 0 0 1.9012 1.6548 -0.9485 H 0 0 0 0 0 0 1.8460 -6.5126 0.1632 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863131 > -8.82337 > 9.38158e-05 > 1 > ZINC03863131-599 $$$$ ZINC03863137 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.3992 9.7059 0.8460 C 0 0 0 0 0 0 -5.9820 9.7486 0.7710 O 0 0 0 0 0 0 -5.3005 8.5571 0.6651 C 0 0 0 0 0 0 -5.9192 7.2826 0.6254 C 0 0 0 0 0 0 -5.1403 6.1143 0.5155 C 0 0 0 0 0 0 -3.7326 6.1730 0.4419 C 0 0 0 0 0 0 -3.1268 7.4600 0.4830 C 0 0 0 0 0 0 -3.8964 8.6328 0.5927 C 0 0 0 0 0 0 -1.3784 7.2860 0.3774 S 0 0 0 0 0 0 -1.5979 5.5328 0.2883 C 0 0 0 0 0 0 -2.8664 5.0967 0.3325 N 0 0 0 0 0 0 -0.4697 4.7354 0.1807 N 0 0 0 0 0 0 -0.1067 3.4435 0.0864 C 0 0 0 0 0 0 1.2715 3.0964 -0.0090 C 0 0 0 0 0 0 1.5902 1.7262 -0.1054 C 0 0 0 0 0 0 0.5610 0.7650 -0.1045 C 0 0 0 0 0 0 -0.7620 1.2187 -0.0061 C 0 0 0 0 0 0 -1.0956 2.5172 0.0870 N 0 0 0 0 0 0 2.3958 4.1092 -0.0120 C 0 0 0 0 0 0 2.1122 5.3288 0.0738 O 0 0 0 0 0 0 -7.7354 9.1558 1.7260 H 0 0 0 0 0 0 -7.7854 10.7220 0.9257 H 0 0 0 0 0 0 -7.8324 9.2581 -0.0494 H 0 0 0 0 0 0 -6.9913 7.1730 0.6777 H 0 0 0 0 0 0 -5.6069 5.1426 0.4850 H 0 0 0 0 0 0 -3.4039 9.5924 0.6211 H 0 0 0 0 0 0 0.4257 5.2586 0.1619 H 0 0 0 0 0 0 2.6204 1.4097 -0.1799 H 0 0 0 0 0 0 0.7865 -0.2866 -0.1775 H 0 0 0 0 0 0 -1.5809 0.5149 -0.0019 H 0 0 0 0 0 0 3.5750 3.7030 -0.0999 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863137 > -30.8995 > 8.91902e-05 > 1 > ZINC03863137-600 $$$$ ZINC03863142 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.6204 5.6703 1.8514 C 0 0 0 0 0 0 -0.1157 5.1057 0.7835 O 0 0 0 0 0 0 0.4997 4.2371 -0.0427 C 0 0 0 0 0 0 1.6950 3.9462 0.0406 O 0 0 0 0 0 0 -0.3970 3.6912 -1.0685 C 0 0 0 0 0 0 -0.4113 2.4884 -1.7455 C 0 0 0 0 0 0 -1.3906 2.4066 -2.7767 C 0 0 0 0 0 0 -2.1692 3.5319 -2.8456 C 0 0 0 0 0 0 -1.6880 4.7193 -1.6583 S 0 0 0 0 0 0 0.4532 1.3889 -1.5444 N 0 0 0 0 0 0 0.7226 0.7560 -0.3970 C 0 0 0 0 0 0 0.3830 1.1602 0.7196 O 0 0 0 0 0 0 1.5186 -0.5449 -0.5329 C 0 0 0 0 0 0 0.5988 -1.7465 -0.7668 C 0 0 0 0 0 0 0.1540 -2.4296 0.3901 C 0 0 0 0 0 0 -0.6561 -3.5742 0.2961 C 0 0 0 0 0 0 -1.0308 -4.0580 -0.9667 C 0 0 0 0 0 0 -0.6023 -3.3863 -2.1259 C 0 0 0 0 0 0 0.2033 -2.2238 -2.0601 C 0 0 0 0 0 0 0.5765 -1.5613 -3.3729 C 0 0 0 0 0 0 1.0102 -0.3872 -3.3872 O 0 0 0 0 0 0 -0.0170 6.3379 2.4303 H 0 0 0 0 0 0 0.9937 4.8907 2.5171 H 0 0 0 0 0 0 1.4689 6.2444 1.4771 H 0 0 0 0 0 0 -1.4881 1.5309 -3.4061 H 0 0 0 0 0 0 -2.9872 3.7300 -3.5204 H 0 0 0 0 0 0 0.6821 0.8058 -2.3726 H 0 0 0 0 0 0 2.2759 -0.4609 -1.3116 H 0 0 0 0 0 0 2.0814 -0.6944 0.3881 H 0 0 0 0 0 0 0.4385 -2.0671 1.3671 H 0 0 0 0 0 0 -0.9855 -4.0795 1.1912 H 0 0 0 0 0 0 -1.6497 -4.9379 -1.0541 H 0 0 0 0 0 0 -0.9030 -3.7597 -3.0949 H 0 0 0 0 0 0 0.3981 -2.1936 -4.4363 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863142 > 6.47848 > 8.48208e-05 > 1 > ZINC03863142-601 $$$$ ZINC03863166 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.4584 -3.6109 1.0235 C 0 0 0 0 0 0 -0.3288 -4.6404 0.4761 C 0 0 0 0 0 0 -0.7103 -4.5802 -0.8776 C 0 0 0 0 0 0 -0.3113 -3.4939 -1.6810 C 0 0 0 0 0 0 0.4771 -2.4533 -1.1377 C 0 0 0 0 0 0 0.8610 -2.5293 0.2187 C 0 0 0 0 0 0 0.8963 -1.3115 -1.9649 C 0 0 0 0 0 0 1.9893 -1.3958 -2.8338 C 0 0 0 0 0 0 2.3696 -0.3899 -3.6393 N 0 0 0 0 0 0 1.6730 0.7336 -3.5281 C 0 0 0 0 0 0 0.6029 0.9465 -2.7839 N 0 0 0 0 0 0 0.2663 -0.0552 -1.9556 C 0 0 0 0 0 0 -1.1335 0.2943 -0.9454 S 0 0 0 0 0 0 -0.4134 1.4163 0.2858 C 0 0 0 0 0 0 0.8756 0.9485 0.9544 C 0 0 0 0 0 0 0.8070 0.6155 2.1562 O 0 0 0 0 0 0 -0.7979 -3.4600 -3.3399 Cl 0 0 0 0 0 0 0.7511 -3.6330 2.0634 H 0 0 0 0 0 0 -0.6426 -5.4677 1.0948 H 0 0 0 0 0 0 -1.3163 -5.3649 -1.3036 H 0 0 0 0 0 0 1.4594 -1.7406 0.6576 H 0 0 0 0 0 0 2.5545 -2.3124 -2.9161 H 0 0 0 0 0 0 1.9655 1.5403 -4.1839 H 0 0 0 0 0 0 -0.1965 2.3623 -0.2083 H 0 0 0 0 0 0 -1.1585 1.6218 1.0527 H 0 0 0 0 0 0 1.9059 0.8860 0.2486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03863166 > -125.339 > 0.000173745 > 1 > ZINC03863166-602 $$$$ ZINC03863168 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.4031 5.5604 -0.0087 C 0 0 0 0 0 0 5.3612 4.5315 -0.0235 C 0 0 0 0 0 0 4.9419 3.1895 -0.0268 C 0 0 0 0 0 0 3.5684 2.8779 -0.0154 C 0 0 0 0 0 0 2.5716 3.9068 -0.0003 C 0 0 0 0 0 0 3.0302 5.2464 0.0027 C 0 0 0 0 0 0 1.2172 3.3530 0.0097 C 0 0 0 0 0 0 -0.0478 3.9878 0.0252 C 0 0 0 0 0 0 -1.2609 3.2618 0.0328 C 0 0 0 0 0 0 -1.2110 1.8491 0.0246 C 0 0 0 0 0 0 0.0283 1.1850 0.0092 C 0 0 0 0 0 0 1.2267 1.9219 0.0017 C 0 0 0 0 0 0 2.8605 1.2655 -0.0175 S 0 0 0 0 0 0 -2.5545 4.0089 0.0493 C 0 0 0 0 0 0 -2.6054 5.2413 0.0568 O 0 0 0 0 0 0 -3.8357 3.1789 0.0567 C 0 0 0 0 0 0 -5.1353 4.0041 0.0733 C 0 0 0 0 0 0 -6.3555 3.0914 0.0796 C 0 0 0 0 0 0 -6.1645 1.8547 0.0709 O 0 0 0 0 0 0 4.7183 6.5936 -0.0061 H 0 0 0 0 0 0 6.4146 4.7706 -0.0323 H 0 0 0 0 0 0 5.6720 2.3938 -0.0382 H 0 0 0 0 0 0 2.3044 6.0463 0.0140 H 0 0 0 0 0 0 -0.0808 5.0680 0.0315 H 0 0 0 0 0 0 -2.1153 1.2563 0.0300 H 0 0 0 0 0 0 0.0585 0.1054 0.0029 H 0 0 0 0 0 0 -3.8391 2.5342 -0.8220 H 0 0 0 0 0 0 -3.8228 2.5246 0.9282 H 0 0 0 0 0 0 -5.1792 4.6418 0.9556 H 0 0 0 0 0 0 -5.1955 4.6515 -0.8009 H 0 0 0 0 0 0 -7.4688 3.6545 0.0931 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863168 > -11.9203 > 0.000144279 > 1 > ZINC03863168-603 $$$$ ZINC03863180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1251 -1.5635 6.3901 C 0 0 0 0 0 0 -0.3400 -1.0468 5.1651 C 0 0 0 0 0 0 0.1097 0.2148 4.7073 C 0 0 0 0 0 0 1.0122 0.9559 5.4993 C 0 0 0 0 0 0 1.4760 0.4390 6.7248 C 0 0 0 0 0 0 1.0339 -0.8218 7.1690 C 0 0 0 0 0 0 2.5825 1.3453 7.6907 Cl 0 0 0 0 0 0 -0.3284 0.8080 3.4963 N 0 0 0 0 0 0 -0.8279 0.2527 2.3840 C 0 0 0 0 0 0 -1.0553 -0.9543 2.2603 O 0 0 0 0 0 0 -1.1740 1.2322 1.2398 C 0 0 2 0 0 0 -1.7379 2.0463 1.6987 H 0 0 0 0 0 0 -2.1212 0.5851 0.2008 C 0 0 0 0 0 0 -2.5901 1.5937 -0.8621 C 0 0 0 0 0 0 -1.4360 2.4141 -1.4008 C 0 0 0 0 0 0 -0.2452 2.5063 -0.7841 C 0 0 0 0 0 0 0.0903 1.8472 0.5492 C 0 0 1 0 0 0 0.7931 1.0441 0.3265 H 0 0 0 0 0 0 0.8561 2.8486 1.4394 C 0 0 0 0 0 0 0.3757 3.1564 2.5556 O 0 0 0 0 0 0 -0.2189 -2.5287 6.7295 H 0 0 0 0 0 0 -1.0448 -1.6270 4.5882 H 0 0 0 0 0 0 1.3547 1.9244 5.1586 H 0 0 0 0 0 0 1.3919 -1.2155 8.1083 H 0 0 0 0 0 0 -0.0741 1.7995 3.3342 H 0 0 0 0 0 0 -2.9867 0.1427 0.6957 H 0 0 0 0 0 0 -1.5975 -0.2362 -0.2910 H 0 0 0 0 0 0 -3.3255 2.2779 -0.4380 H 0 0 0 0 0 0 -3.0745 1.0676 -1.6846 H 0 0 0 0 0 0 -1.6023 2.9531 -2.3214 H 0 0 0 0 0 0 0.5429 3.1107 -1.2123 H 0 0 0 0 0 0 1.9331 3.2875 0.9871 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863180 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > -24.2702 > 9.46333e-05 > 1 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > ZINC03863180-604 $$$$ ZINC03863181 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3294 3.0758 -1.5384 C 0 0 0 0 0 0 -0.9087 2.4451 -1.3102 C 0 0 0 0 0 0 -1.3372 2.1667 0.0039 C 0 0 0 0 0 0 -0.5025 2.5093 1.0945 C 0 0 0 0 0 0 0.7368 3.1387 0.8655 C 0 0 0 0 0 0 1.1519 3.4241 -0.4497 C 0 0 0 0 0 0 1.7561 3.5567 2.1944 Cl 0 0 0 0 0 0 -2.5871 1.5150 0.1455 N 0 0 0 0 0 0 -3.4472 1.4997 1.1715 C 0 0 0 0 0 0 -3.2201 2.0244 2.2653 O 0 0 0 0 0 0 -4.7588 0.7169 0.9365 C 0 0 1 0 0 0 -4.4654 -0.2436 0.5091 H 0 0 0 0 0 0 -5.4784 0.3943 2.2682 C 0 0 0 0 0 0 -6.7055 -0.5097 2.0585 C 0 0 0 0 0 0 -7.5670 -0.0250 0.9103 C 0 0 0 0 0 0 -7.1365 0.8456 -0.0189 C 0 0 0 0 0 0 -5.7262 1.4220 -0.0744 C 0 0 2 0 0 0 -5.8136 2.4734 0.2006 H 0 0 0 0 0 0 -5.2205 1.4044 -1.5326 C 0 0 0 0 0 0 -4.1783 0.7629 -1.8045 O 0 0 0 0 0 0 0.6418 3.2907 -2.5493 H 0 0 0 0 0 0 -1.5434 2.1789 -2.1468 H 0 0 0 0 0 0 -0.7980 2.2911 2.1094 H 0 0 0 0 0 0 2.1017 3.9076 -0.6211 H 0 0 0 0 0 0 -3.0304 1.1496 -0.7168 H 0 0 0 0 0 0 -4.7897 -0.0769 2.9706 H 0 0 0 0 0 0 -5.7966 1.3289 2.7329 H 0 0 0 0 0 0 -7.3024 -0.5418 2.9699 H 0 0 0 0 0 0 -6.3918 -1.5311 1.8413 H 0 0 0 0 0 0 -8.5702 -0.4192 0.8469 H 0 0 0 0 0 0 -7.7942 1.1546 -0.8200 H 0 0 0 0 0 0 -5.8870 2.0543 -2.3635 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863181 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > -25.054 > 0.000121917 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863181-605 $$$$ ZINC03863182 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.5480 3.2683 -1.5477 C 0 0 0 0 0 0 0.7042 2.6414 -1.4006 C 0 0 0 0 0 0 1.1198 2.1626 -0.1414 C 0 0 0 0 0 0 0.2582 2.2986 0.9732 C 0 0 0 0 0 0 -0.9953 2.9242 0.8251 C 0 0 0 0 0 0 -1.3976 3.4109 -0.4337 C 0 0 0 0 0 0 -2.0477 3.0904 2.1834 Cl 0 0 0 0 0 0 2.3855 1.5288 -0.0837 N 0 0 0 0 0 0 3.2502 1.4131 0.9332 C 0 0 0 0 0 0 2.9712 1.7329 2.0923 O 0 0 0 0 0 0 4.6064 0.7281 0.6036 C 0 0 2 0 0 0 4.3379 -0.2264 0.1487 H 0 0 0 0 0 0 5.4335 0.4128 1.8790 C 0 0 0 0 0 0 6.0238 1.6699 2.5638 C 0 0 0 0 0 0 6.4674 2.7338 1.5734 C 0 0 0 0 0 0 6.2515 2.6533 0.2491 C 0 0 0 0 0 0 5.5403 1.4777 -0.4086 C 0 0 2 0 0 0 6.3374 0.7889 -0.6856 H 0 0 0 0 0 0 4.8879 1.8127 -1.7661 C 0 0 0 0 0 0 3.9534 1.0727 -2.1516 O 0 0 0 0 0 0 -0.8497 3.6386 -2.5159 H 0 0 0 0 0 0 1.3608 2.5342 -2.2558 H 0 0 0 0 0 0 0.5443 1.9237 1.9440 H 0 0 0 0 0 0 -2.3582 3.8911 -0.5430 H 0 0 0 0 0 0 2.8357 1.3032 -0.9886 H 0 0 0 0 0 0 4.8324 -0.1495 2.5946 H 0 0 0 0 0 0 6.2521 -0.2493 1.5965 H 0 0 0 0 0 0 5.2797 2.1229 3.2195 H 0 0 0 0 0 0 6.8658 1.3903 3.1964 H 0 0 0 0 0 0 6.9662 3.6014 1.9785 H 0 0 0 0 0 0 6.5907 3.4423 -0.4080 H 0 0 0 0 0 0 5.3174 2.7960 -2.4031 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863182 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > -22.4982 > 0.000139728 > 1 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863182-606 $$$$ ZINC03863185 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3314 4.0469 1.5134 C 0 0 0 0 0 0 -0.6008 2.9201 1.9258 C 0 0 0 0 0 0 -1.9869 3.0549 1.6975 C 0 0 0 0 0 0 -2.8743 2.0314 2.0760 C 0 0 0 0 0 0 -2.3809 0.8633 2.6824 C 0 0 0 0 0 0 -0.9998 0.7202 2.9122 C 0 0 0 0 0 0 -0.0988 1.7490 2.5469 C 0 0 0 0 0 0 1.3023 1.6105 2.7406 N 0 0 0 0 0 0 1.9560 1.0146 3.7509 C 0 0 0 0 0 0 1.3763 0.4472 4.6822 O 0 0 0 0 0 0 3.5051 0.9856 3.6703 C 0 0 2 0 0 0 3.7452 0.6450 2.6617 H 0 0 0 0 0 0 4.0879 -0.0651 4.6569 C 0 0 0 0 0 0 5.5999 -0.0175 4.7674 C 0 0 0 0 0 0 6.3385 1.0171 4.3387 C 0 0 0 0 0 0 5.7456 2.2493 3.6833 C 0 0 0 0 0 0 4.2123 2.3655 3.8651 C 0 0 1 0 0 0 4.0030 2.7098 4.8785 H 0 0 0 0 0 0 3.7186 3.4579 2.9040 C 0 0 0 0 0 0 3.3251 3.0922 1.7721 O 0 0 0 0 0 0 -4.8561 2.2351 1.7416 Br 0 0 0 0 0 0 1.0115 3.7126 0.7295 H 0 0 0 0 0 0 0.9324 4.3784 2.3618 H 0 0 0 0 0 0 -0.2148 4.9113 1.1384 H 0 0 0 0 0 0 -2.3769 3.9469 1.2315 H 0 0 0 0 0 0 -3.0605 0.0761 2.9697 H 0 0 0 0 0 0 -0.6369 -0.1882 3.3695 H 0 0 0 0 0 0 1.9294 2.1939 2.1647 H 0 0 0 0 0 0 3.6895 0.0861 5.6611 H 0 0 0 0 0 0 3.7860 -1.0652 4.3452 H 0 0 0 0 0 0 6.0790 -0.8621 5.2392 H 0 0 0 0 0 0 7.4135 0.9928 4.4375 H 0 0 0 0 0 0 6.2219 3.1394 4.0962 H 0 0 0 0 0 0 6.0025 2.2236 2.6228 H 0 0 0 0 0 0 3.7255 4.6348 3.3146 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863185 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > -30.2579 > 0.00017542 > 1 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > ZINC03863185-607 $$$$ ZINC03863186 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3174 1.9529 -2.2985 C 0 0 0 0 0 0 -0.5735 2.4158 -1.0571 C 0 0 0 0 0 0 0.7284 2.9436 -1.1913 C 0 0 0 0 0 0 1.4376 3.3870 -0.0605 C 0 0 0 0 0 0 0.8509 3.3021 1.2139 C 0 0 0 0 0 0 -0.4464 2.7755 1.3567 C 0 0 0 0 0 0 -1.1745 2.3379 0.2244 C 0 0 0 0 0 0 -2.4725 1.7731 0.3507 N 0 0 0 0 0 0 -3.4563 2.1101 1.2001 C 0 0 0 0 0 0 -3.3305 2.9919 2.0556 O 0 0 0 0 0 0 -4.7651 1.2799 1.1302 C 0 0 1 0 0 0 -4.4552 0.2336 1.1283 H 0 0 0 0 0 0 -5.6244 1.4984 2.4072 C 0 0 0 0 0 0 -7.0005 0.8659 2.3257 C 0 0 0 0 0 0 -7.5574 0.4569 1.1758 C 0 0 0 0 0 0 -6.8678 0.5690 -0.1701 C 0 0 0 0 0 0 -5.6309 1.5003 -0.1521 C 0 0 2 0 0 0 -5.9704 2.5366 -0.1537 H 0 0 0 0 0 0 -4.8663 1.2716 -1.4650 C 0 0 0 0 0 0 -3.9423 0.4255 -1.4518 O 0 0 0 0 0 0 3.3016 4.1384 -0.2652 Br 0 0 0 0 0 0 -1.4988 0.8786 -2.2570 H 0 0 0 0 0 0 -2.2832 2.4548 -2.3773 H 0 0 0 0 0 0 -0.7604 2.1648 -3.2102 H 0 0 0 0 0 0 1.1894 3.0125 -2.1647 H 0 0 0 0 0 0 1.3956 3.6386 2.0823 H 0 0 0 0 0 0 -0.8779 2.7078 2.3443 H 0 0 0 0 0 0 -2.8108 1.1652 -0.4117 H 0 0 0 0 0 0 -5.0993 1.0957 3.2737 H 0 0 0 0 0 0 -5.7728 2.5627 2.5948 H 0 0 0 0 0 0 -7.5474 0.7722 3.2519 H 0 0 0 0 0 0 -8.5389 0.0068 1.1793 H 0 0 0 0 0 0 -7.5807 0.9375 -0.9087 H 0 0 0 0 0 0 -6.5834 -0.4358 -0.4877 H 0 0 0 0 0 0 -5.2013 1.9513 -2.4546 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863186 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > -30.2579 > 0.000138361 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863186-608 $$$$ ZINC03863189 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.9404 0.7756 -4.8564 C 0 0 0 0 0 0 -5.3148 0.7235 -3.5957 C 0 0 0 0 0 0 -3.9654 1.1272 -3.4510 C 0 0 0 0 0 0 -3.2500 1.5646 -4.5865 C 0 0 0 0 0 0 -3.8781 1.6140 -5.8451 C 0 0 0 0 0 0 -5.2220 1.2218 -5.9805 C 0 0 0 0 0 0 -5.8250 1.2709 -7.1922 F 0 0 0 0 0 0 -1.9598 1.9573 -4.4781 F 0 0 0 0 0 0 -3.2813 1.0674 -2.2113 N 0 0 0 0 0 0 -3.7747 1.2388 -0.9752 C 0 0 0 0 0 0 -4.9645 1.4507 -0.7245 O 0 0 0 0 0 0 -2.7430 1.1081 0.1493 C 0 0 2 0 0 0 -2.4039 0.0699 0.1169 H 0 0 0 0 0 0 -3.1954 1.3992 1.6085 C 0 0 1 0 0 0 -3.8755 0.6711 2.0501 H 0 0 0 0 0 0 -1.8085 1.4776 2.2660 C 0 0 0 0 0 0 -1.3558 2.6640 1.4028 C 0 0 1 0 0 0 -0.3730 3.0715 1.6435 H 0 0 0 0 0 0 -1.5346 2.0871 -0.0311 C 0 0 1 0 0 0 -1.7544 2.8980 -0.7273 H 0 0 0 0 0 0 -0.3365 1.3307 -0.6137 C 0 0 0 0 0 0 -0.5767 0.7060 -1.6731 O 0 0 0 0 0 0 -2.5250 3.5995 1.6376 C 0 0 0 0 0 0 -3.6233 2.8482 1.7447 C 0 0 0 0 0 0 -6.9703 0.4700 -4.9618 H 0 0 0 0 0 0 -5.8764 0.3656 -2.7456 H 0 0 0 0 0 0 -3.3231 1.9551 -6.7048 H 0 0 0 0 0 0 -2.2541 0.9689 -2.2386 H 0 0 0 0 0 0 -1.8480 1.7164 3.3301 H 0 0 0 0 0 0 -1.1947 0.5840 2.1310 H 0 0 0 0 0 0 -2.4552 4.6767 1.6413 H 0 0 0 0 0 0 -4.6459 3.1765 1.8544 H 0 0 0 0 0 0 0.7618 1.3840 -0.0229 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863189 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > 21.391 > 0.000104741 > 1 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > ZINC03863189-609 $$$$ ZINC03863193 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1972 2.7012 -7.1660 C 0 0 0 0 0 0 1.8844 2.8245 -6.4188 C 0 0 0 0 0 0 1.8728 2.7965 -5.0087 C 0 0 0 0 0 0 0.6622 2.9225 -4.2978 C 0 0 0 0 0 0 -0.5519 3.0587 -5.0094 C 0 0 0 0 0 0 -0.5431 3.0854 -6.4173 C 0 0 0 0 0 0 0.6697 2.9705 -7.1225 C 0 0 0 0 0 0 0.6467 3.0101 -9.1444 Br 0 0 0 0 0 0 0.7400 2.8665 -2.8859 N 0 0 0 0 0 0 -0.0641 3.3912 -1.9514 C 0 0 0 0 0 0 -1.1460 3.9288 -2.2065 O 0 0 0 0 0 0 0.4003 3.2027 -0.4832 C 0 0 2 0 0 0 0.6086 2.1368 -0.3798 H 0 0 0 0 0 0 -0.7090 3.5494 0.5478 C 0 0 0 0 0 0 -0.8173 5.0432 0.8175 C 0 0 0 0 0 0 0.1524 5.9220 0.5076 C 0 0 0 0 0 0 1.4689 5.5222 -0.1393 C 0 0 0 0 0 0 1.6963 3.9902 -0.1053 C 0 0 2 0 0 0 1.9382 3.7239 0.9232 H 0 0 0 0 0 0 2.9546 3.5817 -0.8999 C 0 0 0 0 0 0 2.9422 2.4672 -1.4728 O 0 0 0 0 0 0 3.3644 3.5841 -7.7832 H 0 0 0 0 0 0 4.0376 2.6050 -6.4778 H 0 0 0 0 0 0 3.1839 1.8236 -7.8123 H 0 0 0 0 0 0 2.7977 2.6888 -4.4555 H 0 0 0 0 0 0 -1.4936 3.1398 -4.4880 H 0 0 0 0 0 0 -1.4703 3.1937 -6.9583 H 0 0 0 0 0 0 1.6446 2.5712 -2.4790 H 0 0 0 0 0 0 -0.5073 3.0463 1.4930 H 0 0 0 0 0 0 -1.6768 3.1807 0.2057 H 0 0 0 0 0 0 -1.7266 5.3882 1.2857 H 0 0 0 0 0 0 0.0121 6.9742 0.7042 H 0 0 0 0 0 0 2.2879 6.0240 0.3773 H 0 0 0 0 0 0 1.4815 5.8860 -1.1676 H 0 0 0 0 0 0 3.9052 4.3884 -0.9441 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863193 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > -26.9959 > 0.000118692 > 1 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > ZINC03863193-610 $$$$ ZINC03863194 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3908 6.3016 0.4950 C 0 0 0 0 0 0 2.2507 7.6999 0.3967 C 0 0 0 0 0 0 1.3978 8.2577 -0.5741 C 0 0 0 0 0 0 0.6854 7.4185 -1.4508 C 0 0 0 0 0 0 0.8247 6.0206 -1.3545 C 0 0 0 0 0 0 1.6686 5.4539 -0.3776 C 0 0 0 0 0 0 1.7683 4.0424 -0.3574 N 0 0 0 0 0 0 2.0719 3.2078 0.6460 C 0 0 0 0 0 0 2.4642 3.5873 1.7535 O 0 0 0 0 0 0 1.9922 1.6955 0.3093 C 0 0 1 0 0 0 2.5791 1.5702 -0.6018 H 0 0 0 0 0 0 2.6489 0.8015 1.3970 C 0 0 0 0 0 0 1.7294 0.5427 2.5818 C 0 0 0 0 0 0 0.3990 0.7344 2.5399 C 0 0 0 0 0 0 -0.3378 1.2232 1.3032 C 0 0 0 0 0 0 0.5477 1.1665 0.0334 C 0 0 1 0 0 0 0.6440 0.1174 -0.2449 H 0 0 0 0 0 0 -0.1536 1.8099 -1.1814 C 0 0 0 0 0 0 0.5680 2.3824 -2.0312 O 0 0 0 0 0 0 1.2035 10.2637 -0.7124 Br 0 0 0 0 0 0 3.0566 5.8924 1.2399 H 0 0 0 0 0 0 2.7990 8.3446 1.0660 H 0 0 0 0 0 0 0.0311 7.8437 -2.1964 H 0 0 0 0 0 0 0.2738 5.3738 -2.0261 H 0 0 0 0 0 0 1.3502 3.5320 -1.1550 H 0 0 0 0 0 0 2.9295 -0.1598 0.9674 H 0 0 0 0 0 0 3.5721 1.2559 1.7586 H 0 0 0 0 0 0 2.1931 0.1835 3.4879 H 0 0 0 0 0 0 -0.2017 0.5529 3.4184 H 0 0 0 0 0 0 -0.6856 2.2420 1.4794 H 0 0 0 0 0 0 -1.2292 0.6129 1.1536 H 0 0 0 0 0 0 -1.3979 1.7433 -1.2404 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863194 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -27.7928 > 6.55278e-05 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC03863194-611 $$$$ ZINC03863196 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4980 2.3821 -1.3159 C 0 0 0 0 0 0 2.7027 3.0938 -1.4753 C 0 0 0 0 0 0 3.3753 3.5987 -0.3469 C 0 0 0 0 0 0 2.8454 3.3904 0.9404 C 0 0 0 0 0 0 1.6401 2.6793 1.1019 C 0 0 0 0 0 0 0.9555 2.1796 -0.0306 C 0 0 0 0 0 0 -0.2460 1.4370 0.0521 N 0 0 0 0 0 0 -1.2386 1.5038 0.9496 C 0 0 0 0 0 0 -1.1820 2.1925 1.9728 O 0 0 0 0 0 0 -2.4569 0.5798 0.6925 C 0 0 1 0 0 0 -2.0439 -0.4081 0.4824 H 0 0 0 0 0 0 -3.3276 0.4484 1.9732 C 0 0 0 0 0 0 -4.6319 -0.2907 1.7428 C 0 0 0 0 0 0 -5.1486 -0.5131 0.5248 C 0 0 0 0 0 0 -4.4812 -0.0606 -0.7596 C 0 0 0 0 0 0 -3.3462 0.9683 -0.5346 C 0 0 2 0 0 0 -3.7935 1.9407 -0.3255 H 0 0 0 0 0 0 -2.5820 1.1057 -1.8641 C 0 0 0 0 0 0 -1.5397 0.4245 -2.0110 O 0 0 0 0 0 0 5.1061 4.6158 -0.5720 Br 0 0 0 0 0 0 0.9767 1.9971 -2.1836 H 0 0 0 0 0 0 3.1070 3.2522 -2.4634 H 0 0 0 0 0 0 3.3638 3.7755 1.8048 H 0 0 0 0 0 0 1.2510 2.5207 2.0965 H 0 0 0 0 0 0 -0.5538 0.9489 -0.8074 H 0 0 0 0 0 0 -2.7603 -0.0662 2.7491 H 0 0 0 0 0 0 -3.5821 1.4327 2.3688 H 0 0 0 0 0 0 -5.1622 -0.6252 2.6218 H 0 0 0 0 0 0 -6.0786 -1.0518 0.4214 H 0 0 0 0 0 0 -4.0965 -0.9451 -1.2704 H 0 0 0 0 0 0 -5.2324 0.3758 -1.4192 H 0 0 0 0 0 0 -3.0534 1.8854 -2.7146 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863196 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -27.5038 > 0.000106824 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03863196-612 $$$$ ZINC03863197 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1780 -2.6826 -0.2298 C 0 0 0 0 0 0 -2.5249 -4.0474 -0.2210 C 0 0 0 0 0 0 -1.5177 -5.0287 -0.2752 C 0 0 0 0 0 0 -0.1648 -4.6460 -0.3406 C 0 0 0 0 0 0 0.1842 -3.2813 -0.3489 C 0 0 0 0 0 0 -0.8246 -2.2914 -0.2841 C 0 0 0 0 0 0 -0.5596 -0.9014 -0.3076 N 0 0 0 0 0 0 0.5216 -0.2170 0.0900 C 0 0 0 0 0 0 1.5759 -0.7532 0.4441 O 0 0 0 0 0 0 0.4117 1.3275 -0.0063 C 0 0 2 0 0 0 0.0728 1.5310 -1.0232 H 0 0 0 0 0 0 1.7816 2.0400 0.1652 C 0 0 0 0 0 0 2.1834 2.2022 1.6241 C 0 0 0 0 0 0 1.3155 2.0943 2.6456 C 0 0 0 0 0 0 -0.1655 1.8063 2.4589 C 0 0 0 0 0 0 -0.6124 1.9692 0.9846 C 0 0 2 0 0 0 -0.6314 3.0374 0.7705 H 0 0 0 0 0 0 -2.0753 1.5233 0.7785 C 0 0 0 0 0 0 -2.3775 1.0202 -0.3288 O 0 0 0 0 0 0 -2.0121 -6.9874 -0.2670 Br 0 0 0 0 0 0 -2.9522 -1.9267 -0.1841 H 0 0 0 0 0 0 -3.5630 -4.3381 -0.1712 H 0 0 0 0 0 0 0.6063 -5.3995 -0.3856 H 0 0 0 0 0 0 1.2266 -3.0069 -0.4086 H 0 0 0 0 0 0 -1.3698 -0.2726 -0.4481 H 0 0 0 0 0 0 2.5654 1.4917 -0.3587 H 0 0 0 0 0 0 1.7447 3.0294 -0.2899 H 0 0 0 0 0 0 3.2223 2.4186 1.8212 H 0 0 0 0 0 0 1.6615 2.1995 3.6628 H 0 0 0 0 0 0 -0.3754 0.7953 2.8107 H 0 0 0 0 0 0 -0.7434 2.4809 3.0917 H 0 0 0 0 0 0 -2.8698 1.6683 1.7293 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863197 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -27.7928 > 9.45954e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03863197-613 $$$$ ZINC03863240 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.9076 -2.8168 0.4687 C 0 0 0 0 0 0 1.7208 -1.5689 0.1945 C 0 0 0 0 0 0 3.1069 -1.5098 0.4583 C 0 0 0 0 0 0 3.8538 -0.3351 0.2071 C 0 0 0 0 0 0 5.2337 -0.3614 0.5014 C 0 0 0 0 0 0 6.0239 0.7766 0.3015 C 0 0 0 0 0 0 5.4139 1.9401 -0.1797 C 0 0 0 0 0 0 4.0377 1.9522 -0.4744 C 0 0 0 0 0 0 3.1896 0.8183 -0.3190 C 0 0 0 0 0 0 1.8145 0.7041 -0.5978 N 0 0 0 0 0 0 1.1186 -0.4092 -0.3543 C 0 0 0 0 0 0 -0.1510 -0.2263 -0.7346 N 0 0 0 0 0 0 -0.2184 1.0802 -1.2470 N 0 0 0 0 0 0 1.0041 1.6277 -1.1449 C 0 0 0 0 0 0 1.3645 3.2176 -1.8220 S 0 0 0 0 0 0 0.4108 4.1908 -0.6135 C 0 0 0 0 0 0 0.8132 4.1196 0.8585 C 0 0 0 0 0 0 1.7696 3.3771 1.1702 O 0 0 0 0 0 0 0.0826 -2.5791 1.1410 H 0 0 0 0 0 0 0.4879 -3.1998 -0.4616 H 0 0 0 0 0 0 1.5129 -3.5982 0.9271 H 0 0 0 0 0 0 3.6006 -2.3772 0.8688 H 0 0 0 0 0 0 5.6902 -1.2565 0.8961 H 0 0 0 0 0 0 7.0774 0.7669 0.5385 H 0 0 0 0 0 0 5.9899 2.8449 -0.3059 H 0 0 0 0 0 0 3.6432 2.9031 -0.7814 H 0 0 0 0 0 0 0.4543 5.2367 -0.9118 H 0 0 0 0 0 0 -0.6349 3.8923 -0.6798 H 0 0 0 0 0 0 0.1634 4.8334 1.6508 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863240 > 19.7272 > 0.000111989 > 1 > ZINC03863240-614 $$$$ ZINC03863248 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.5793 8.2017 1.2102 C 0 0 0 0 0 0 0.5924 8.2632 0.1905 O 0 0 0 0 0 0 -0.3386 7.2484 0.1419 C 0 0 0 0 0 0 -1.2088 7.2250 -0.9648 C 0 0 0 0 0 0 -2.1729 6.2071 -1.1034 C 0 0 0 0 0 0 -2.2881 5.1842 -0.1353 C 0 0 0 0 0 0 -1.4422 5.2323 0.9966 C 0 0 0 0 0 0 -0.4710 6.2424 1.1291 C 0 0 0 0 0 0 -3.3072 4.1077 -0.3364 C 0 0 0 0 0 0 -4.2447 4.2333 -1.1288 O 0 0 0 0 0 0 -3.1973 2.8000 0.4545 C 0 0 0 0 0 0 -2.1915 1.5642 -0.4218 S 0 0 0 0 0 0 -0.6456 2.3702 -0.7326 C 0 0 0 0 0 0 0.3916 2.5899 0.2161 C 0 0 0 0 0 0 1.5603 3.2151 -0.2652 C 0 0 0 0 0 0 1.6489 3.6082 -1.6142 C 0 0 0 0 0 0 0.5535 3.3524 -2.4490 C 0 0 0 0 0 0 -0.5668 2.7410 -2.0322 N 0 0 0 0 0 0 0.3337 2.2326 1.6793 C 0 0 0 0 0 0 -0.7646 2.0725 2.2510 O 0 0 0 0 0 0 2.2871 9.0194 1.0769 H 0 0 0 0 0 0 1.1348 8.3083 2.2005 H 0 0 0 0 0 0 2.1419 7.2676 1.1659 H 0 0 0 0 0 0 -1.1245 7.9882 -1.7235 H 0 0 0 0 0 0 -2.8151 6.2000 -1.9727 H 0 0 0 0 0 0 -1.4913 4.4844 1.7745 H 0 0 0 0 0 0 0.1660 6.2055 1.9999 H 0 0 0 0 0 0 -4.1972 2.3901 0.5836 H 0 0 0 0 0 0 -2.8117 2.9678 1.4553 H 0 0 0 0 0 0 2.3872 3.4128 0.4016 H 0 0 0 0 0 0 2.5328 4.0991 -1.9893 H 0 0 0 0 0 0 0.5806 3.6417 -3.4890 H 0 0 0 0 0 0 1.4111 2.1890 2.3135 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863248 > -23.5887 > 0.000130283 > 1 > ZINC03863248-615 $$$$ ZINC03863252 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.9994 -2.4784 0.8854 C 0 0 0 0 0 0 3.6118 -2.8728 -0.5502 C 0 0 0 0 0 0 2.1747 -3.0348 -0.7756 N 0 0 0 0 0 0 1.1581 -2.1768 -0.5396 C 0 0 0 0 0 0 -0.0293 -2.6235 -0.9637 N 0 0 0 0 0 0 0.2087 -3.8731 -1.4840 N 0 0 0 0 0 0 1.5203 -4.0783 -1.3306 C 0 0 0 0 0 0 2.3231 -5.5342 -1.9125 S 0 0 0 0 0 0 1.5857 -6.6798 -0.7015 C 0 0 0 0 0 0 1.7937 -6.4055 0.7882 C 0 0 0 0 0 0 2.5733 -5.4839 1.1141 O 0 0 0 0 0 0 1.2943 -0.8711 0.0945 C 0 0 0 0 0 0 1.7450 0.2229 -0.6728 C 0 0 0 0 0 0 1.8866 1.4939 -0.0830 C 0 0 0 0 0 0 1.5747 1.6742 1.2781 C 0 0 0 0 0 0 1.1213 0.5859 2.0487 C 0 0 0 0 0 0 0.9779 -0.6905 1.4639 C 0 0 0 0 0 0 0.4996 -1.8599 2.3112 C 0 0 0 0 0 0 3.5556 -3.1604 1.6117 H 0 0 0 0 0 0 5.0797 -2.5303 1.0155 H 0 0 0 0 0 0 3.6919 -1.4657 1.1386 H 0 0 0 0 0 0 4.1107 -3.8131 -0.7824 H 0 0 0 0 0 0 3.9870 -2.1370 -1.2603 H 0 0 0 0 0 0 0.5111 -6.7139 -0.8775 H 0 0 0 0 0 0 1.9654 -7.6795 -0.9039 H 0 0 0 0 0 0 1.9793 0.0789 -1.7174 H 0 0 0 0 0 0 2.2323 2.3281 -0.6752 H 0 0 0 0 0 0 1.6825 2.6477 1.7331 H 0 0 0 0 0 0 0.8859 0.7325 3.0927 H 0 0 0 0 0 0 -0.4727 -2.2091 1.9619 H 0 0 0 0 0 0 1.1964 -2.6981 2.2466 H 0 0 0 0 0 0 0.4052 -1.5868 3.3617 H 0 0 0 0 0 0 1.1744 -7.1401 1.5857 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863252 > 0.789926 > 6.44817e-05 > 1 > ZINC03863252-616 $$$$ ZINC03863253 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.3172 5.6264 0.8128 C 0 0 0 0 0 0 5.2368 4.9432 -0.5562 C 0 0 0 0 0 0 5.0912 3.4400 -0.4285 C 0 0 0 0 0 0 6.2133 2.6021 -0.5323 C 0 0 0 0 0 0 6.0497 1.2123 -0.4126 C 0 0 0 0 0 0 4.7836 0.6352 -0.1823 C 0 0 0 0 0 0 3.6450 1.4755 -0.0582 C 0 0 0 0 0 0 3.8212 2.8776 -0.1948 C 0 0 0 0 0 0 2.3854 0.8447 0.1819 C 0 0 0 0 0 0 2.3656 -0.5638 0.2467 C 0 0 0 0 0 0 3.5418 -1.3029 0.1001 C 0 0 0 0 0 0 4.7319 -0.7077 -0.1004 N 0 0 0 0 0 0 3.5534 -2.7810 0.1523 C 0 0 0 0 0 0 2.4135 -3.5404 -0.1825 C 0 0 0 0 0 0 2.4715 -4.9390 -0.1115 C 0 0 0 0 0 0 3.5737 -5.6157 0.2626 N 0 0 0 0 0 0 4.6654 -4.8972 0.5831 C 0 0 0 0 0 0 4.7038 -3.4973 0.5450 C 0 0 0 0 0 0 1.0628 1.5559 0.3732 C 0 0 0 0 0 0 1.0178 2.7575 0.7128 O 0 0 0 0 0 0 5.4156 6.7064 0.7068 H 0 0 0 0 0 0 4.4171 5.4289 1.3970 H 0 0 0 0 0 0 6.1709 5.2623 1.3844 H 0 0 0 0 0 0 6.1237 5.1770 -1.1457 H 0 0 0 0 0 0 4.3845 5.3330 -1.1149 H 0 0 0 0 0 0 7.1940 3.0187 -0.7055 H 0 0 0 0 0 0 6.9020 0.5595 -0.4993 H 0 0 0 0 0 0 2.9811 3.5499 -0.1228 H 0 0 0 0 0 0 1.4162 -1.0465 0.4294 H 0 0 0 0 0 0 1.5032 -3.0536 -0.5005 H 0 0 0 0 0 0 1.6076 -5.5346 -0.3671 H 0 0 0 0 0 0 5.5382 -5.4592 0.8809 H 0 0 0 0 0 0 5.6043 -2.9648 0.8122 H 0 0 0 0 0 0 0.0164 0.8836 0.2206 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863253 > -94.2195 > 7.39459e-05 > 1 > ZINC03863253-617 $$$$ ZINC03863255 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0428 -0.5747 0.8845 C 0 0 0 0 0 0 -0.1771 0.0923 0.4020 N 0 0 0 0 0 0 -1.3869 -0.6664 0.3880 C 0 0 0 0 0 0 -1.3737 -1.9851 0.1534 N 0 0 0 0 0 0 -2.6414 -2.5804 0.2090 C 0 0 0 0 0 0 -3.6218 -1.6671 0.5227 C 0 0 0 0 0 0 -2.9999 -0.0551 0.7528 S 0 0 0 0 0 0 -2.7893 -4.0223 -0.0466 C 0 0 0 0 0 0 -4.0107 -4.6784 0.2304 C 0 0 0 0 0 0 -4.1591 -6.0577 -0.0173 C 0 0 0 0 0 0 -3.0860 -6.7981 -0.5473 C 0 0 0 0 0 0 -1.8652 -6.1570 -0.8285 C 0 0 0 0 0 0 -1.7193 -4.7781 -0.5796 C 0 0 0 0 0 0 -0.1343 1.3745 -0.0483 C 0 0 0 0 0 0 -1.1092 1.9331 -0.5563 O 0 0 0 0 0 0 1.1868 2.1472 0.0643 C 0 0 0 0 0 0 1.1507 3.5655 -0.5423 C 0 0 0 0 0 0 2.4921 4.2777 -0.3885 C 0 0 0 0 0 0 3.4195 3.6729 0.1952 O 0 0 0 0 0 0 1.5612 0.0220 1.6354 H 0 0 0 0 0 0 0.8347 -1.5345 1.3569 H 0 0 0 0 0 0 1.7273 -0.7586 0.0558 H 0 0 0 0 0 0 -4.6800 -1.8378 0.6280 H 0 0 0 0 0 0 -4.8435 -4.1290 0.6411 H 0 0 0 0 0 0 -5.0971 -6.5471 0.2005 H 0 0 0 0 0 0 -3.1980 -7.8556 -0.7381 H 0 0 0 0 0 0 -1.0379 -6.7194 -1.2364 H 0 0 0 0 0 0 -0.7768 -4.2986 -0.8034 H 0 0 0 0 0 0 1.4555 2.2288 1.1177 H 0 0 0 0 0 0 1.9777 1.5809 -0.4282 H 0 0 0 0 0 0 0.9064 3.5246 -1.6033 H 0 0 0 0 0 0 0.3867 4.1731 -0.0583 H 0 0 0 0 0 0 2.5661 5.4298 -0.8627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863255 > -20.0545 > 0.000122713 > 1 > ZINC03863255-618 $$$$ ZINC03863256 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.9526 1.1151 0.2641 C 0 0 0 0 0 0 -2.5479 -0.3436 0.1161 C 0 0 0 0 0 0 -3.5478 -1.3313 0.2573 C 0 0 0 0 0 0 -3.2278 -2.6971 0.1528 C 0 0 0 0 0 0 -1.9003 -3.0886 -0.0912 C 0 0 0 0 0 0 -0.8975 -2.1118 -0.2362 C 0 0 0 0 0 0 -1.2040 -0.7340 -0.1459 C 0 0 0 0 0 0 -0.1076 0.2305 -0.3015 C 0 0 0 0 0 0 -0.1347 1.4682 -0.8082 N 0 0 0 0 0 0 1.1558 1.9418 -0.7300 N 0 0 0 0 0 0 1.8713 0.9530 -0.1898 C 0 0 0 0 0 0 1.1362 -0.1516 0.0930 O 0 0 0 0 0 0 3.5891 0.8725 0.1810 S 0 0 0 0 0 0 4.0346 2.6206 -0.0775 C 0 0 0 0 0 0 5.5240 2.8744 0.2208 C 0 0 0 0 0 0 5.9224 4.3390 0.0328 C 0 0 0 0 0 0 5.0343 5.1607 -0.2824 O 0 0 0 0 0 0 -2.8928 1.6267 -0.6972 H 0 0 0 0 0 0 -3.9742 1.2135 0.6311 H 0 0 0 0 0 0 -2.2996 1.6299 0.9699 H 0 0 0 0 0 0 -4.5713 -1.0446 0.4520 H 0 0 0 0 0 0 -4.0006 -3.4438 0.2643 H 0 0 0 0 0 0 -1.6488 -4.1365 -0.1678 H 0 0 0 0 0 0 0.1194 -2.4254 -0.4256 H 0 0 0 0 0 0 3.8084 2.9047 -1.1062 H 0 0 0 0 0 0 3.4144 3.2470 0.5653 H 0 0 0 0 0 0 5.7594 2.5935 1.2463 H 0 0 0 0 0 0 6.1509 2.2684 -0.4320 H 0 0 0 0 0 0 7.1279 4.6095 0.2156 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863256 > 5.39356 > 8.89061e-05 > 1 > ZINC03863256-619 $$$$ ZINC03863271 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -12.8927 -0.9653 4.1167 C 0 0 0 0 0 0 -11.9349 -1.6379 3.3131 O 0 0 0 0 0 0 -10.6543 -1.1302 3.2743 C 0 0 0 0 0 0 -9.7118 -1.8256 2.4940 C 0 0 0 0 0 0 -8.3802 -1.3752 2.4007 C 0 0 0 0 0 0 -7.9498 -0.2146 3.0836 C 0 0 0 0 0 0 -8.9021 0.4795 3.8637 C 0 0 0 0 0 0 -10.2353 0.0343 3.9620 C 0 0 0 0 0 0 -6.5481 0.2570 2.9959 C 0 0 0 0 0 0 -5.9342 0.9655 4.0322 C 0 0 0 0 0 0 -4.6023 1.4141 3.9123 C 0 0 0 0 0 0 -3.9181 1.1335 2.6896 C 0 0 0 0 0 0 -2.5940 1.5571 2.3971 C 0 0 0 0 0 0 -1.9654 1.2527 1.1744 C 0 0 0 0 0 0 -2.6790 0.5058 0.2121 C 0 0 0 0 0 0 -3.9927 0.0908 0.4831 C 0 0 0 0 0 0 -4.6254 0.3978 1.7036 C 0 0 0 0 0 0 -5.8938 -0.0291 1.8553 N 0 0 0 0 0 0 -0.6798 1.7135 0.9957 O 0 0 0 0 0 0 -0.0120 1.3946 -0.2143 C 0 0 0 0 0 0 -4.0225 2.1547 5.0974 C 0 0 0 0 0 0 -2.7872 2.2317 5.2660 O 0 0 0 0 0 0 -12.5922 -0.9492 5.1653 H 0 0 0 0 0 0 -13.0554 0.0564 3.7710 H 0 0 0 0 0 0 -13.8460 -1.4897 4.0551 H 0 0 0 0 0 0 -10.0119 -2.7158 1.9620 H 0 0 0 0 0 0 -7.6726 -1.9266 1.7992 H 0 0 0 0 0 0 -8.6077 1.3755 4.3910 H 0 0 0 0 0 0 -10.9133 0.6092 4.5730 H 0 0 0 0 0 0 -6.4515 1.1763 4.9575 H 0 0 0 0 0 0 -2.0268 2.1341 3.1100 H 0 0 0 0 0 0 -2.2456 0.2455 -0.7398 H 0 0 0 0 0 0 -4.5448 -0.4706 -0.2515 H 0 0 0 0 0 0 0.0868 0.3159 -0.3421 H 0 0 0 0 0 0 0.9923 1.8173 -0.1908 H 0 0 0 0 0 0 -0.5281 1.8179 -1.0769 H 0 0 0 0 0 0 -4.8255 2.6466 5.9243 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03863271 > -35.1648 > 0.000126497 > 1 > ZINC03863271-620 $$$$ ZINC03863274 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.0806 7.4959 -1.0168 C 0 0 0 0 0 0 -5.9717 6.5384 -0.5410 C 0 0 2 0 0 0 -6.4517 5.6148 -0.2172 H 0 0 0 0 0 0 -5.2592 7.0903 0.7059 C 0 0 0 0 0 0 -4.5528 6.2899 1.3556 O 0 0 0 0 0 0 -4.8927 6.1041 -1.9427 S 0 0 0 0 0 0 -3.9818 4.8247 -1.1434 C 0 0 0 0 0 0 -4.5249 3.6167 -0.9449 N 0 0 0 0 0 0 -3.5165 2.8308 -0.4425 N 0 0 0 0 0 0 -2.4450 3.6287 -0.3846 C 0 0 0 0 0 0 -2.6667 4.8893 -0.8142 N 0 0 0 0 0 0 -1.6077 5.9078 -0.9814 C 0 0 0 0 0 0 -0.4624 5.6289 0.0360 C 0 0 0 0 0 0 -0.1084 4.1577 0.2010 C 0 0 0 0 0 0 -1.1162 3.1848 0.0271 C 0 0 0 0 0 0 -0.8136 1.8195 0.2188 C 0 0 0 0 0 0 0.4907 1.4291 0.5817 C 0 0 0 0 0 0 1.4953 2.4018 0.7533 C 0 0 0 0 0 0 1.1966 3.7657 0.5659 C 0 0 0 0 0 0 -2.0754 7.3558 -0.7158 C 0 0 0 0 0 0 -1.0589 5.8207 -2.4205 C 0 0 0 0 0 0 -6.6528 8.4218 -1.4017 H 0 0 0 0 0 0 -7.6803 7.0424 -1.8041 H 0 0 0 0 0 0 -7.7468 7.7587 -0.1944 H 0 0 0 0 0 0 -0.7694 5.9754 1.0251 H 0 0 0 0 0 0 0.4290 6.2016 -0.2217 H 0 0 0 0 0 0 -1.5853 1.0748 0.0848 H 0 0 0 0 0 0 0.7165 0.3834 0.7298 H 0 0 0 0 0 0 2.4936 2.1024 1.0366 H 0 0 0 0 0 0 1.9661 4.5095 0.7127 H 0 0 0 0 0 0 -1.2383 8.0521 -0.7531 H 0 0 0 0 0 0 -2.7996 7.7164 -1.4426 H 0 0 0 0 0 0 -2.5192 7.4583 0.2744 H 0 0 0 0 0 0 -0.6632 4.8279 -2.6375 H 0 0 0 0 0 0 -1.8418 6.0289 -3.1509 H 0 0 0 0 0 0 -0.2563 6.5395 -2.5865 H 0 0 0 0 0 0 -5.3778 8.3074 0.9691 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03863274 > 2_R_6_4_1_3 > 19.4072 > 0.000134026 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03863274-621 $$$$ ZINC03863277 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2876 0.9373 1.0792 C 0 0 0 0 0 0 3.3231 1.9442 0.4709 C 0 0 0 0 0 0 3.7607 3.2836 0.3597 C 0 0 0 0 0 0 2.8729 4.2236 -0.2059 C 0 0 0 0 0 0 3.0835 5.5208 -0.4528 N 0 0 0 0 0 0 1.9013 5.9975 -1.0423 N 0 0 0 0 0 0 1.0344 4.9739 -1.1132 C 0 0 0 0 0 0 1.6499 3.8859 -0.6140 N 0 0 0 0 0 0 1.1507 2.5733 -0.5121 C 0 0 0 0 0 0 2.0184 1.5674 0.0344 C 0 0 0 0 0 0 1.6146 0.2148 0.1590 C 0 0 0 0 0 0 0.3367 -0.1961 -0.2349 C 0 0 0 0 0 0 -0.5444 0.7569 -0.7502 C 0 0 0 0 0 0 -0.1402 2.0960 -0.8821 C 0 0 0 0 0 0 -0.5342 5.1615 -1.9021 S 0 0 0 0 0 0 -1.4567 5.7609 -0.4535 C 0 0 1 0 0 0 -0.9230 6.6365 -0.0830 H 0 0 0 0 0 0 -2.8646 6.2141 -0.8816 C 0 0 0 0 0 0 -1.5367 4.7842 0.7287 C 0 0 0 0 0 0 -0.5513 4.7456 1.4947 O 0 0 0 0 0 0 4.5137 0.1435 0.3671 H 0 0 0 0 0 0 5.2295 1.4077 1.3622 H 0 0 0 0 0 0 3.8574 0.4949 1.9783 H 0 0 0 0 0 0 4.7392 3.6077 0.6786 H 0 0 0 0 0 0 2.2709 -0.5332 0.5728 H 0 0 0 0 0 0 0.0262 -1.2239 -0.1210 H 0 0 0 0 0 0 -1.5505 0.4786 -1.0278 H 0 0 0 0 0 0 -0.9042 2.7560 -1.2471 H 0 0 0 0 0 0 -3.4385 6.5624 -0.0223 H 0 0 0 0 0 0 -2.8127 7.0262 -1.6049 H 0 0 0 0 0 0 -3.4167 5.3891 -1.3323 H 0 0 0 0 0 0 -2.5445 4.0482 0.8134 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863277 > 16_S_15_19_18_17 > 27.7146 > 0.000120371 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03863277-622 $$$$ ZINC03863278 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.5594 1.1671 -1.0034 C 0 0 0 0 0 0 3.4612 2.0618 -0.4487 C 0 0 0 0 0 0 3.7296 3.4467 -0.3575 C 0 0 0 0 0 0 2.7209 4.2818 0.1690 C 0 0 0 0 0 0 2.7660 5.5983 0.3959 N 0 0 0 0 0 0 1.5266 5.9335 0.9655 N 0 0 0 0 0 0 0.7909 4.8119 1.0457 C 0 0 0 0 0 0 1.5375 3.8053 0.5540 N 0 0 0 0 0 0 1.1983 2.4431 0.4523 C 0 0 0 0 0 0 2.1976 1.5384 -0.0432 C 0 0 0 0 0 0 1.9621 0.1451 -0.1483 C 0 0 0 0 0 0 0.7269 -0.4069 0.2086 C 0 0 0 0 0 0 -0.2841 0.4458 0.6577 C 0 0 0 0 0 0 -0.0465 1.8266 0.7681 C 0 0 0 0 0 0 -0.7783 4.7943 1.8581 S 0 0 0 0 0 0 -1.6971 5.7653 0.6178 C 0 0 2 0 0 0 -1.1729 6.7160 0.5218 H 0 0 0 0 0 0 -3.1154 6.0608 1.1370 C 0 0 0 0 0 0 -1.7750 5.2007 -0.8108 C 0 0 0 0 0 0 -1.2063 4.1113 -1.0400 O 0 0 0 0 0 0 4.2156 0.6561 -1.9034 H 0 0 0 0 0 0 5.4462 1.7426 -1.2701 H 0 0 0 0 0 0 4.8571 0.4222 -0.2651 H 0 0 0 0 0 0 4.6712 3.8811 -0.6561 H 0 0 0 0 0 0 2.7192 -0.5277 -0.5172 H 0 0 0 0 0 0 0.5471 -1.4673 0.1129 H 0 0 0 0 0 0 -1.2609 0.0546 0.9005 H 0 0 0 0 0 0 -0.8983 2.4110 1.0620 H 0 0 0 0 0 0 -3.0825 6.5525 2.1078 H 0 0 0 0 0 0 -3.6582 6.7138 0.4525 H 0 0 0 0 0 0 -3.6877 5.1388 1.2380 H 0 0 0 0 0 0 -2.4228 5.8606 -1.6518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863278 > 16_R_15_19_18_17 > 27.9365 > 0.000127712 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03863278-623 $$$$ ZINC03863281 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3291 -2.5276 1.7108 C 0 0 0 0 0 0 0.8601 -1.1828 1.2305 C 0 0 0 0 0 0 0.8992 -0.1109 2.1475 C 0 0 0 0 0 0 1.3619 1.1574 1.7481 C 0 0 0 0 0 0 1.7872 1.3654 0.4231 C 0 0 0 0 0 0 1.7565 0.3008 -0.4975 C 0 0 0 0 0 0 1.3052 -0.9766 -0.1028 C 0 0 0 0 0 0 1.3103 -2.0489 -1.0945 C 0 0 0 0 0 0 0.5320 -2.0205 -2.1828 N 0 0 0 0 0 0 0.7697 -3.2050 -2.8450 N 0 0 0 0 0 0 1.6763 -3.8467 -2.1055 C 0 0 0 0 0 0 2.0944 -3.1445 -1.0356 N 0 0 0 0 0 0 3.1096 -3.4831 -0.0533 C 0 0 0 0 0 0 2.2614 -5.4642 -2.4887 S 0 0 0 0 0 0 1.3192 -6.3546 -1.2052 C 0 0 0 0 0 0 2.2191 -6.9044 -0.0811 C 0 0 0 0 0 0 1.4861 -6.9177 1.2577 C 0 0 0 0 0 0 1.0262 -5.8269 1.6623 O 0 0 0 0 0 0 -0.0653 -3.1417 0.9005 H 0 0 0 0 0 0 1.1147 -3.0981 2.2069 H 0 0 0 0 0 0 -0.4798 -2.3911 2.4280 H 0 0 0 0 0 0 0.5684 -0.2623 3.1650 H 0 0 0 0 0 0 1.3846 1.9705 2.4586 H 0 0 0 0 0 0 2.1362 2.3389 0.1118 H 0 0 0 0 0 0 2.0807 0.4571 -1.5163 H 0 0 0 0 0 0 2.6662 -4.0781 0.7430 H 0 0 0 0 0 0 3.9102 -4.0548 -0.5214 H 0 0 0 0 0 0 3.5345 -2.5781 0.3796 H 0 0 0 0 0 0 0.5414 -5.6959 -0.8137 H 0 0 0 0 0 0 0.7893 -7.1834 -1.6731 H 0 0 0 0 0 0 2.5644 -7.9089 -0.3242 H 0 0 0 0 0 0 3.1100 -6.2949 0.0485 H 0 0 0 0 0 0 1.4166 -8.0094 1.8581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863281 > 0.394289 > 6.16105e-05 > 1 > ZINC03863281-624 $$$$ ZINC03863302 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.4231 -3.9169 1.3998 C 0 0 0 0 0 0 9.1904 -3.3959 -0.0222 C 0 0 0 0 0 0 8.1731 -2.3069 -0.0817 C 0 0 0 0 0 0 8.3910 -0.9592 -0.2040 C 0 0 0 0 0 0 7.1941 -0.1826 -0.2258 C 0 0 0 0 0 0 6.0513 -0.9508 -0.1185 C 0 0 0 0 0 0 6.4672 -2.6501 0.0131 S 0 0 0 0 0 0 4.7923 -0.4469 -0.1216 N 0 0 0 0 0 0 3.6079 -1.0294 0.1073 C 0 0 0 0 0 0 3.4349 -2.2393 0.2737 O 0 0 0 0 0 0 2.4258 -0.0956 0.0701 C 0 0 0 0 0 0 1.1353 -0.6072 -0.1966 C 0 0 0 0 0 0 0.0143 0.2463 -0.2210 C 0 0 0 0 0 0 0.1724 1.6229 0.0269 C 0 0 0 0 0 0 1.4510 2.1432 0.3032 C 0 0 0 0 0 0 2.5715 1.2899 0.3299 C 0 0 0 0 0 0 7.2032 1.3131 -0.3481 C 0 0 0 0 0 0 6.1112 1.9339 -0.3488 O 0 0 0 0 0 0 9.7673 -3.1162 2.0551 H 0 0 0 0 0 0 8.5037 -4.3218 1.8238 H 0 0 0 0 0 0 10.1741 -4.7064 1.4098 H 0 0 0 0 0 0 8.8741 -4.2181 -0.6647 H 0 0 0 0 0 0 10.1327 -3.0345 -0.4354 H 0 0 0 0 0 0 9.3557 -0.4782 -0.2780 H 0 0 0 0 0 0 4.8016 0.5663 -0.2566 H 0 0 0 0 0 0 1.0089 -1.6640 -0.3851 H 0 0 0 0 0 0 -0.9650 -0.1577 -0.4304 H 0 0 0 0 0 0 -0.6842 2.2800 0.0062 H 0 0 0 0 0 0 1.5811 3.1985 0.4940 H 0 0 0 0 0 0 3.5430 1.7168 0.5470 H 0 0 0 0 0 0 8.2972 1.9111 -0.4447 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863302 > 4.50635 > 5.76007e-05 > 1 > ZINC03863302-625 $$$$ ZINC03863305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2501 1.4295 -0.3242 C 0 0 0 0 0 0 0.1494 -0.0764 -0.1577 C 0 0 0 0 0 0 0.2513 -0.6325 1.1338 C 0 0 0 0 0 0 0.1735 -2.0257 1.3139 C 0 0 0 0 0 0 -0.0072 -2.8839 0.2091 C 0 0 0 0 0 0 -0.1296 -2.3255 -1.0823 C 0 0 0 0 0 0 -0.0542 -0.9257 -1.2737 C 0 0 0 0 0 0 -0.0932 -0.3403 -2.5657 N 0 0 0 0 0 0 -0.8216 -0.7043 -3.6323 C 0 0 0 0 0 0 -1.5854 -1.6642 -3.6830 O 0 0 0 0 0 0 -0.6087 0.1525 -4.8495 C 0 0 0 0 0 0 -0.4203 1.5513 -4.7393 C 0 0 0 0 0 0 -0.2401 2.3375 -5.8954 C 0 0 0 0 0 0 -0.2563 1.7365 -7.1681 C 0 0 0 0 0 0 -0.4587 0.3492 -7.2873 C 0 0 0 0 0 0 -0.6398 -0.4379 -6.1325 C 0 0 0 0 0 0 0.0019 2.8680 -8.8206 Br 0 0 0 0 0 0 -0.0485 -4.3747 0.4083 C 0 0 0 0 0 0 -0.1415 -5.1163 -0.5947 O 0 0 0 0 0 0 1.1405 1.6896 -0.8963 H 0 0 0 0 0 0 -0.6291 1.8137 -0.8418 H 0 0 0 0 0 0 0.3127 1.9297 0.6424 H 0 0 0 0 0 0 0.3979 -0.0025 1.9978 H 0 0 0 0 0 0 0.2626 -2.4568 2.3013 H 0 0 0 0 0 0 -0.2602 -2.9999 -1.9175 H 0 0 0 0 0 0 0.4564 0.4908 -2.6819 H 0 0 0 0 0 0 -0.4284 2.0332 -3.7725 H 0 0 0 0 0 0 -0.0965 3.4044 -5.8108 H 0 0 0 0 0 0 -0.4789 -0.1106 -8.2642 H 0 0 0 0 0 0 -0.8031 -1.5034 -6.2258 H 0 0 0 0 0 0 0.0287 -4.8244 1.5743 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863305 > 3.92003 > 9.40901e-05 > 1 > ZINC03863305-626 $$$$ ZINC03863321 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.8531 1.1338 5.1990 C 0 0 0 0 0 0 -2.1485 0.9056 4.0012 C 0 0 0 0 0 0 -2.3396 1.7510 2.8892 C 0 0 0 0 0 0 -3.2619 2.8208 2.9781 C 0 0 0 0 0 0 -3.9680 3.0468 4.1756 C 0 0 0 0 0 0 -3.7625 2.2058 5.2860 C 0 0 0 0 0 0 -4.8528 4.0693 4.2624 F 0 0 0 0 0 0 -1.6105 1.4437 1.7145 N 0 0 0 0 0 0 -1.1585 2.2542 0.7484 C 0 0 0 0 0 0 -1.4399 3.4546 0.6858 O 0 0 0 0 0 0 -0.3222 1.5844 -0.3724 C 0 0 1 0 0 0 -0.8911 0.7078 -0.6866 H 0 0 0 0 0 0 -0.2070 2.5214 -1.6069 C 0 0 0 0 0 0 0.7488 2.0082 -2.6669 C 0 0 0 0 0 0 1.6520 1.0424 -2.4404 C 0 0 0 0 0 0 1.8113 0.3466 -1.1023 C 0 0 0 0 0 0 1.0922 1.0744 0.0600 C 0 0 2 0 0 0 1.6848 1.9439 0.3467 H 0 0 0 0 0 0 1.0900 0.1187 1.2672 C 0 0 0 0 0 0 0.0650 -0.5775 1.4585 O 0 0 0 0 0 0 -2.6905 0.4854 6.0467 H 0 0 0 0 0 0 -1.4452 0.0843 3.9333 H 0 0 0 0 0 0 -3.4391 3.4714 2.1354 H 0 0 0 0 0 0 -4.3055 2.3857 6.2012 H 0 0 0 0 0 0 -1.1273 0.5285 1.6893 H 0 0 0 0 0 0 -1.1919 2.6592 -2.0537 H 0 0 0 0 0 0 0.1451 3.5100 -1.3088 H 0 0 0 0 0 0 0.6931 2.4763 -3.6382 H 0 0 0 0 0 0 2.3026 0.7122 -3.2363 H 0 0 0 0 0 0 2.8730 0.2615 -0.8671 H 0 0 0 0 0 0 1.4338 -0.6723 -1.2041 H 0 0 0 0 0 0 2.1146 0.0940 1.9766 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863321 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > -21.5808 > 8.78814e-05 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863321-627 $$$$ ZINC03863334 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0331 3.7386 -0.0643 C 0 0 0 0 0 0 1.2413 2.2388 -0.0924 C 0 0 0 0 0 0 2.1232 1.6283 0.8217 C 0 0 0 0 0 0 2.3184 0.2339 0.7923 C 0 0 0 0 0 0 1.6262 -0.5677 -0.1461 C 0 0 0 0 0 0 0.7474 0.0475 -1.0632 C 0 0 0 0 0 0 0.5550 1.4426 -1.0321 C 0 0 0 0 0 0 -0.2899 -1.0500 -2.4080 Br 0 0 0 0 0 0 1.8219 -1.9681 -0.2375 N 0 0 0 0 0 0 2.1196 -2.8451 0.7306 C 0 0 0 0 0 0 2.1930 -2.5289 1.9223 O 0 0 0 0 0 0 2.2548 -4.3298 0.3081 C 0 0 2 0 0 0 1.4065 -4.5349 -0.3471 H 0 0 0 0 0 0 2.1189 -5.2696 1.5384 C 0 0 0 0 0 0 2.4294 -6.7209 1.2248 C 0 0 0 0 0 0 3.0737 -7.1140 0.1154 C 0 0 0 0 0 0 3.5529 -6.1526 -0.9553 C 0 0 0 0 0 0 3.5461 -4.6727 -0.5000 C 0 0 1 0 0 0 4.4039 -4.5021 0.1515 H 0 0 0 0 0 0 3.7510 -3.8037 -1.7521 C 0 0 0 0 0 0 2.7254 -3.3805 -2.3347 O 0 0 0 0 0 0 0.2358 3.9940 0.6338 H 0 0 0 0 0 0 1.9437 4.2497 0.2494 H 0 0 0 0 0 0 0.7608 4.1126 -1.0517 H 0 0 0 0 0 0 2.6626 2.2215 1.5454 H 0 0 0 0 0 0 3.0145 -0.2154 1.4855 H 0 0 0 0 0 0 -0.1261 1.8908 -1.7393 H 0 0 0 0 0 0 1.8651 -2.3760 -1.1833 H 0 0 0 0 0 0 2.7964 -4.9621 2.3362 H 0 0 0 0 0 0 1.1074 -5.2012 1.9394 H 0 0 0 0 0 0 2.1243 -7.4522 1.9579 H 0 0 0 0 0 0 3.2608 -8.1629 -0.0594 H 0 0 0 0 0 0 4.5637 -6.4275 -1.2587 H 0 0 0 0 0 0 2.9190 -6.2823 -1.8343 H 0 0 0 0 0 0 4.9266 -3.5894 -2.1093 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863334 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -21.5003 > 9.57205e-05 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03863334-628 $$$$ ZINC03863353 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.2019 2.0515 0.0413 C 0 0 0 0 0 0 0.0678 1.0364 0.0455 C 0 0 0 0 0 0 0.3390 -0.1647 0.0583 O 0 0 0 0 0 0 -1.1670 1.5572 0.0339 N 0 0 0 0 0 0 -2.3920 0.9709 0.0360 C 0 0 0 0 0 0 -3.5976 1.6618 0.0052 C 0 0 0 0 0 0 -4.7391 0.7679 0.0368 C 0 0 0 0 0 0 -4.3674 -0.5523 0.0590 C 0 0 0 0 0 0 -2.6506 -0.7595 0.0719 S 0 0 0 0 0 0 -6.1488 1.1757 0.0535 C 0 0 0 0 0 0 -6.6575 1.9989 1.0778 C 0 0 0 0 0 0 -8.0219 2.3463 1.1092 C 0 0 0 0 0 0 -8.9095 1.8573 0.1187 C 0 0 0 0 0 0 -8.3997 1.0187 -0.8922 C 0 0 0 0 0 0 -7.0326 0.6808 -0.9271 C 0 0 0 0 0 0 -10.2567 2.1456 0.0751 O 0 0 0 0 0 0 -10.7470 3.1360 0.9662 C 0 0 0 0 0 0 -3.6358 3.1800 -0.0654 C 0 0 0 0 0 0 -4.7097 3.7944 -0.2343 O 0 0 0 0 0 0 2.1685 1.5487 0.0566 H 0 0 0 0 0 0 1.1475 2.6721 -0.8530 H 0 0 0 0 0 0 1.1323 2.6969 0.9169 H 0 0 0 0 0 0 -1.2659 2.5790 0.0260 H 0 0 0 0 0 0 -5.0129 -1.4140 0.0861 H 0 0 0 0 0 0 -5.9821 2.3952 1.8220 H 0 0 0 0 0 0 -8.3525 2.9996 1.9004 H 0 0 0 0 0 0 -9.0624 0.6418 -1.6558 H 0 0 0 0 0 0 -6.6541 0.0479 -1.7152 H 0 0 0 0 0 0 -11.8013 3.3172 0.7583 H 0 0 0 0 0 0 -10.6662 2.8113 2.0042 H 0 0 0 0 0 0 -10.2184 4.0823 0.8409 H 0 0 0 0 0 0 -2.5621 3.8263 0.0378 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863353 > 12.2262 > 4.28683e-05 > 1 > ZINC03863353-629 $$$$ ZINC03863354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.9516 0.9224 1.5675 C 0 0 0 0 0 0 -2.4450 1.0242 0.1250 C 0 0 0 0 0 0 -1.1178 1.6969 0.0225 C 0 0 0 0 0 0 0.1087 1.1124 -0.1601 C 0 0 0 0 0 0 1.1878 2.0447 -0.2103 C 0 0 0 0 0 0 0.7748 3.3542 -0.0631 C 0 0 0 0 0 0 -0.9656 3.4292 0.1405 S 0 0 0 0 0 0 1.6121 4.4198 -0.0848 N 0 0 0 0 0 0 1.4120 5.7089 0.2237 C 0 0 0 0 0 0 0.3217 6.1984 0.5249 O 0 0 0 0 0 0 2.6540 6.5578 0.1426 C 0 0 0 0 0 0 3.9112 6.0085 0.5005 C 0 0 0 0 0 0 5.0815 6.7897 0.4479 C 0 0 0 0 0 0 5.0104 8.1352 0.0443 C 0 0 0 0 0 0 3.7674 8.6935 -0.3078 C 0 0 0 0 0 0 2.5932 7.9155 -0.2609 C 0 0 0 0 0 0 1.4255 8.4985 -0.6268 F 0 0 0 0 0 0 2.6160 1.6230 -0.3972 C 0 0 0 0 0 0 3.5151 2.5005 -0.4200 O 0 0 0 0 0 0 -2.2534 0.3566 2.1852 H 0 0 0 0 0 0 -3.0647 1.9110 2.0134 H 0 0 0 0 0 0 -3.9189 0.4224 1.6085 H 0 0 0 0 0 0 -3.1711 1.5690 -0.4789 H 0 0 0 0 0 0 -2.3797 0.0257 -0.3085 H 0 0 0 0 0 0 0.2967 0.0532 -0.2598 H 0 0 0 0 0 0 2.5702 4.1267 -0.2899 H 0 0 0 0 0 0 3.9912 4.9746 0.8135 H 0 0 0 0 0 0 6.0310 6.3478 0.7151 H 0 0 0 0 0 0 5.9069 8.7354 0.0012 H 0 0 0 0 0 0 3.7058 9.7241 -0.6223 H 0 0 0 0 0 0 2.8830 0.4081 -0.5237 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863354 > 9.00068 > 9.97843e-05 > 1 > ZINC03863354-630 $$$$ ZINC03863358 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.7567 2.2488 -0.0452 C 0 0 0 0 0 0 6.0700 3.5705 -0.0278 C 0 0 0 0 0 0 4.7536 3.9482 -0.0156 C 0 0 0 0 0 0 4.7821 5.3744 -0.0018 C 0 0 0 0 0 0 6.0941 5.7624 -0.0065 C 0 0 0 0 0 0 6.8908 4.6552 -0.0225 O 0 0 0 0 0 0 6.6988 7.1153 0.0029 C 0 0 0 0 0 0 5.9361 8.1084 0.0176 O 0 0 0 0 0 0 3.5501 3.0437 -0.0167 C 0 0 0 0 0 0 2.3237 3.7611 -0.0022 O 0 0 0 0 0 0 1.1323 3.0569 -0.0015 C 0 0 0 0 0 0 1.0723 1.6396 -0.0146 C 0 0 0 0 0 0 -0.1641 0.9693 -0.0133 C 0 0 0 0 0 0 -1.3605 1.7046 0.0013 C 0 0 0 0 0 0 -1.3139 3.1124 0.0144 C 0 0 0 0 0 0 -0.0717 3.8091 0.0133 C 0 0 0 0 0 0 -0.0347 5.1599 0.0259 N 0 0 0 0 0 0 -1.1791 5.8599 0.0398 C 0 0 0 0 0 0 -2.4458 5.2531 0.0419 C 0 0 0 0 0 0 -2.5139 3.8503 0.0290 C 0 0 0 0 0 0 6.4801 1.6836 -0.9344 H 0 0 0 0 0 0 7.8397 2.3756 -0.0491 H 0 0 0 0 0 0 6.4886 1.6647 0.8343 H 0 0 0 0 0 0 3.9483 6.0608 0.0103 H 0 0 0 0 0 0 3.6180 2.3999 0.8612 H 0 0 0 0 0 0 3.6069 2.4168 -0.9075 H 0 0 0 0 0 0 1.9683 1.0393 -0.0260 H 0 0 0 0 0 0 -0.1899 -0.1116 -0.0234 H 0 0 0 0 0 0 -2.3084 1.1872 0.0023 H 0 0 0 0 0 0 -1.0809 6.9360 0.0494 H 0 0 0 0 0 0 -3.3391 5.8602 0.0533 H 0 0 0 0 0 0 -3.4715 3.3521 0.0302 H 0 0 0 0 0 0 7.9461 7.2258 -0.0040 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863358 > 18.7076 > 0.000198402 > 1 > ZINC03863358-631 $$$$ ZINC03863391 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4842 3.0916 1.4514 C 0 0 0 0 0 0 -0.7829 2.4831 1.3674 C 0 0 0 0 0 0 -1.3399 2.1659 0.1119 C 0 0 0 0 0 0 -0.6066 2.4444 -1.0659 C 0 0 0 0 0 0 0.6619 3.0513 -0.9810 C 0 0 0 0 0 0 1.2063 3.3769 0.2764 C 0 0 0 0 0 0 1.5586 3.3913 -2.4165 Cl 0 0 0 0 0 0 -2.6086 1.5368 0.1106 N 0 0 0 0 0 0 -3.5912 1.5892 -0.7984 C 0 0 0 0 0 0 -3.4678 2.1385 -1.8971 O 0 0 0 0 0 0 -4.8944 0.8279 -0.4433 C 0 0 2 0 0 0 -4.5806 -0.1621 -0.1084 H 0 0 0 0 0 0 -5.7747 0.6253 -1.7079 C 0 0 0 0 0 0 -7.1455 0.0521 -1.4035 C 0 0 0 0 0 0 -7.6809 0.0340 -0.1734 C 0 0 0 0 0 0 -6.9712 0.5741 1.0531 C 0 0 0 0 0 0 -5.7399 1.4506 0.7164 C 0 0 1 0 0 0 -6.0888 2.4290 0.3841 H 0 0 0 0 0 0 -4.9652 1.6754 2.0279 C 0 0 0 0 0 0 -3.9942 0.9199 2.2689 O 0 0 0 0 0 0 0.8952 3.3387 2.4187 H 0 0 0 0 0 0 -1.3421 2.2669 2.2699 H 0 0 0 0 0 0 -1.0057 2.1939 -2.0371 H 0 0 0 0 0 0 2.1778 3.8435 0.3376 H 0 0 0 0 0 0 -2.9611 1.1922 1.0209 H 0 0 0 0 0 0 -5.9308 1.5732 -2.2248 H 0 0 0 0 0 0 -5.2615 -0.0345 -2.4080 H 0 0 0 0 0 0 -7.7067 -0.3348 -2.2406 H 0 0 0 0 0 0 -8.6596 -0.3938 -0.0152 H 0 0 0 0 0 0 -6.6757 -0.2738 1.6734 H 0 0 0 0 0 0 -7.6750 1.1605 1.6451 H 0 0 0 0 0 0 -5.3589 2.5945 2.7723 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863391 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > -21.8493 > 0.000121494 > 1 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > ZINC03863391-632 $$$$ ZINC03863392 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.8403 1.1311 5.2040 C 0 0 0 0 0 0 -2.1434 0.9021 4.0020 C 0 0 0 0 0 0 -2.3217 1.7620 2.8993 C 0 0 0 0 0 0 -3.2238 2.8475 3.0012 C 0 0 0 0 0 0 -3.9222 3.0749 4.2033 C 0 0 0 0 0 0 -3.7292 2.2188 5.3049 C 0 0 0 0 0 0 -5.0238 4.3980 4.3295 Cl 0 0 0 0 0 0 -1.6018 1.4539 1.7194 N 0 0 0 0 0 0 -1.1363 2.2666 0.7616 C 0 0 0 0 0 0 -1.3946 3.4729 0.7134 O 0 0 0 0 0 0 -0.3155 1.5937 -0.3687 C 0 0 1 0 0 0 -0.9016 0.7316 -0.6913 H 0 0 0 0 0 0 -0.1855 2.5422 -1.5930 C 0 0 0 0 0 0 0.7579 2.0230 -2.6611 C 0 0 0 0 0 0 1.6432 1.0377 -2.4477 C 0 0 0 0 0 0 1.7925 0.3242 -1.1178 C 0 0 0 0 0 0 1.0900 1.0524 0.0543 C 0 0 2 0 0 0 1.6996 1.9072 0.3492 H 0 0 0 0 0 0 1.0724 0.0835 1.2509 C 0 0 0 0 0 0 0.0349 -0.5955 1.4367 O 0 0 0 0 0 0 -2.6872 0.4710 6.0445 H 0 0 0 0 0 0 -1.4556 0.0686 3.9237 H 0 0 0 0 0 0 -3.3895 3.5083 2.1638 H 0 0 0 0 0 0 -4.2647 2.3971 6.2251 H 0 0 0 0 0 0 -1.1362 0.5300 1.6829 H 0 0 0 0 0 0 -1.1686 2.7036 -2.0357 H 0 0 0 0 0 0 0.1860 3.5206 -1.2848 H 0 0 0 0 0 0 0.7089 2.5028 -3.6269 H 0 0 0 0 0 0 2.2856 0.7042 -3.2489 H 0 0 0 0 0 0 2.8529 0.2164 -0.8862 H 0 0 0 0 0 0 1.3955 -0.6862 -1.2300 H 0 0 0 0 0 0 2.0979 0.0317 1.9575 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863392 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > -21.8493 > 8.95862e-05 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863392-633 $$$$ ZINC03863393 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0474 3.7527 -6.4656 C 0 0 0 0 0 0 0.2884 3.3300 -5.1646 C 0 0 0 0 0 0 0.4409 4.2779 -4.1247 C 0 0 0 0 0 0 0.2722 5.6495 -4.4094 C 0 0 0 0 0 0 -0.0625 6.0716 -5.7110 C 0 0 0 0 0 0 -0.2243 5.1227 -6.7385 C 0 0 0 0 0 0 -0.2714 7.7495 -6.0575 Cl 0 0 0 0 0 0 0.7973 3.9307 -2.7971 N 0 0 0 0 0 0 0.6233 2.7871 -2.1196 C 0 0 0 0 0 0 0.1790 1.7535 -2.6282 O 0 0 0 0 0 0 1.1039 2.7980 -0.6446 C 0 0 2 0 0 0 2.1252 3.1807 -0.6754 H 0 0 0 0 0 0 1.1724 1.3755 -0.0237 C 0 0 0 0 0 0 -0.1807 0.8798 0.4658 C 0 0 0 0 0 0 -1.2293 1.6924 0.6864 C 0 0 0 0 0 0 -1.1795 3.1978 0.4802 C 0 0 0 0 0 0 0.2696 3.7165 0.3047 C 0 0 2 0 0 0 0.7467 3.6746 1.2834 H 0 0 0 0 0 0 0.3003 5.2156 -0.0586 C 0 0 0 0 0 0 1.2271 5.6130 -0.8027 O 0 0 0 0 0 0 -0.1671 3.0228 -7.2518 H 0 0 0 0 0 0 0.4300 2.2757 -4.9787 H 0 0 0 0 0 0 0.3932 6.3801 -3.6199 H 0 0 0 0 0 0 -0.4816 5.4494 -7.7346 H 0 0 0 0 0 0 1.0593 4.7055 -2.1624 H 0 0 0 0 0 0 1.8620 1.3718 0.8200 H 0 0 0 0 0 0 1.5700 0.6621 -0.7466 H 0 0 0 0 0 0 -0.2758 -0.1810 0.6409 H 0 0 0 0 0 0 -2.1723 1.2820 1.0148 H 0 0 0 0 0 0 -1.6423 3.6914 1.3355 H 0 0 0 0 0 0 -1.7838 3.4551 -0.3908 H 0 0 0 0 0 0 -0.6063 5.9434 0.3936 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863393 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > -21.293 > 0.000124027 > 1 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > 11_R_9_17_13_12 > 17_S_19_11_16_18 > ZINC03863393-634 $$$$ ZINC03863431 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6497 0.1682 -0.6827 C 0 0 0 0 0 0 -3.9847 -0.2489 -0.8570 C 0 0 0 0 0 0 -4.6937 -0.8158 0.2180 C 0 0 0 0 0 0 -4.0674 -0.9682 1.4686 C 0 0 0 0 0 0 -2.7329 -0.5504 1.6450 C 0 0 0 0 0 0 -2.0131 0.0300 0.5758 C 0 0 0 0 0 0 -0.5812 0.4522 0.7800 C 0 0 0 0 0 0 0.0925 -0.0751 1.6674 O 0 0 0 0 0 0 -0.1748 1.4396 -0.0276 N 0 0 0 0 0 0 1.0465 2.0919 -0.2107 C 0 0 0 0 0 0 2.1588 1.8545 0.5319 C 0 0 0 0 0 0 3.5241 2.3950 0.3993 C 0 0 0 0 0 0 4.1437 2.6038 -0.8618 C 0 0 0 0 0 0 5.4583 3.1143 -0.9580 C 0 0 0 0 0 0 6.1351 3.4043 0.2358 C 0 0 0 0 0 0 5.5452 3.2027 1.4659 C 0 0 0 0 0 0 4.2402 2.6982 1.5830 C 0 0 0 0 0 0 6.4108 3.5610 2.4494 O 0 0 0 0 0 0 7.5653 4.0168 1.7938 C 0 0 0 0 0 0 7.3893 3.8957 0.4064 O 0 0 0 0 0 0 0.8026 3.0864 -1.4062 C 0 0 0 0 0 0 -0.2998 2.9307 -1.9929 O 0 0 0 0 0 0 -5.9756 -1.2189 0.0492 F 0 0 0 0 0 0 -2.1214 0.5956 -1.5253 H 0 0 0 0 0 0 -4.4645 -0.1342 -1.8173 H 0 0 0 0 0 0 -4.6114 -1.4072 2.2909 H 0 0 0 0 0 0 -2.2540 -0.6732 2.6064 H 0 0 0 0 0 0 -0.8132 1.8155 -0.7324 H 0 0 0 0 0 0 2.0887 1.1396 1.3335 H 0 0 0 0 0 0 3.5992 2.3784 -1.7671 H 0 0 0 0 0 0 5.9178 3.2826 -1.9193 H 0 0 0 0 0 0 3.7917 2.5515 2.5535 H 0 0 0 0 0 0 7.7363 5.0633 2.0472 H 0 0 0 0 0 0 8.4226 3.4208 2.1069 H 0 0 0 0 0 0 1.6628 3.9535 -1.6471 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863431 > -3.18622 > 0.000124821 > 1 > ZINC03863431-635 $$$$ ZINC03863482 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.0731 6.4406 -0.1161 C 0 0 0 0 0 0 0.0202 5.6538 0.3326 O 0 0 0 0 0 0 -0.0772 4.2844 0.2147 C 0 0 0 0 0 0 1.0058 3.5218 0.6912 C 0 0 0 0 0 0 0.9896 2.1160 0.6102 C 0 0 0 0 0 0 -0.1118 1.4337 0.0489 C 0 0 0 0 0 0 -1.1968 2.2012 -0.4279 C 0 0 0 0 0 0 -1.1855 3.6075 -0.3493 C 0 0 0 0 0 0 -0.1305 -0.0397 -0.0382 C 0 0 0 0 0 0 1.0337 -0.7611 -0.3861 C 0 0 0 0 0 0 1.0169 -2.1668 -0.4654 C 0 0 0 0 0 0 -0.1710 -2.8736 -0.2039 C 0 0 0 0 0 0 -1.3525 -2.1737 0.1304 C 0 0 0 0 0 0 -1.3153 -0.7653 0.2228 C 0 0 0 0 0 0 -2.6283 -2.9093 0.4294 C 0 0 0 0 0 0 -3.4641 -2.4443 1.2056 O 0 0 0 0 0 0 -2.8011 -4.0419 -0.2463 N 0 0 0 0 0 0 -3.6589 -5.1497 0.1213 C 0 0 0 0 0 0 -2.7725 -6.3922 0.0307 C 0 0 0 0 0 0 -1.6781 -6.2624 -0.5746 O 0 0 0 0 0 0 -0.8523 7.4940 0.0549 H 0 0 0 0 0 0 -1.2461 6.3091 -1.1850 H 0 0 0 0 0 0 -1.9865 6.2022 0.4307 H 0 0 0 0 0 0 1.8574 4.0218 1.1279 H 0 0 0 0 0 0 1.8292 1.5564 0.9951 H 0 0 0 0 0 0 -2.0498 1.7056 -0.8683 H 0 0 0 0 0 0 -2.0420 4.1406 -0.7309 H 0 0 0 0 0 0 1.9518 -0.2353 -0.6005 H 0 0 0 0 0 0 1.9140 -2.7088 -0.7262 H 0 0 0 0 0 0 -0.1687 -3.9559 -0.2554 H 0 0 0 0 0 0 -2.2170 -0.2416 0.5068 H 0 0 0 0 0 0 -2.0062 -4.4323 -0.7499 H 0 0 0 0 0 0 -4.0517 -5.0522 1.1342 H 0 0 0 0 0 0 -4.4935 -5.2390 -0.5720 H 0 0 0 0 0 0 -3.1980 -7.4400 0.5550 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863482 > -36.8894 > 9.52482e-05 > 1 > ZINC03863482-636 $$$$ ZINC03863494 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.8455 -0.2214 0.3807 C 0 0 0 0 0 0 -6.1038 -0.8448 0.5133 C 0 0 0 0 0 0 -6.3224 -2.1432 0.0016 C 0 0 0 0 0 0 -5.2597 -2.8093 -0.6463 C 0 0 0 0 0 0 -4.0012 -2.1904 -0.7810 C 0 0 0 0 0 0 -3.7869 -0.8937 -0.2686 C 0 0 0 0 0 0 -2.4204 -0.2520 -0.4285 C 0 0 0 0 0 0 -2.3435 1.0541 0.1331 O 0 0 0 0 0 0 -1.1574 1.7543 0.0587 C 0 0 0 0 0 0 0.0043 1.2229 -0.5611 C 0 0 0 0 0 0 1.1975 1.9658 -0.6186 C 0 0 0 0 0 0 1.2514 3.2518 -0.0585 C 0 0 0 0 0 0 0.1118 3.7935 0.5587 C 0 0 0 0 0 0 -1.0933 3.0585 0.6237 C 0 0 0 0 0 0 -2.2453 3.7183 1.2980 C 0 0 0 0 0 0 -3.3698 3.2493 1.4561 O 0 0 0 0 0 0 2.7125 4.1653 -0.1273 Cl 0 0 0 0 0 0 -7.6657 -2.8091 0.1430 C 0 0 0 0 0 0 -7.8160 -3.9606 -0.3251 O 0 0 0 0 0 0 -4.7041 0.7723 0.7808 H 0 0 0 0 0 0 -6.9174 -0.3348 1.0093 H 0 0 0 0 0 0 -5.4282 -3.8027 -1.0374 H 0 0 0 0 0 0 -3.2038 -2.7190 -1.2800 H 0 0 0 0 0 0 -2.1957 -0.2106 -1.4953 H 0 0 0 0 0 0 -1.6889 -0.9049 0.0499 H 0 0 0 0 0 0 0.0092 0.2394 -1.0046 H 0 0 0 0 0 0 2.0725 1.5475 -1.0936 H 0 0 0 0 0 0 0.1732 4.7848 0.9840 H 0 0 0 0 0 0 -2.0142 4.7165 1.6707 H 0 0 0 0 0 0 -8.5868 -2.1911 0.7228 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03863494 > 18.2938 > 0.000138662 > 1 > ZINC03863494-637 $$$$ ZINC03863509 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3844 -4.6120 -4.3411 C 0 0 0 0 0 0 -2.4914 -3.7774 -3.2031 O 0 0 0 0 0 0 -2.5729 -2.4555 -3.3542 C 0 0 0 0 0 0 -2.7683 -1.8804 -4.4294 O 0 0 0 0 0 0 -2.4958 -1.7492 -2.0732 C 0 0 0 0 0 0 -1.8261 -2.0260 -0.9001 C 0 0 0 0 0 0 -2.0741 -1.0730 0.1388 C 0 0 0 0 0 0 -2.9304 -0.0782 -0.2559 C 0 0 0 0 0 0 -3.4353 -0.2836 -1.9141 S 0 0 0 0 0 0 -0.9054 -3.1017 -0.7620 N 0 0 0 0 0 0 -0.5526 -3.7660 0.3475 C 0 0 0 0 0 0 -1.0777 -3.5563 1.4458 O 0 0 0 0 0 0 0.6137 -4.7840 0.2193 C 0 0 1 0 0 0 1.4494 -4.2148 -0.1901 H 0 0 0 0 0 0 1.0678 -5.3422 1.5973 C 0 0 0 0 0 0 0.1637 -6.4588 2.1023 C 0 0 0 0 0 0 -0.6731 -7.1478 1.3051 C 0 0 0 0 0 0 -0.7993 -6.8973 -0.1898 C 0 0 0 0 0 0 0.3436 -5.9994 -0.7221 C 0 0 1 0 0 0 1.2503 -6.6040 -0.7201 H 0 0 0 0 0 0 0.1533 -5.6452 -2.2081 C 0 0 0 0 0 0 0.4612 -4.4895 -2.5793 O 0 0 0 0 0 0 -2.4664 -5.6564 -4.0413 H 0 0 0 0 0 0 -3.1719 -4.4031 -5.0655 H 0 0 0 0 0 0 -1.4152 -4.4746 -4.8220 H 0 0 0 0 0 0 -1.6168 -1.1397 1.1154 H 0 0 0 0 0 0 -3.2850 0.7621 0.3196 H 0 0 0 0 0 0 -0.4716 -3.4915 -1.6155 H 0 0 0 0 0 0 2.0831 -5.7312 1.5248 H 0 0 0 0 0 0 1.0996 -4.5466 2.3426 H 0 0 0 0 0 0 0.2185 -6.6910 3.1549 H 0 0 0 0 0 0 -1.3069 -7.9164 1.7210 H 0 0 0 0 0 0 -0.7887 -7.8531 -0.7151 H 0 0 0 0 0 0 -1.7686 -6.4403 -0.3937 H 0 0 0 0 0 0 -0.3033 -6.5309 -2.9603 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863509 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > -22.0491 > 7.73584e-05 > 1 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > ZINC03863509-638 $$$$ ZINC03863510 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.3113 5.2417 -3.9269 C 0 0 0 0 0 0 -4.7672 4.9890 -2.6113 O 0 0 0 0 0 0 -5.9422 4.3920 -2.4174 C 0 0 0 0 0 0 -6.7949 4.2116 -3.2923 O 0 0 0 0 0 0 -6.1560 4.0489 -1.0101 C 0 0 0 0 0 0 -5.2923 3.6491 -0.0128 C 0 0 0 0 0 0 -5.9286 3.4668 1.2562 C 0 0 0 0 0 0 -7.2736 3.7276 1.2102 C 0 0 0 0 0 0 -7.7861 4.1862 -0.3944 S 0 0 0 0 0 0 -3.9195 3.3515 -0.2383 N 0 0 0 0 0 0 -2.8957 3.4303 0.6232 C 0 0 0 0 0 0 -3.0186 3.9078 1.7559 O 0 0 0 0 0 0 -1.5368 2.8222 0.1805 C 0 0 2 0 0 0 -1.7637 1.8122 -0.1645 H 0 0 0 0 0 0 -0.5869 2.6842 1.4052 C 0 0 0 0 0 0 0.8254 2.2715 1.0416 C 0 0 0 0 0 0 1.3158 2.3418 -0.2042 C 0 0 0 0 0 0 0.5071 2.8256 -1.3909 C 0 0 0 0 0 0 -0.8076 3.5467 -0.9987 C 0 0 1 0 0 0 -0.5681 4.5588 -0.6708 H 0 0 0 0 0 0 -1.6404 3.6775 -2.2848 C 0 0 0 0 0 0 -2.5694 2.8573 -2.4691 O 0 0 0 0 0 0 -3.4037 5.8436 -3.8935 H 0 0 0 0 0 0 -4.0756 4.3047 -4.4328 H 0 0 0 0 0 0 -5.0570 5.7816 -4.5109 H 0 0 0 0 0 0 -5.3924 3.1459 2.1377 H 0 0 0 0 0 0 -7.9908 3.6699 2.0134 H 0 0 0 0 0 0 -3.6142 3.1212 -1.1991 H 0 0 0 0 0 0 -0.9983 1.9570 2.1057 H 0 0 0 0 0 0 -0.5109 3.6308 1.9421 H 0 0 0 0 0 0 1.4549 1.9301 1.8495 H 0 0 0 0 0 0 2.3292 2.0287 -0.4060 H 0 0 0 0 0 0 1.1198 3.5017 -1.9886 H 0 0 0 0 0 0 0.2931 1.9624 -2.0236 H 0 0 0 0 0 0 -1.3164 4.5797 -3.0835 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863510 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > -21.3041 > 6.35282e-05 > 1 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > ZINC03863510-639 $$$$ ZINC03863511 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4057 5.1633 3.1013 C 0 0 0 0 0 0 3.7544 3.7974 3.2233 O 0 0 0 0 0 0 5.0324 3.4464 3.3584 C 0 0 0 0 0 0 5.9574 4.2287 3.5983 O 0 0 0 0 0 0 5.2125 1.9954 3.2816 C 0 0 0 0 0 0 4.5652 1.0189 2.5549 C 0 0 0 0 0 0 5.0355 -0.3048 2.8290 C 0 0 0 0 0 0 6.0402 -0.3213 3.7613 C 0 0 0 0 0 0 6.4379 1.2882 4.3082 S 0 0 0 0 0 0 3.5909 1.3014 1.5575 N 0 0 0 0 0 0 2.5762 0.5316 1.1399 C 0 0 0 0 0 0 2.2867 -0.5371 1.6878 O 0 0 0 0 0 0 1.8031 0.9885 -0.1275 C 0 0 1 0 0 0 2.5652 1.1853 -0.8832 H 0 0 0 0 0 0 0.9177 -0.1735 -0.6631 C 0 0 0 0 0 0 -0.0125 0.2337 -1.7884 C 0 0 0 0 0 0 -0.3041 1.5099 -2.0777 C 0 0 0 0 0 0 0.2770 2.6882 -1.3227 C 0 0 0 0 0 0 0.9603 2.2988 0.0129 C 0 0 2 0 0 0 0.1888 2.1201 0.7625 H 0 0 0 0 0 0 1.7586 3.5289 0.4759 C 0 0 0 0 0 0 2.9936 3.5412 0.2651 O 0 0 0 0 0 0 3.8277 5.7569 3.9126 H 0 0 0 0 0 0 3.7598 5.5614 2.1497 H 0 0 0 0 0 0 2.3218 5.2710 3.1287 H 0 0 0 0 0 0 4.6382 -1.1797 2.3349 H 0 0 0 0 0 0 6.5731 -1.1741 4.1508 H 0 0 0 0 0 0 3.5757 2.2443 1.1331 H 0 0 0 0 0 0 1.5547 -0.9881 -1.0085 H 0 0 0 0 0 0 0.2915 -0.5790 0.1329 H 0 0 0 0 0 0 -0.4684 -0.5645 -2.3546 H 0 0 0 0 0 0 -0.9703 1.7415 -2.8953 H 0 0 0 0 0 0 -0.5163 3.4089 -1.1202 H 0 0 0 0 0 0 0.9883 3.1893 -1.9817 H 0 0 0 0 0 0 1.1165 4.4567 1.0085 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863511 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > -21.3041 > 0.000109137 > 1 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > ZINC03863511-640 $$$$ ZINC03863518 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.2891 8.0069 -2.7496 C 0 0 0 0 0 0 4.1253 7.1358 -2.3247 C 0 0 0 0 0 0 3.5691 6.2056 -3.2254 C 0 0 0 0 0 0 2.4844 5.4000 -2.8284 C 0 0 0 0 0 0 1.9468 5.5112 -1.5246 C 0 0 0 0 0 0 2.5028 6.4476 -0.6262 C 0 0 0 0 0 0 3.5866 7.2532 -1.0270 C 0 0 0 0 0 0 1.8023 6.6330 1.2596 Br 0 0 0 0 0 0 0.8312 4.7402 -1.1146 N 0 0 0 0 0 0 0.5839 3.4502 -1.3849 C 0 0 0 0 0 0 1.3222 2.7298 -2.0624 O 0 0 0 0 0 0 -0.7292 2.9134 -0.8098 C 0 0 1 0 0 0 -1.5251 3.4703 -1.3097 H 0 0 0 0 0 0 -1.0086 1.3900 -0.9735 C 0 0 1 0 0 0 -0.6627 0.9243 -1.8967 H 0 0 0 0 0 0 -0.3969 0.8295 0.3194 C 0 0 0 0 0 0 -1.2735 1.7017 1.2321 C 0 0 1 0 0 0 -1.1735 1.5158 2.3014 H 0 0 0 0 0 0 -0.7897 3.0954 0.7442 C 0 0 2 0 0 0 0.2003 3.2805 1.1641 H 0 0 0 0 0 0 -1.6439 4.3106 1.1230 C 0 0 0 0 0 0 -1.3817 5.3575 0.4855 O 0 0 0 0 0 0 -2.6374 1.3862 0.6499 C 0 0 0 0 0 0 -2.4772 1.1847 -0.6596 C 0 0 0 0 0 0 4.9221 8.9284 -3.2021 H 0 0 0 0 0 0 5.9127 8.2676 -1.8940 H 0 0 0 0 0 0 5.9153 7.4904 -3.4776 H 0 0 0 0 0 0 3.9653 6.1043 -4.2252 H 0 0 0 0 0 0 2.0614 4.6972 -3.5313 H 0 0 0 0 0 0 3.9986 7.9593 -0.3223 H 0 0 0 0 0 0 0.1568 5.1673 -0.4621 H 0 0 0 0 0 0 -0.5775 -0.2391 0.4490 H 0 0 0 0 0 0 0.6740 1.0184 0.4177 H 0 0 0 0 0 0 -3.5573 1.4087 1.2157 H 0 0 0 0 0 0 -3.2452 1.0003 -1.3950 H 0 0 0 0 0 0 -2.4915 4.1958 2.0332 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863518 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 33.3065 > 0.00011064 > 1 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC03863518-641 $$$$ ZINC03863570 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.7992 1.4852 3.1121 C 0 0 0 0 0 0 4.6078 1.5017 2.0417 C 0 0 0 0 0 0 5.3441 0.2881 1.5096 C 0 0 0 0 0 0 4.9341 -0.0810 0.0641 C 0 0 1 0 0 0 4.9920 0.8076 -0.5610 H 0 0 0 0 0 0 5.8150 -1.1652 -0.5648 C 0 0 1 0 0 0 5.8204 -1.0996 -2.0893 C 0 0 0 0 0 0 6.7171 -1.9906 -2.4832 C 0 0 0 0 0 0 7.1954 -2.6377 -1.2103 C 0 0 1 0 0 0 8.1764 -3.1073 -1.2947 H 0 0 0 0 0 0 7.1583 -1.5133 -0.2875 O 0 0 0 0 0 0 6.0215 -3.5352 -0.6985 C 0 0 2 0 0 0 5.4729 -4.0179 -1.5072 H 0 0 0 0 0 0 5.2082 -2.4316 0.0052 C 0 0 2 0 0 0 5.3766 -2.4662 1.0822 H 0 0 0 0 0 0 3.7490 -2.0934 -0.1912 C 0 0 0 0 0 0 2.8768 -2.9077 -0.5031 O 0 0 0 0 0 0 3.6049 -0.7519 0.0010 N 0 0 0 0 0 0 2.3601 -0.0369 0.0140 C 0 0 0 0 0 0 1.1787 -0.6431 0.5091 C 0 0 0 0 0 0 -0.0382 0.0643 0.5418 C 0 0 0 0 0 0 -0.0944 1.3928 0.0838 C 0 0 0 0 0 0 1.0701 2.0114 -0.4057 C 0 0 0 0 0 0 2.2875 1.3038 -0.4388 C 0 0 0 0 0 0 6.5099 -4.6121 0.2809 C 0 0 0 0 0 0 5.8473 -4.8124 1.3236 O 0 0 0 0 0 0 3.6253 0.5743 3.6674 H 0 0 0 0 0 0 3.2963 2.3803 3.4461 H 0 0 0 0 0 0 4.7581 2.4270 1.5048 H 0 0 0 0 0 0 5.1984 -0.5524 2.1889 H 0 0 0 0 0 0 6.4119 0.5096 1.5319 H 0 0 0 0 0 0 5.2107 -0.4476 -2.6961 H 0 0 0 0 0 0 7.0129 -2.2742 -3.4816 H 0 0 0 0 0 0 1.1944 -1.6595 0.8775 H 0 0 0 0 0 0 -0.9269 -0.4183 0.9211 H 0 0 0 0 0 0 -1.0284 1.9346 0.1085 H 0 0 0 0 0 0 1.0311 3.0312 -0.7587 H 0 0 0 0 0 0 3.1547 1.8125 -0.8269 H 0 0 0 0 0 0 7.5191 -5.2684 -0.0580 O 0 5 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03863570 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > 84.8808 > 6.75016e-05 > 1 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > ZINC03863570-642 $$$$ ZINC03863571 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.4590 0.6028 -1.6672 C 0 0 0 0 0 0 0.2931 0.1851 -1.1510 C 0 0 0 0 0 0 0.1101 -0.2821 0.2805 C 0 0 0 0 0 0 -0.6206 0.7385 1.1930 C 0 0 2 0 0 0 -0.4434 1.7577 0.8444 H 0 0 0 0 0 0 -0.1957 0.6341 2.6693 C 0 0 1 0 0 0 -0.0347 -0.7942 3.1903 C 0 0 0 0 0 0 0.4499 -0.6756 4.4170 C 0 0 0 0 0 0 0.5095 0.8089 4.6651 C 0 0 1 0 0 0 1.2168 1.1000 5.4430 H 0 0 0 0 0 0 0.8493 1.3103 3.3428 O 0 0 0 0 0 0 -0.9661 1.2925 4.8339 C 0 0 2 0 0 0 -1.5904 0.5732 5.3637 H 0 0 0 0 0 0 -1.3158 1.4073 3.3378 C 0 0 2 0 0 0 -1.2713 2.4479 3.0080 H 0 0 0 0 0 0 -2.4887 0.7834 2.6190 C 0 0 0 0 0 0 -3.5882 0.5427 3.1227 O 0 0 0 0 0 0 -2.0849 0.5218 1.3490 N 0 0 0 0 0 0 -2.9625 0.2140 0.2715 C 0 0 0 0 0 0 -3.8985 -0.8394 0.3800 C 0 0 0 0 0 0 -4.7598 -1.1377 -0.6936 C 0 0 0 0 0 0 -4.6953 -0.3827 -1.8805 C 0 0 0 0 0 0 -3.7729 0.6756 -1.9905 C 0 0 0 0 0 0 -2.9119 0.9747 -0.9169 C 0 0 0 0 0 0 -1.0434 2.6449 5.5564 C 0 0 0 0 0 0 -1.8004 3.5263 5.0913 O 0 0 0 0 0 0 2.3584 0.6352 -1.0686 H 0 0 0 0 0 0 1.5299 0.9216 -2.6967 H 0 0 0 0 0 0 -0.5824 0.1680 -1.7820 H 0 0 0 0 0 0 -0.3949 -1.2486 0.2847 H 0 0 0 0 0 0 1.1070 -0.4591 0.6878 H 0 0 0 0 0 0 -0.2710 -1.6981 2.6506 H 0 0 0 0 0 0 0.6868 -1.4419 5.1390 H 0 0 0 0 0 0 -3.9614 -1.4170 1.2919 H 0 0 0 0 0 0 -5.4744 -1.9420 -0.5999 H 0 0 0 0 0 0 -5.3602 -0.6086 -2.7011 H 0 0 0 0 0 0 -3.7304 1.2648 -2.8946 H 0 0 0 0 0 0 -2.2178 1.7985 -1.0031 H 0 0 0 0 0 0 -0.3788 2.7604 6.6094 O 0 5 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03863571 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > 87.2802 > 7.12987e-05 > 1 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_S_25_9_14_13 > 14_S_16_6_12_15 > ZINC03863571-643 $$$$ ZINC03863573 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.9527 2.3452 -5.9813 C 0 0 0 0 0 0 1.6496 2.3342 -4.8347 C 0 0 0 0 0 0 1.1135 2.8242 -3.5028 C 0 0 0 0 0 0 0.7119 1.6916 -2.5186 C 0 0 2 0 0 0 0.4131 0.8006 -3.0731 H 0 0 0 0 0 0 -0.4332 2.0869 -1.5703 C 0 0 1 0 0 0 -0.3955 3.5321 -1.0909 C 0 0 0 0 0 0 -1.5397 3.7336 -0.4544 C 0 0 0 0 0 0 -2.2053 2.3808 -0.4252 C 0 0 1 0 0 0 -3.2818 2.4148 -0.2576 H 0 0 0 0 0 0 -1.8280 1.8691 -1.7340 O 0 0 0 0 0 0 -1.4059 1.4125 0.5178 C 0 0 1 0 0 0 -2.0055 0.5324 0.7470 H 0 0 0 0 0 0 -0.3077 1.0272 -0.4904 C 0 0 2 0 0 0 -0.5861 0.0525 -0.8942 H 0 0 0 0 0 0 1.1981 0.9406 -0.3354 C 0 0 0 0 0 0 1.7855 0.3990 0.6039 O 0 0 0 0 0 0 1.7474 1.3066 -1.5219 N 0 0 0 0 0 0 3.1313 1.1731 -1.8247 C 0 0 0 0 0 0 3.5468 0.4184 -2.9432 C 0 0 0 0 0 0 4.9169 0.2888 -3.2434 C 0 0 0 0 0 0 5.8799 0.9064 -2.4219 C 0 0 0 0 0 0 5.4720 1.6482 -1.2964 C 0 0 0 0 0 0 4.1024 1.7789 -0.9965 C 0 0 0 0 0 0 -0.9409 2.0368 1.8496 C 0 0 0 0 0 0 0.1144 2.7082 1.8808 O 0 0 0 0 0 0 -0.0637 2.7110 -6.0162 H 0 0 0 0 0 0 1.3896 1.9869 -6.9017 H 0 0 0 0 0 0 2.6629 1.9627 -4.8413 H 0 0 0 0 0 0 0.2294 3.4245 -3.7228 H 0 0 0 0 0 0 1.8341 3.5044 -3.0469 H 0 0 0 0 0 0 0.4181 4.2275 -1.2247 H 0 0 0 0 0 0 -1.8671 4.6087 0.0860 H 0 0 0 0 0 0 2.8138 -0.0708 -3.5679 H 0 0 0 0 0 0 5.2285 -0.2912 -4.0992 H 0 0 0 0 0 0 6.9311 0.8032 -2.6470 H 0 0 0 0 0 0 6.2058 2.1128 -0.6543 H 0 0 0 0 0 0 3.7930 2.3390 -0.1234 H 0 0 0 0 0 0 -1.7054 1.8614 2.8231 O 0 5 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03863573 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_25_9_14_13 > 14_S_16_6_12_15 > 92.5677 > 0.00014404 > 1 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_25_9_14_13 > 14_S_16_6_12_15 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_25_9_14_13 > 14_S_16_6_12_15 > ZINC03863573-644 $$$$ ZINC03863588 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.1363 3.2491 1.3374 C 0 0 0 0 0 0 1.2204 2.2095 0.2039 C 0 0 1 0 0 0 1.3217 2.7504 -0.7380 H 0 0 0 0 0 0 2.4968 1.3590 0.3650 C 0 0 0 0 0 0 2.4314 0.0193 -0.3806 C 0 0 1 0 0 0 2.4250 0.1532 -1.4627 H 0 0 0 0 0 0 3.5395 -0.9093 0.0232 C 0 0 0 0 0 0 4.9238 -0.7634 -0.1692 C 0 0 0 0 0 0 5.7612 -1.7881 0.3194 C 0 0 0 0 0 0 5.2032 -2.9280 0.9471 C 0 0 0 0 0 0 3.8025 -3.0751 1.1072 C 0 0 0 0 0 0 2.9840 -2.0077 0.6603 C 0 0 0 0 0 0 1.5104 -1.7894 0.7961 C 0 0 0 0 0 0 0.7428 -2.3413 1.5836 O 0 0 0 0 0 0 1.2201 -0.6942 0.0433 N 0 0 0 0 0 0 -0.0415 -0.0350 -0.0528 C 0 0 0 0 0 0 -0.0672 1.3862 0.0527 C 0 0 0 0 0 0 -1.3024 2.0664 -0.0380 C 0 0 0 0 0 0 -2.5006 1.3591 -0.2317 C 0 0 0 0 0 0 -2.4688 -0.0360 -0.3856 C 0 0 0 0 0 0 -1.2501 -0.7364 -0.3246 C 0 0 0 0 0 0 -1.3005 -2.4196 -0.7173 Cl 0 0 0 0 0 0 3.2669 -4.3566 1.6796 C 0 0 0 0 0 0 2.2256 -4.8465 1.1947 O 0 0 0 0 0 0 0.9362 2.7665 2.2951 H 0 0 0 0 0 0 2.0736 3.7975 1.4340 H 0 0 0 0 0 0 0.3540 3.9874 1.1678 H 0 0 0 0 0 0 2.6207 1.1292 1.4254 H 0 0 0 0 0 0 3.3827 1.9260 0.0781 H 0 0 0 0 0 0 5.3346 0.1037 -0.6635 H 0 0 0 0 0 0 6.8319 -1.7176 0.2027 H 0 0 0 0 0 0 5.8435 -3.7267 1.2951 H 0 0 0 0 0 0 -1.3436 3.1427 0.0304 H 0 0 0 0 0 0 -3.4402 1.8877 -0.2948 H 0 0 0 0 0 0 -3.3813 -0.5787 -0.5829 H 0 0 0 0 0 0 3.9532 -4.9387 2.5500 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863588 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 40.6396 > 0.000127076 > 1 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > ZINC03863588-645 $$$$ ZINC03863589 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1384 -0.6409 -1.2779 C 0 0 0 0 0 0 -0.0334 0.0505 0.0861 C 0 0 2 0 0 0 -1.0438 -0.1642 0.4379 H 0 0 0 0 0 0 0.0866 1.5783 -0.0621 C 0 0 0 0 0 0 1.5443 2.0580 0.0091 C 0 0 1 0 0 0 2.1344 1.6938 -0.8322 H 0 0 0 0 0 0 1.6510 3.5520 0.0983 C 0 0 0 0 0 0 1.2739 4.5200 -0.8480 C 0 0 0 0 0 0 1.4817 5.8744 -0.5126 C 0 0 0 0 0 0 2.0814 6.2204 0.7226 C 0 0 0 0 0 0 2.4841 5.2305 1.6539 C 0 0 0 0 0 0 2.2127 3.8798 1.3211 C 0 0 0 0 0 0 2.3791 2.6286 2.1231 C 0 0 0 0 0 0 2.4946 2.5398 3.3449 O 0 0 0 0 0 0 2.1377 1.5937 1.2720 N 0 0 0 0 0 0 2.0336 0.2137 1.6300 C 0 0 0 0 0 0 0.9392 -0.5368 1.1115 C 0 0 0 0 0 0 0.7503 -1.8745 1.5194 C 0 0 0 0 0 0 1.6606 -2.4907 2.3940 C 0 0 0 0 0 0 2.7907 -1.7818 2.8343 C 0 0 0 0 0 0 2.9976 -0.4450 2.4447 C 0 0 0 0 0 0 4.5023 0.2758 2.8992 Cl 0 0 0 0 0 0 3.2168 5.6545 2.8949 C 0 0 0 0 0 0 4.1675 4.9556 3.3036 O 0 0 0 0 0 0 1.1458 -0.4964 -1.6696 H 0 0 0 0 0 0 -0.0354 -1.7146 -1.2072 H 0 0 0 0 0 0 -0.5646 -0.2477 -2.0125 H 0 0 0 0 0 0 -0.4043 1.9337 -0.9683 H 0 0 0 0 0 0 -0.4547 2.0388 0.7668 H 0 0 0 0 0 0 0.8341 4.2410 -1.7933 H 0 0 0 0 0 0 1.2012 6.6550 -1.2032 H 0 0 0 0 0 0 2.2682 7.2570 0.9664 H 0 0 0 0 0 0 -0.0933 -2.4392 1.1498 H 0 0 0 0 0 0 1.5133 -3.5160 2.6995 H 0 0 0 0 0 0 3.5215 -2.2676 3.4634 H 0 0 0 0 0 0 2.9113 6.7561 3.4055 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863589 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > 40.5877 > 8.73325e-05 > 1 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > 2_R_17_4_1_3 > 5_S_15_7_4_6 > ZINC03863589-646 $$$$ ZINC03863591 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.9709 5.8289 1.3046 C 0 0 0 0 0 0 0.0114 5.3453 0.2008 C 0 0 2 0 0 0 0.3900 5.7118 -0.7544 H 0 0 0 0 0 0 -1.3797 5.9811 0.3984 C 0 0 0 0 0 0 -2.5037 5.2141 -0.3110 C 0 0 2 0 0 0 -2.4178 5.2736 -1.3964 H 0 0 0 0 0 0 -3.8653 5.6671 0.1296 C 0 0 0 0 0 0 -4.4778 6.9187 -0.0520 C 0 0 0 0 0 0 -5.7756 7.0914 0.4731 C 0 0 0 0 0 0 -6.4306 6.0192 1.1257 C 0 0 0 0 0 0 -5.8113 4.7528 1.2750 C 0 0 0 0 0 0 -4.4861 4.6189 0.7905 C 0 0 0 0 0 0 -3.5190 3.4835 0.9047 C 0 0 0 0 0 0 -3.5596 2.5445 1.6988 O 0 0 0 0 0 0 -2.4577 3.8111 0.1194 N 0 0 0 0 0 0 -1.2349 3.0872 -0.0080 C 0 0 0 0 0 0 -0.0120 3.8163 0.0585 C 0 0 0 0 0 0 1.2148 3.1259 -0.0638 C 0 0 0 0 0 0 1.2414 1.7340 -0.2507 C 0 0 0 0 0 0 0.0360 1.0235 -0.3663 C 0 0 0 0 0 0 -1.2001 1.6890 -0.2733 C 0 0 0 0 0 0 -2.6135 0.7554 -0.6205 Cl 0 0 0 0 0 0 -6.5999 3.6245 1.8763 C 0 0 0 0 0 0 -6.4800 2.4789 1.3940 O 0 0 0 0 0 0 2.0056 5.5534 1.1066 H 0 0 0 0 0 0 0.9443 6.9150 1.3961 H 0 0 0 0 0 0 0.6943 5.4094 2.2728 H 0 0 0 0 0 0 -1.6097 5.9707 1.4660 H 0 0 0 0 0 0 -1.3743 7.0312 0.1056 H 0 0 0 0 0 0 -3.9728 7.7227 -0.5654 H 0 0 0 0 0 0 -6.2843 8.0373 0.3658 H 0 0 0 0 0 0 -7.4365 6.1431 1.5021 H 0 0 0 0 0 0 2.1521 3.6597 -0.0251 H 0 0 0 0 0 0 2.1843 1.2147 -0.3382 H 0 0 0 0 0 0 0.0515 -0.0390 -0.5584 H 0 0 0 0 0 0 -7.4314 3.9047 2.7695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863591 > 2_R_17_4_1_3 > 5_R_15_7_4_6 > 40.6396 > 0.000100719 > 1 > 2_R_17_4_1_3 > 5_R_15_7_4_6 > 2_R_17_4_1_3 > 5_R_15_7_4_6 > ZINC03863591-647 $$$$ ZINC03863694 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2044 5.4029 -1.1585 C 0 0 0 0 0 0 0.4789 5.4193 -0.6020 S 0 0 0 0 0 0 0.1325 3.8128 0.0750 C 0 0 0 0 0 0 -1.1351 3.4304 0.5808 C 0 0 0 0 0 0 -1.2731 2.1000 1.0344 C 0 0 0 0 0 0 -0.1700 1.2299 0.9743 C 0 0 0 0 0 0 1.0372 1.7173 0.4562 C 0 0 0 0 0 0 1.1959 2.9783 0.0167 N 0 0 0 0 0 0 -2.3112 4.3651 0.6755 C 0 0 0 0 0 0 -2.1751 5.5205 1.0804 O 0 0 0 0 0 0 -3.4757 3.8204 0.2914 N 0 0 0 0 0 0 -4.8109 4.2993 0.3379 C 0 0 0 0 0 0 -5.1133 5.6791 0.4520 C 0 0 0 0 0 0 -6.4488 6.1194 0.4851 C 0 0 0 0 0 0 -7.4971 5.1878 0.3983 C 0 0 0 0 0 0 -7.2060 3.8165 0.2730 C 0 0 0 0 0 0 -5.8724 3.3466 0.2357 C 0 0 0 0 0 0 -5.6372 1.8512 0.0930 C 0 0 0 0 0 0 -4.4620 1.4108 0.0251 O 0 0 0 0 0 0 2.8683 5.1929 -0.3200 H 0 0 0 0 0 0 2.3479 4.6335 -1.9171 H 0 0 0 0 0 0 2.4723 6.3689 -1.5842 H 0 0 0 0 0 0 -2.2136 1.7416 1.4307 H 0 0 0 0 0 0 -0.2620 0.2076 1.3098 H 0 0 0 0 0 0 1.9030 1.0751 0.3915 H 0 0 0 0 0 0 -3.4775 2.8170 0.0667 H 0 0 0 0 0 0 -4.3302 6.4189 0.5090 H 0 0 0 0 0 0 -6.6651 7.1729 0.5750 H 0 0 0 0 0 0 -8.5246 5.5180 0.4230 H 0 0 0 0 0 0 -8.0141 3.1021 0.2013 H 0 0 0 0 0 0 -6.6255 1.0864 0.0461 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863694 > -17.508 > 6.94167e-05 > 1 > ZINC03863694-648 $$$$ ZINC03863746 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.0526 4.5918 3.5362 C 0 0 0 0 0 0 -5.3050 4.2204 2.2753 C 0 0 0 0 0 0 -5.6656 4.7375 1.0244 C 0 0 0 0 0 0 -4.8934 4.3128 -0.0652 C 0 0 0 0 0 0 -3.8715 3.4588 0.0800 N 0 0 0 0 0 0 -3.6169 3.0446 1.3145 C 0 0 0 0 0 0 -4.2844 3.3658 2.4156 N 0 0 0 0 0 0 -2.2734 1.9026 1.5445 S 0 0 0 0 0 0 -1.3232 2.1502 0.0135 C 0 0 0 0 0 0 -0.0079 1.3938 0.0624 C 0 0 0 0 0 0 0.0102 -0.0061 0.2394 C 0 0 0 0 0 0 1.2363 -0.6991 0.2637 C 0 0 0 0 0 0 2.4469 0.0046 0.1036 C 0 0 0 0 0 0 2.4449 1.4048 -0.0792 C 0 0 0 0 0 0 1.2103 2.0907 -0.0937 C 0 0 0 0 0 0 3.7379 2.1552 -0.2619 C 0 0 0 0 0 0 3.6946 3.3946 -0.4347 O 0 0 0 0 0 0 -6.7842 3.8211 3.7773 H 0 0 0 0 0 0 -5.3622 4.6840 4.3753 H 0 0 0 0 0 0 -6.5726 5.5420 3.4179 H 0 0 0 0 0 0 -6.4873 5.4257 0.8961 H 0 0 0 0 0 0 -5.1024 4.6606 -1.0660 H 0 0 0 0 0 0 -1.1380 3.2163 -0.1226 H 0 0 0 0 0 0 -1.9069 1.8094 -0.8416 H 0 0 0 0 0 0 -0.9156 -0.5480 0.3610 H 0 0 0 0 0 0 1.2542 -1.7690 0.4031 H 0 0 0 0 0 0 3.3926 -0.5184 0.1170 H 0 0 0 0 0 0 1.2206 3.1624 -0.2343 H 0 0 0 0 0 0 4.8135 1.5149 -0.2414 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863746 > -99.5293 > 0.0001396 > 1 > ZINC03863746-649 $$$$ ZINC03863754 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.5446 2.1641 3.3158 C 0 0 0 0 0 0 1.9144 1.6658 2.8986 C 0 0 0 0 0 0 2.4595 0.5577 3.4265 C 0 0 0 0 0 0 2.6444 2.4988 1.8588 C 0 0 0 0 0 0 2.6202 1.8740 0.4386 C 0 0 1 0 0 0 2.9808 0.8460 0.4769 H 0 0 0 0 0 0 1.2449 1.8986 -0.2372 C 0 0 1 0 0 0 0.1996 0.8392 0.0036 C 0 0 0 0 0 0 -0.9379 1.4094 -0.3951 C 0 0 0 0 0 0 -0.5781 2.8228 -0.8330 C 0 0 1 0 0 0 -1.3845 3.5526 -0.7501 H 0 0 0 0 0 0 0.5112 3.0823 0.0377 O 0 0 0 0 0 0 0.2033 2.8161 -2.1735 C 0 0 2 0 0 0 -0.3472 2.2612 -2.9325 H 0 0 0 0 0 0 1.4801 2.0370 -1.7383 C 0 0 1 0 0 0 1.5327 1.0673 -2.2313 H 0 0 0 0 0 0 2.8794 2.6454 -1.7674 C 0 0 0 0 0 0 3.4622 2.9258 -2.8188 O 0 0 0 0 0 0 3.4575 2.5890 -0.5435 N 0 0 0 0 0 0 4.7948 3.0118 -0.2703 C 0 0 0 0 0 0 5.6592 2.2044 0.5054 C 0 0 0 0 0 0 6.9740 2.6297 0.7798 C 0 0 0 0 0 0 7.4361 3.8626 0.2832 C 0 0 0 0 0 0 6.5835 4.6726 -0.4888 C 0 0 0 0 0 0 5.2686 4.2501 -0.7641 C 0 0 0 0 0 0 8.7007 4.2668 0.5506 F 0 0 0 0 0 0 0.4395 4.2433 -2.7031 C 0 0 0 0 0 0 1.0893 5.0580 -2.0110 O 0 0 0 0 0 0 -0.1201 2.2328 2.4552 H 0 0 0 0 0 0 0.0806 1.5046 4.0490 H 0 0 0 0 0 0 0.6245 3.1591 3.7542 H 0 0 0 0 0 0 3.4391 0.2193 3.1228 H 0 0 0 0 0 0 1.9361 -0.0267 4.1687 H 0 0 0 0 0 0 3.6679 2.6145 2.2098 H 0 0 0 0 0 0 2.2349 3.5103 1.8356 H 0 0 0 0 0 0 0.3741 -0.1535 0.3881 H 0 0 0 0 0 0 -1.9321 0.9907 -0.4198 H 0 0 0 0 0 0 5.3215 1.2537 0.8887 H 0 0 0 0 0 0 7.6329 2.0119 1.3702 H 0 0 0 0 0 0 6.9350 5.6188 -0.8714 H 0 0 0 0 0 0 4.6170 4.8811 -1.3564 H 0 0 0 0 0 0 -0.0874 4.5026 -3.8071 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03863754 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_R_17_7_13_16 > 63.0358 > 0.000108077 > 1 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_R_17_7_13_16 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_S_27_10_15_14 > 15_R_17_7_13_16 > ZINC03863754-650 $$$$ ZINC03863766 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.9474 -2.0728 -4.1699 C 0 0 0 0 0 0 3.1089 -2.5854 -3.0522 C 0 0 0 0 0 0 2.6786 -1.7924 -2.0701 N 0 0 0 0 0 0 2.7116 -0.7755 -1.9143 H 0 0 0 0 0 0 1.9084 -2.5815 -1.3275 C 0 0 0 0 0 0 1.9032 -3.8458 -1.7717 N 0 0 0 0 0 0 2.6993 -3.8494 -2.9113 N 0 0 0 0 0 0 1.0800 -2.0052 0.1223 S 0 0 0 0 0 0 -0.0416 -0.7277 -0.4420 C 0 0 0 0 0 0 -1.3316 -0.7825 -0.0424 C 0 0 0 0 0 0 -2.4403 0.1704 -0.2754 C 0 0 0 0 0 0 -2.1960 1.5605 -0.2176 C 0 0 0 0 0 0 -3.2330 2.4912 -0.4053 C 0 0 0 0 0 0 -4.5414 2.0434 -0.6527 C 0 0 0 0 0 0 -4.8100 0.6625 -0.7258 C 0 0 0 0 0 0 -3.7625 -0.2820 -0.5457 C 0 0 0 0 0 0 -4.0703 -1.6607 -0.6526 C 0 0 0 0 0 0 -5.3859 -2.0893 -0.9148 C 0 0 0 0 0 0 -6.4159 -1.1459 -1.0783 C 0 0 0 0 0 0 -6.1268 0.2280 -0.9864 C 0 0 0 0 0 0 0.6835 0.3489 -1.3390 C 0 0 0 0 0 0 1.9063 0.5398 -1.1308 O 0 0 0 0 0 0 4.0810 -2.8462 -4.9261 H 0 0 0 0 0 0 3.4641 -1.2112 -4.6311 H 0 0 0 0 0 0 4.9250 -1.7724 -3.7942 H 0 0 0 0 0 0 -1.5928 -1.6230 0.5797 H 0 0 0 0 0 0 -1.1951 1.9204 -0.0304 H 0 0 0 0 0 0 -3.0142 3.5474 -0.3651 H 0 0 0 0 0 0 -5.3311 2.7644 -0.7986 H 0 0 0 0 0 0 -3.2987 -2.4085 -0.5513 H 0 0 0 0 0 0 -5.5979 -3.1449 -0.9972 H 0 0 0 0 0 0 -7.4237 -1.4748 -1.2833 H 0 0 0 0 0 0 -6.9185 0.9490 -1.1231 H 0 0 0 0 0 0 0.0053 0.8887 -2.2338 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863766 > -25.5951 > 8.25154e-05 > 1 > ZINC03863766-651 $$$$ ZINC03863789 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.0710 -1.5207 -0.6976 C 0 0 0 0 0 0 -5.6586 -2.0127 -0.4630 C 0 0 0 0 0 0 -5.3508 -3.3804 -0.6130 C 0 0 0 0 0 0 -4.0379 -3.8383 -0.3859 C 0 0 0 0 0 0 -3.0166 -2.9361 -0.0171 C 0 0 0 0 0 0 -3.3362 -1.5685 0.1510 C 0 0 0 0 0 0 -4.6487 -1.1088 -0.0750 C 0 0 0 0 0 0 -1.6202 -3.4403 0.2265 C 0 0 0 0 0 0 -1.4386 -4.5880 0.6358 O 0 0 0 0 0 0 -0.6626 -2.5979 -0.1978 N 0 0 0 0 0 0 0.7241 -2.6843 -0.0123 C 0 0 0 0 0 0 1.5657 -2.2236 -0.9610 C 0 0 0 0 0 0 1.3140 -1.6183 -2.2344 C 0 0 0 0 0 0 2.1494 -1.2386 -3.2476 C 0 0 0 0 0 0 1.3269 -0.7004 -4.2767 C 0 0 0 0 0 0 0.0416 -0.7909 -3.8223 C 0 0 0 0 0 0 0.0212 -1.3454 -2.5811 O 0 0 0 0 0 0 -1.2856 -0.4223 -4.3880 C 0 0 0 0 0 0 1.2397 -3.2533 1.3562 C 0 0 0 0 0 0 2.3864 -3.7526 1.3337 O 0 0 0 0 0 0 -7.6416 -1.5679 0.2301 H 0 0 0 0 0 0 -7.0695 -0.4891 -1.0502 H 0 0 0 0 0 0 -7.5760 -2.1326 -1.4453 H 0 0 0 0 0 0 -6.1169 -4.0873 -0.8954 H 0 0 0 0 0 0 -3.8037 -4.8884 -0.4932 H 0 0 0 0 0 0 -2.5745 -0.8708 0.4709 H 0 0 0 0 0 0 -4.8742 -0.0615 0.0624 H 0 0 0 0 0 0 -0.9658 -1.8266 -0.7631 H 0 0 0 0 0 0 2.6164 -2.3164 -0.7215 H 0 0 0 0 0 0 3.2240 -1.3430 -3.2406 H 0 0 0 0 0 0 1.6387 -0.3018 -5.2301 H 0 0 0 0 0 0 -1.9775 -1.2622 -4.3206 H 0 0 0 0 0 0 -1.7171 0.4147 -3.8394 H 0 0 0 0 0 0 -1.1987 -0.1366 -5.4358 H 0 0 0 0 0 0 0.5466 -2.9720 2.3589 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863789 > -18.2818 > 8.88557e-05 > 1 > ZINC03863789-652 $$$$ ZINC03863790 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.1208 2.4593 2.8476 C 0 0 0 0 0 0 2.7327 3.6204 2.0886 C 0 0 0 0 0 0 4.0568 3.7229 1.8896 C 0 0 0 0 0 0 1.7618 4.6694 1.5759 C 0 0 0 0 0 0 1.5081 4.5858 0.0502 C 0 0 1 0 0 0 2.4525 4.6535 -0.4908 H 0 0 0 0 0 0 0.7528 3.3382 -0.4161 C 0 0 1 0 0 0 1.4359 2.0076 -0.5913 C 0 0 0 0 0 0 0.4403 1.1241 -0.5651 C 0 0 0 0 0 0 -0.8420 1.9240 -0.3762 C 0 0 1 0 0 0 -1.6645 1.3753 0.0830 H 0 0 0 0 0 0 -0.3573 3.0019 0.4156 O 0 0 0 0 0 0 -1.2085 2.7635 -1.6327 C 0 0 1 0 0 0 -2.1456 3.2984 -1.4803 H 0 0 0 0 0 0 -0.0035 3.7395 -1.6766 C 0 0 1 0 0 0 0.6298 3.6527 -2.5596 H 0 0 0 0 0 0 -0.2417 5.2141 -1.3828 C 0 0 0 0 0 0 -1.0719 5.9029 -1.9799 O 0 0 0 0 0 0 0.6307 5.6550 -0.4483 N 0 0 0 0 0 0 0.8065 7.0213 -0.0943 C 0 0 0 0 0 0 2.0827 7.6153 -0.2242 C 0 0 0 0 0 0 2.2761 8.9675 0.1192 C 0 0 0 0 0 0 1.1968 9.7321 0.6017 C 0 0 0 0 0 0 -0.0728 9.1399 0.7479 C 0 0 0 0 0 0 -0.2714 7.7883 0.4075 C 0 0 0 0 0 0 -1.4890 7.2327 0.6109 F 0 0 0 0 0 0 -1.3307 1.8870 -2.8890 C 0 0 0 0 0 0 -0.7714 2.2694 -3.9411 O 0 0 0 0 0 0 1.3774 1.9486 2.2353 H 0 0 0 0 0 0 2.8738 1.7282 3.1417 H 0 0 0 0 0 0 1.6227 2.8178 3.7484 H 0 0 0 0 0 0 4.7398 2.9730 2.2605 H 0 0 0 0 0 0 4.4775 4.5587 1.3501 H 0 0 0 0 0 0 2.1765 5.6444 1.8304 H 0 0 0 0 0 0 0.8187 4.5975 2.1203 H 0 0 0 0 0 0 2.4909 1.8447 -0.7447 H 0 0 0 0 0 0 0.4782 0.0555 -0.7139 H 0 0 0 0 0 0 2.9135 7.0389 -0.6033 H 0 0 0 0 0 0 3.2516 9.4182 0.0068 H 0 0 0 0 0 0 1.3408 10.7699 0.8635 H 0 0 0 0 0 0 -0.9029 9.7154 1.1287 H 0 0 0 0 0 0 -1.9975 0.8345 -2.7794 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 15 1 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03863790 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > 58.7885 > 8.117e-05 > 1 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > 5_S_19_7_4_6 > 7_S_12_5_15_8 > 10_R_12_13_9_11 > 13_R_27_10_15_14 > 15_R_17_7_13_16 > ZINC03863790-653 $$$$ ZINC03863792 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.2108 1.2568 2.7035 C 0 0 0 0 0 0 4.1701 0.7759 2.0065 C 0 0 0 0 0 0 2.9239 1.5721 1.6704 C 0 0 0 0 0 0 2.6228 1.6421 0.1547 C 0 0 1 0 0 0 2.8145 0.6807 -0.3220 H 0 0 0 0 0 0 1.1756 2.0414 -0.1344 C 0 0 1 0 0 0 0.0450 1.0537 -0.0235 C 0 0 0 0 0 0 -1.0395 1.8133 0.1139 C 0 0 0 0 0 0 -0.5604 3.2583 0.0896 C 0 0 1 0 0 0 -1.2106 3.9686 0.6007 H 0 0 0 0 0 0 0.7186 3.1121 0.6938 O 0 0 0 0 0 0 -0.0536 3.6955 -1.3142 C 0 0 1 0 0 0 0.2485 4.7424 -1.3053 H 0 0 0 0 0 0 1.1713 2.7567 -1.4794 C 0 0 1 0 0 0 1.1093 2.0494 -2.3068 H 0 0 0 0 0 0 2.5648 3.3672 -1.4398 C 0 0 0 0 0 0 2.9109 4.3317 -2.1266 O 0 0 0 0 0 0 3.3530 2.6948 -0.5728 N 0 0 0 0 0 0 4.7272 2.9918 -0.3600 C 0 0 0 0 0 0 5.0832 4.2408 0.1976 C 0 0 0 0 0 0 6.4341 4.5566 0.4364 C 0 0 0 0 0 0 7.4399 3.6260 0.1155 C 0 0 0 0 0 0 7.0920 2.3837 -0.4493 C 0 0 0 0 0 0 5.7418 2.0613 -0.6915 C 0 0 0 0 0 0 5.3763 0.5309 -1.4083 Cl 0 0 0 0 0 0 -1.1259 3.4984 -2.3960 C 0 0 0 0 0 0 -0.7897 2.9699 -3.4790 O 0 0 0 0 0 0 6.0735 0.6418 2.9122 H 0 0 0 0 0 0 5.2163 2.2731 3.0706 H 0 0 0 0 0 0 4.1966 -0.2436 1.6486 H 0 0 0 0 0 0 2.9800 2.5768 2.0922 H 0 0 0 0 0 0 2.0898 1.0819 2.1737 H 0 0 0 0 0 0 0.1221 -0.0196 -0.0982 H 0 0 0 0 0 0 -2.0755 1.5133 0.1626 H 0 0 0 0 0 0 4.3124 4.9594 0.4398 H 0 0 0 0 0 0 6.6944 5.5155 0.8605 H 0 0 0 0 0 0 8.4773 3.8676 0.2937 H 0 0 0 0 0 0 7.8628 1.6728 -0.7056 H 0 0 0 0 0 0 -2.2796 3.8981 -2.1250 O 0 5 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03863792 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > 61.2026 > 8.58482e-05 > 1 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > 4_S_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > ZINC03863792-654 $$$$ ZINC03863808 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.9989 4.7767 0.7234 C 0 0 0 0 0 0 -4.5820 4.9038 0.2151 C 0 0 0 0 0 0 -3.7511 3.9084 0.5526 N 0 0 0 0 0 0 -2.4953 4.0818 0.1191 C 0 0 0 0 0 0 -1.2901 3.2748 0.2467 C 0 0 0 0 0 0 -0.9314 2.0514 0.8574 C 0 0 0 0 0 0 0.3892 1.5576 0.7689 C 0 0 0 0 0 0 1.3781 2.2790 0.0656 C 0 0 0 0 0 0 1.0507 3.5003 -0.5556 C 0 0 0 0 0 0 -0.2672 3.9751 -0.4570 C 0 0 0 0 0 0 -0.7781 5.1362 -0.9983 O 0 0 0 0 0 0 -2.1115 5.2075 -0.6436 C 0 0 0 0 0 0 -3.0748 6.1797 -0.9111 C 0 0 0 0 0 0 -4.3501 5.9779 -0.5312 N 0 0 0 0 0 0 -2.7589 7.6047 -1.8987 S 0 0 0 0 0 0 -3.3965 8.9439 -0.8453 C 0 0 2 0 0 0 -4.4810 8.8388 -0.8595 H 0 0 0 0 0 0 -3.0365 10.3161 -1.4398 C 0 0 0 0 0 0 -3.0151 8.9046 0.6431 C 0 0 0 0 0 0 -2.1342 8.0937 1.0059 O 0 0 0 0 0 0 -6.6860 4.6474 -0.1117 H 0 0 0 0 0 0 -6.1048 3.9271 1.3978 H 0 0 0 0 0 0 -6.2775 5.6805 1.2657 H 0 0 0 0 0 0 -1.6878 1.5033 1.3991 H 0 0 0 0 0 0 0.6435 0.6232 1.2474 H 0 0 0 0 0 0 2.3870 1.8988 0.0055 H 0 0 0 0 0 0 1.7921 4.0706 -1.0952 H 0 0 0 0 0 0 -3.4598 11.1246 -0.8425 H 0 0 0 0 0 0 -1.9554 10.4522 -1.4622 H 0 0 0 0 0 0 -3.4167 10.4156 -2.4551 H 0 0 0 0 0 0 -3.6053 9.7082 1.3974 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863808 > 16_R_15_19_18_17 > -88.9489 > 0.000161829 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03863808-655 $$$$ ZINC03863812 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5078 3.6456 4.9664 C 0 0 0 0 0 0 3.2305 3.8619 3.6574 C 0 0 0 0 0 0 4.5594 4.0022 3.7422 N 0 0 0 0 0 0 5.1574 4.1767 2.5564 C 0 0 0 0 0 0 6.5491 4.3669 2.1727 C 0 0 0 0 0 0 7.7981 4.4372 2.8312 C 0 0 0 0 0 0 8.9910 4.6380 2.1015 C 0 0 0 0 0 0 8.9575 4.7725 0.6966 C 0 0 0 0 0 0 7.7280 4.7086 0.0120 C 0 0 0 0 0 0 6.5529 4.5096 0.7543 C 0 0 0 0 0 0 5.2652 4.4245 0.2689 O 0 0 0 0 0 0 4.4268 4.2159 1.3452 C 0 0 0 0 0 0 3.0443 4.0485 1.3864 C 0 0 0 0 0 0 2.4479 3.8974 2.5825 N 0 0 0 0 0 0 2.2905 4.0932 0.2874 N 0 0 0 0 0 0 1.3500 3.0329 -0.0070 C 0 0 1 0 0 0 0.9745 2.5710 0.9072 H 0 0 0 0 0 0 0.1861 3.6234 -0.8416 C 0 0 2 0 0 0 -0.3003 4.4056 -0.2579 H 0 0 0 0 0 0 -0.8765 2.5858 -1.2263 C 0 0 0 0 0 0 0.6763 4.2191 -2.0312 O 0 0 0 0 0 0 2.2392 2.0326 -0.7527 C 0 0 0 0 0 0 2.9978 2.5625 -1.6016 O 0 0 0 0 0 0 1.8297 4.4761 5.1588 H 0 0 0 0 0 0 1.9248 2.7260 4.9201 H 0 0 0 0 0 0 3.2068 3.5679 5.7991 H 0 0 0 0 0 0 7.8233 4.3304 3.9053 H 0 0 0 0 0 0 9.9357 4.6849 2.6232 H 0 0 0 0 0 0 9.8729 4.9213 0.1432 H 0 0 0 0 0 0 7.6782 4.8046 -1.0627 H 0 0 0 0 0 0 2.9194 3.9168 -0.5095 H 0 0 0 0 0 0 -1.2924 2.1121 -0.3372 H 0 0 0 0 0 0 -1.6955 3.0486 -1.7759 H 0 0 0 0 0 0 -0.4552 1.7980 -1.8521 H 0 0 0 0 0 0 1.4854 3.7430 -2.2299 H 0 0 0 0 0 0 2.2263 0.8383 -0.4027 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03863812 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > -128.196 > 0.000115552 > 1 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > ZINC03863812-656 $$$$ ZINC03863859 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -0.1414 6.1941 4.3812 C 0 0 0 0 0 0 -0.2703 4.9781 3.4889 C 0 0 0 0 0 0 0.5385 4.8542 2.3422 C 0 0 0 0 0 0 0.4157 3.7259 1.5111 C 0 0 0 0 0 0 -0.5152 2.7130 1.8198 C 0 0 0 0 0 0 -1.3421 2.8232 2.9772 C 0 0 0 0 0 0 -1.2010 3.9651 3.7994 C 0 0 0 0 0 0 -2.1663 1.6478 3.0106 C 0 0 0 0 0 0 -1.7966 0.8702 1.8787 C 0 0 0 0 0 0 -0.8045 1.5202 1.1432 N 0 0 0 0 0 0 -0.1661 1.0277 -0.0725 C 0 0 0 0 0 0 -0.3955 1.9128 -1.2978 C 0 0 0 0 0 0 -1.5435 1.9416 -1.7922 O 0 0 0 0 0 0 -2.3480 -0.3477 1.5932 N 0 0 0 0 0 0 -3.3066 -0.7489 2.4594 C 0 0 0 0 0 0 -3.9530 -1.9826 2.2374 C 0 0 0 0 0 0 -4.9551 -2.4506 3.1067 C 0 0 0 0 0 0 -5.3246 -1.6796 4.2215 C 0 0 0 0 0 0 -4.6894 -0.4465 4.4574 C 0 0 0 0 0 0 -3.6834 0.0388 3.5953 C 0 0 0 0 0 0 -3.1038 1.2333 3.8729 N 0 0 0 0 0 0 0.6266 6.0253 5.1360 H 0 0 0 0 0 0 0.1337 7.0732 3.7978 H 0 0 0 0 0 0 -1.0836 6.4067 4.8868 H 0 0 0 0 0 0 1.2511 5.6231 2.0832 H 0 0 0 0 0 0 1.0246 3.6404 0.6208 H 0 0 0 0 0 0 -1.8278 4.0476 4.6744 H 0 0 0 0 0 0 -0.5369 0.0300 -0.3021 H 0 0 0 0 0 0 0.9032 0.9358 0.1124 H 0 0 0 0 0 0 -3.6705 -2.5720 1.3776 H 0 0 0 0 0 0 -5.4376 -3.3973 2.9129 H 0 0 0 0 0 0 -6.0940 -2.0288 4.8941 H 0 0 0 0 0 0 -4.9757 0.1458 5.3134 H 0 0 0 0 0 0 0.5991 2.5325 -1.7385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 21 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863859 > 37.5095 > 0.000120993 > 1 > ZINC03863859-657 $$$$ ZINC03863874 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3966 0.0818 -0.2721 C 0 0 0 0 0 0 -0.6069 1.3830 -0.3109 C 0 0 0 0 0 0 0.5883 1.3476 -0.5928 O 0 0 0 0 0 0 -1.3014 2.4923 -0.0080 N 0 0 0 0 0 0 -0.8768 3.8475 0.0319 C 0 0 0 0 0 0 0.3069 4.3257 -0.5829 C 0 0 0 0 0 0 0.6286 5.6969 -0.5308 C 0 0 0 0 0 0 -0.2275 6.5978 0.1298 C 0 0 0 0 0 0 -1.3976 6.1276 0.7505 C 0 0 0 0 0 0 -1.7249 4.7611 0.6939 C 0 0 0 0 0 0 0.1601 8.3145 0.1721 S 0 0 0 0 0 0 -0.5904 8.8472 -1.3470 C 0 0 0 0 0 0 0.2874 8.9772 -2.4455 C 0 0 0 0 0 0 -0.1858 9.3416 -3.7182 C 0 0 0 0 0 0 -1.5573 9.5754 -3.9063 C 0 0 0 0 0 0 -2.4411 9.4517 -2.8182 C 0 0 0 0 0 0 -1.9879 9.1005 -1.5231 C 0 0 0 0 0 0 -3.0327 9.0077 -0.4314 C 0 0 0 0 0 0 -2.7306 9.1883 0.7677 O 0 0 0 0 0 0 -0.7605 -0.7565 -0.5575 H 0 0 0 0 0 0 -1.7757 -0.1048 0.7324 H 0 0 0 0 0 0 -2.2361 0.1233 -0.9661 H 0 0 0 0 0 0 -2.2620 2.3462 0.2562 H 0 0 0 0 0 0 0.9740 3.6658 -1.1151 H 0 0 0 0 0 0 1.5246 6.0624 -1.0083 H 0 0 0 0 0 0 -2.0558 6.8251 1.2512 H 0 0 0 0 0 0 -2.6420 4.4362 1.1618 H 0 0 0 0 0 0 1.3397 8.7849 -2.3038 H 0 0 0 0 0 0 0.5005 9.4338 -4.5459 H 0 0 0 0 0 0 -1.9382 9.8500 -4.8785 H 0 0 0 0 0 0 -3.4963 9.6344 -2.9657 H 0 0 0 0 0 0 -4.2163 8.7742 -0.7719 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863874 > 15.1436 > 6.39923e-05 > 1 > ZINC03863874-658 $$$$ ZINC03863884 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.8254 0.4392 1.1934 C 0 0 0 0 0 0 0.7188 1.2364 0.8110 O 0 0 0 0 0 0 0.0472 0.9446 -0.3057 C 0 0 0 0 0 0 0.3980 0.1349 -1.1674 O 0 0 0 0 0 0 -1.2384 1.7598 -0.4352 C 0 0 0 0 0 0 -2.4935 1.0499 -0.2066 N 0 0 0 0 0 0 -3.0058 0.6636 1.0321 C 0 0 0 0 0 0 -4.2128 0.0641 0.8102 C 0 0 0 0 0 0 -4.4582 0.0756 -0.5881 C 0 0 0 0 0 0 -3.3916 0.6699 -1.1995 C 0 0 0 0 0 0 -3.1598 0.9207 -2.6053 C 0 0 0 0 0 0 -2.1538 0.4246 -3.3942 C 0 0 0 0 0 0 -2.2190 0.8900 -4.7400 C 0 0 0 0 0 0 -3.2778 1.7326 -4.9583 C 0 0 0 0 0 0 -4.2183 1.9701 -3.5100 S 0 0 0 0 0 0 -2.2833 0.8857 2.3312 C 0 0 0 0 0 0 -1.4731 -0.3415 2.7859 C 0 0 0 0 0 0 -0.4871 0.0113 3.8982 C 0 0 0 0 0 0 -0.8143 0.9074 4.7061 O 0 0 0 0 0 0 1.5289 -0.6041 1.3104 H 0 0 0 0 0 0 2.6240 0.4959 0.4536 H 0 0 0 0 0 0 2.2154 0.7841 2.1512 H 0 0 0 0 0 0 -1.1948 2.5992 0.2576 H 0 0 0 0 0 0 -1.2577 2.2017 -1.4298 H 0 0 0 0 0 0 -4.8485 -0.3455 1.5814 H 0 0 0 0 0 0 -5.3220 -0.3201 -1.1001 H 0 0 0 0 0 0 -1.3821 -0.2493 -3.0490 H 0 0 0 0 0 0 -1.4956 0.5915 -5.4848 H 0 0 0 0 0 0 -3.5659 2.2272 -5.8735 H 0 0 0 0 0 0 -1.6322 1.7574 2.2686 H 0 0 0 0 0 0 -3.0050 1.1327 3.1104 H 0 0 0 0 0 0 -2.1337 -1.1347 3.1319 H 0 0 0 0 0 0 -0.9032 -0.7480 1.9521 H 0 0 0 0 0 0 0.5927 -0.6185 3.9104 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863884 > -20.5239 > 8.52877e-05 > 1 > ZINC03863884-659 $$$$ ZINC03863926 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.5993 -3.5998 2.3753 C 0 0 0 0 0 0 3.6407 -4.2893 1.3821 C 0 0 0 0 0 0 2.5487 -5.0633 2.1396 C 0 0 0 0 0 0 3.0105 -3.3350 0.3353 C 0 0 2 0 0 0 2.3098 -3.8831 -0.2959 H 0 0 0 0 0 0 4.0263 -2.6539 -0.5945 C 0 0 0 0 0 0 4.2539 -1.4414 -0.3507 O 0 0 0 0 0 0 2.3611 -2.2124 0.9823 N 0 0 0 0 0 0 1.2113 -1.7174 0.5204 C 0 0 0 0 0 0 1.0268 -0.3539 0.2936 C 0 0 0 0 0 0 -0.2300 0.1008 -0.1710 C 0 0 0 0 0 0 -0.0891 1.5429 -0.3169 C 0 0 0 0 0 0 -0.9068 2.6213 -0.7257 C 0 0 0 0 0 0 -0.4076 3.9429 -0.7414 C 0 0 0 0 0 0 0.9212 4.2116 -0.3476 C 0 0 0 0 0 0 1.7596 3.1582 0.0669 C 0 0 0 0 0 0 1.2454 1.8519 0.0768 C 0 0 0 0 0 0 1.9035 0.7000 0.4515 O 0 0 0 0 0 0 -1.2544 -0.7332 -0.3818 N 0 0 0 0 0 0 -0.9605 -2.0113 -0.1161 C 0 0 0 0 0 0 0.1701 -2.5470 0.3321 N 0 0 0 0 0 0 4.0782 -2.8638 2.9875 H 0 0 0 0 0 0 5.0610 -4.3249 3.0442 H 0 0 0 0 0 0 5.4029 -3.0810 1.8514 H 0 0 0 0 0 0 4.2271 -5.0194 0.8212 H 0 0 0 0 0 0 1.9243 -4.3876 2.7246 H 0 0 0 0 0 0 1.8969 -5.5920 1.4441 H 0 0 0 0 0 0 2.9808 -5.7983 2.8179 H 0 0 0 0 0 0 3.0985 -1.5354 0.6849 H 0 0 0 0 0 0 -1.9220 2.4154 -1.0304 H 0 0 0 0 0 0 -1.0472 4.7527 -1.0608 H 0 0 0 0 0 0 1.2992 5.2232 -0.3658 H 0 0 0 0 0 0 2.7811 3.3386 0.3685 H 0 0 0 0 0 0 -1.7713 -2.7083 -0.2674 H 0 0 0 0 0 0 4.5102 -3.3237 -1.5256 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863926 > 4_R_8_6_2_5 > -119.284 > 0.000148439 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03863926-660 $$$$ ZINC03863927 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5456 1.7119 0.6569 C 0 0 0 0 0 0 1.2361 2.2041 0.0232 C 0 0 0 0 0 0 0.1209 1.1377 -0.0421 C 0 0 1 0 0 0 0.5607 0.2456 -0.4888 H 0 0 0 0 0 0 -0.3743 0.7414 1.3673 C 0 0 0 0 0 0 -1.0191 1.5753 -1.0054 C 0 0 2 0 0 0 -0.6045 1.8436 -1.9779 H 0 0 0 0 0 0 -1.8907 2.7463 -0.5196 C 0 0 0 0 0 0 -2.9900 2.4211 -0.0024 O 0 0 0 0 0 0 -1.9942 0.5127 -1.1468 N 0 0 0 0 0 0 -2.6005 0.2797 -2.3131 C 0 0 0 0 0 0 -3.9858 0.1612 -2.4214 C 0 0 0 0 0 0 -4.5544 -0.1134 -3.6877 C 0 0 0 0 0 0 -5.9926 -0.1587 -3.4636 C 0 0 0 0 0 0 -7.1503 -0.3748 -4.2458 C 0 0 0 0 0 0 -8.4358 -0.3415 -3.6607 C 0 0 0 0 0 0 -8.5882 -0.0911 -2.2797 C 0 0 0 0 0 0 -7.4533 0.1258 -1.4738 C 0 0 0 0 0 0 -6.1843 0.0876 -2.0730 C 0 0 0 0 0 0 -4.9653 0.2689 -1.4554 O 0 0 0 0 0 0 -3.8042 -0.2831 -4.7822 N 0 0 0 0 0 0 -2.4922 -0.1601 -4.5497 C 0 0 0 0 0 0 -1.8505 0.0806 -3.4109 N 0 0 0 0 0 0 2.4129 1.4643 1.7093 H 0 0 0 0 0 0 2.9219 0.8273 0.1434 H 0 0 0 0 0 0 3.3121 2.4844 0.5972 H 0 0 0 0 0 0 1.4522 2.5469 -0.9894 H 0 0 0 0 0 0 0.8732 3.0843 0.5568 H 0 0 0 0 0 0 0.4278 0.3304 1.9771 H 0 0 0 0 0 0 -0.7904 1.6004 1.8948 H 0 0 0 0 0 0 -1.1552 -0.0169 1.3154 H 0 0 0 0 0 0 -2.7034 1.0064 -0.5587 H 0 0 0 0 0 0 -7.0339 -0.5626 -5.3027 H 0 0 0 0 0 0 -9.3082 -0.5051 -4.2763 H 0 0 0 0 0 0 -9.5735 -0.0620 -1.8383 H 0 0 0 0 0 0 -7.5450 0.3237 -0.4159 H 0 0 0 0 0 0 -1.8592 -0.3021 -5.4130 H 0 0 0 0 0 0 -1.4938 3.9061 -0.7368 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03863927 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > -110.558 > 5.28873e-05 > 1 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > ZINC03863927-661 $$$$ ZINC03863928 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.6301 4.8699 1.6900 C 0 0 0 0 0 0 -0.4017 4.6337 0.7994 C 0 0 0 0 0 0 0.5754 3.5649 1.3365 C 0 0 2 0 0 0 -0.0031 2.6634 1.5469 H 0 0 0 0 0 0 1.2348 4.0103 2.6616 C 0 0 0 0 0 0 1.5944 3.1699 0.2347 C 0 0 2 0 0 0 1.0713 2.9229 -0.6900 H 0 0 0 0 0 0 2.4778 1.9640 0.5884 C 0 0 0 0 0 0 3.6676 2.2352 0.8923 O 0 0 0 0 0 0 2.5637 4.2264 0.0198 N 0 0 0 0 0 0 2.9963 4.5300 -1.2052 C 0 0 0 0 0 0 4.3525 4.6476 -1.5074 C 0 0 0 0 0 0 4.7345 4.9999 -2.8234 C 0 0 0 0 0 0 6.1906 5.0237 -2.8097 C 0 0 0 0 0 0 7.2250 5.2837 -3.7376 C 0 0 0 0 0 0 8.5814 5.2067 -3.3500 C 0 0 0 0 0 0 8.9297 4.8676 -2.0245 C 0 0 0 0 0 0 7.9213 4.6050 -1.0766 C 0 0 0 0 0 0 6.5792 4.6877 -1.4802 C 0 0 0 0 0 0 5.4607 4.4729 -0.7037 O 0 0 0 0 0 0 3.8355 5.2425 -3.7838 N 0 0 0 0 0 0 2.5697 5.1119 -3.3701 C 0 0 0 0 0 0 2.0973 4.8006 -2.1675 N 0 0 0 0 0 0 -1.3503 5.2899 2.6554 H 0 0 0 0 0 0 -2.3194 5.5681 1.2158 H 0 0 0 0 0 0 -2.1680 3.9386 1.8684 H 0 0 0 0 0 0 0.1316 5.5723 0.6431 H 0 0 0 0 0 0 -0.7486 4.3250 -0.1875 H 0 0 0 0 0 0 1.9421 3.2620 3.0206 H 0 0 0 0 0 0 1.7819 4.9449 2.5394 H 0 0 0 0 0 0 0.4978 4.1522 3.4499 H 0 0 0 0 0 0 3.3392 3.6915 0.4710 H 0 0 0 0 0 0 6.9587 5.5396 -4.7523 H 0 0 0 0 0 0 9.3571 5.4054 -4.0750 H 0 0 0 0 0 0 9.9682 4.8057 -1.7347 H 0 0 0 0 0 0 8.1633 4.3395 -0.0579 H 0 0 0 0 0 0 1.8199 5.3112 -4.1212 H 0 0 0 0 0 0 1.9763 0.8274 0.5106 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03863928 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > -112.365 > 8.36441e-05 > 1 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > ZINC03863928-662 $$$$ ZINC03863963 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0385 1.0795 0.0227 C 0 0 0 0 0 0 -0.7539 1.5728 1.2126 C 0 0 0 0 0 0 -2.1374 1.7801 1.1432 C 0 0 0 0 0 0 -2.7531 2.2347 2.3169 C 0 0 0 0 0 0 -2.0597 2.4577 3.4416 N 0 0 0 0 0 0 -0.7541 2.2248 3.3885 C 0 0 0 0 0 0 -0.0657 1.7951 2.3387 N 0 0 0 0 0 0 0.2055 2.5070 4.8606 S 0 0 0 0 0 0 -1.0600 3.0698 6.0351 C 0 0 0 0 0 0 -0.4313 3.3696 7.3820 C 0 0 0 0 0 0 -0.3318 2.3580 8.3602 C 0 0 0 0 0 0 0.2285 2.6460 9.6214 C 0 0 0 0 0 0 0.6988 3.9435 9.9209 C 0 0 0 0 0 0 0.6096 4.9473 8.9314 C 0 0 0 0 0 0 0.0501 4.6641 7.6688 C 0 0 0 0 0 0 1.2841 4.2522 11.2738 C 0 0 0 0 0 0 1.6871 5.4151 11.5040 O 0 0 0 0 0 0 0.1780 0.0007 0.0887 H 0 0 0 0 0 0 1.0215 1.5510 -0.0032 H 0 0 0 0 0 0 -0.4735 1.3085 -0.9114 H 0 0 0 0 0 0 -2.7058 1.6021 0.2429 H 0 0 0 0 0 0 -3.8163 2.4209 2.3523 H 0 0 0 0 0 0 -1.5494 3.9632 5.6465 H 0 0 0 0 0 0 -1.8256 2.3015 6.1452 H 0 0 0 0 0 0 -0.6853 1.3595 8.1530 H 0 0 0 0 0 0 0.3031 1.8772 10.3773 H 0 0 0 0 0 0 0.9756 5.9383 9.1598 H 0 0 0 0 0 0 -0.0084 5.4466 6.9277 H 0 0 0 0 0 0 1.3430 3.3376 12.1268 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863963 > -99.0562 > 0.000165118 > 1 > ZINC03863963-663 $$$$ ZINC03863984 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.0144 -5.8979 -3.5439 C 0 0 0 0 0 0 -5.8524 -6.3751 -2.0952 C 0 0 0 0 0 0 -4.6538 -5.8312 -1.4829 N 0 0 0 0 0 0 -3.3693 -6.2799 -1.6552 C 0 0 0 0 0 0 -2.8778 -7.3279 -2.4293 C 0 0 0 0 0 0 -1.4800 -7.5297 -2.3951 C 0 0 0 0 0 0 -0.6306 -6.7085 -1.6197 C 0 0 0 0 0 0 -1.1385 -5.6515 -0.8341 C 0 0 0 0 0 0 -2.5167 -5.4705 -0.8737 C 0 0 0 0 0 0 -3.3467 -4.5893 -0.2690 N 0 0 0 0 0 0 -4.6170 -4.7911 -0.6293 C 0 0 0 0 0 0 -5.3934 -3.9351 -0.0123 N 0 0 0 0 0 0 -4.5160 -3.1409 0.7867 N 0 0 0 0 0 0 -3.2553 -3.5799 0.5817 C 0 0 0 0 0 0 -1.8028 -3.0204 1.4061 S 0 0 0 0 0 0 -1.6580 -1.4195 0.5478 C 0 0 1 0 0 0 -2.5975 -0.8939 0.7184 H 0 0 0 0 0 0 -0.5288 -0.5875 1.1796 C 0 0 0 0 0 0 -1.4798 -1.4493 -0.9782 C 0 0 0 0 0 0 -1.3352 -2.5635 -1.5264 O 0 0 0 0 0 0 -6.9224 -6.3030 -3.9900 H 0 0 0 0 0 0 -6.0774 -4.8097 -3.5900 H 0 0 0 0 0 0 -5.1705 -6.2062 -4.1616 H 0 0 0 0 0 0 -5.8073 -7.4633 -2.0495 H 0 0 0 0 0 0 -6.7163 -6.0700 -1.5022 H 0 0 0 0 0 0 -3.5225 -7.9477 -3.0330 H 0 0 0 0 0 0 -1.0472 -8.3209 -2.9889 H 0 0 0 0 0 0 0.4361 -6.8756 -1.6380 H 0 0 0 0 0 0 -0.4920 -4.9962 -0.2681 H 0 0 0 0 0 0 -0.4685 0.4025 0.7257 H 0 0 0 0 0 0 -0.6908 -0.4541 2.2479 H 0 0 0 0 0 0 0.4350 -1.0759 1.0365 H 0 0 0 0 0 0 -1.4714 -0.3498 -1.5718 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863984 > 16_S_15_19_18_17 > 24.2609 > 5.6723e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03863984-664 $$$$ ZINC03863985 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4530 1.5395 -0.8484 C 0 0 0 0 0 0 0.3454 0.8586 0.5220 C 0 0 0 0 0 0 -0.7600 1.3858 1.3011 N 0 0 0 0 0 0 -0.7758 2.5582 2.0128 C 0 0 0 0 0 0 0.2075 3.5323 2.1651 C 0 0 0 0 0 0 -0.1255 4.6361 2.9814 C 0 0 0 0 0 0 -1.3864 4.7394 3.6111 C 0 0 0 0 0 0 -2.3783 3.7484 3.4483 C 0 0 0 0 0 0 -2.0370 2.6723 2.6364 C 0 0 0 0 0 0 -2.7054 1.5592 2.2550 N 0 0 0 0 0 0 -1.9520 0.7840 1.4703 C 0 0 0 0 0 0 -2.6325 -0.2762 1.1108 N 0 0 0 0 0 0 -3.9082 -0.1333 1.7365 N 0 0 0 0 0 0 -3.8970 1.0162 2.4454 C 0 0 0 0 0 0 -5.2527 1.7230 3.3200 S 0 0 0 0 0 0 -5.2543 0.5540 4.7181 C 0 0 2 0 0 0 -5.3667 -0.4404 4.2861 H 0 0 0 0 0 0 -6.4722 0.8187 5.6197 C 0 0 0 0 0 0 -3.9844 0.4815 5.5805 C 0 0 0 0 0 0 -3.0687 1.2976 5.3397 O 0 0 0 0 0 0 -0.4588 1.3930 -1.4285 H 0 0 0 0 0 0 0.6170 2.6125 -0.7478 H 0 0 0 0 0 0 1.2824 1.1267 -1.4226 H 0 0 0 0 0 0 0.2024 -0.2163 0.3979 H 0 0 0 0 0 0 1.2663 0.9867 1.0918 H 0 0 0 0 0 0 1.1753 3.4503 1.6948 H 0 0 0 0 0 0 0.6070 5.4130 3.1415 H 0 0 0 0 0 0 -1.5969 5.5847 4.2493 H 0 0 0 0 0 0 -3.3302 3.8014 3.9571 H 0 0 0 0 0 0 -7.3995 0.7637 5.0520 H 0 0 0 0 0 0 -6.5314 0.0863 6.4259 H 0 0 0 0 0 0 -6.4061 1.8068 6.0750 H 0 0 0 0 0 0 -3.9585 -0.3814 6.4839 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863985 > 16_R_15_19_18_17 > 24.1822 > 8.47992e-05 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03863985-665 $$$$ ZINC03866765 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6364 0.0708 -1.0789 C 0 0 0 0 0 0 -0.1959 0.3161 -0.9780 N 0 0 0 0 0 0 0.6487 -0.4369 -1.7255 C 0 0 0 0 0 0 0.4091 -1.7161 -2.2762 C 0 0 0 0 0 0 1.4207 -2.3356 -3.0447 C 0 0 0 0 0 0 2.6605 -1.6897 -3.2592 C 0 0 0 0 0 0 2.9039 -0.4169 -2.7005 C 0 0 0 0 0 0 1.8810 0.1769 -1.9424 C 0 0 0 0 0 0 1.9781 1.7054 -1.1415 S 0 0 0 0 0 0 0.3360 1.4919 -0.3938 C 0 0 0 0 0 0 -0.1337 2.3053 0.5058 N 0 0 0 0 0 0 -1.3421 1.8866 1.1554 N 0 0 0 0 0 0 -2.4012 2.5785 0.9413 C 0 0 0 0 0 0 -2.5832 3.8321 0.1489 C 0 0 0 0 0 0 -1.6734 4.8959 0.3748 C 0 0 0 0 0 0 -1.7941 6.1272 -0.2926 C 0 0 0 0 0 0 -2.8465 6.3230 -1.1987 C 0 0 0 0 0 0 -3.7663 5.2849 -1.4299 C 0 0 0 0 0 0 -3.6605 4.0322 -0.7751 C 0 0 0 0 0 0 -4.7022 2.9798 -1.1124 C 0 0 0 0 0 0 -4.5683 1.7950 -0.7363 O 0 0 0 0 0 0 -2.1638 1.0023 -1.2848 H 0 0 0 0 0 0 -1.9105 -0.5997 -1.8905 H 0 0 0 0 0 0 -2.0280 -0.3418 -0.1492 H 0 0 0 0 0 0 -0.5277 -2.2275 -2.1128 H 0 0 0 0 0 0 1.2422 -3.3125 -3.4702 H 0 0 0 0 0 0 3.4258 -2.1737 -3.8482 H 0 0 0 0 0 0 3.8468 0.0887 -2.8450 H 0 0 0 0 0 0 -3.3255 2.2100 1.3934 H 0 0 0 0 0 0 -0.8659 4.7605 1.0795 H 0 0 0 0 0 0 -1.0823 6.9163 -0.1045 H 0 0 0 0 0 0 -2.9549 7.2631 -1.7181 H 0 0 0 0 0 0 -4.5741 5.4434 -2.1304 H 0 0 0 0 0 0 -5.6943 3.3275 -1.7916 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03866765 > 33.2771 > 0.000111426 > 1 > ZINC03866765-666 $$$$ ZINC03866766 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5481 3.0411 -0.6510 C 0 0 0 0 0 0 2.4526 3.9730 -0.9105 N 0 0 0 0 0 0 1.5441 3.7246 -1.8834 C 0 0 0 0 0 0 1.4832 2.5987 -2.7332 C 0 0 0 0 0 0 0.4545 2.5255 -3.7001 C 0 0 0 0 0 0 -0.4990 3.5641 -3.8188 C 0 0 0 0 0 0 -0.4345 4.6902 -2.9704 C 0 0 0 0 0 0 0.5953 4.7384 -2.0168 C 0 0 0 0 0 0 0.8689 6.0199 -0.8871 S 0 0 0 0 0 0 2.3448 5.1830 -0.2087 C 0 0 0 0 0 0 3.1698 5.5654 0.7141 N 0 0 0 0 0 0 2.8486 6.8730 1.2079 N 0 0 0 0 0 0 3.6317 7.8342 0.8715 C 0 0 0 0 0 0 4.9308 7.7782 0.1300 C 0 0 0 0 0 0 5.8922 6.8299 0.5639 C 0 0 0 0 0 0 7.1371 6.6903 -0.0741 C 0 0 0 0 0 0 7.4498 7.5105 -1.1680 C 0 0 0 0 0 0 6.5184 8.4688 -1.6048 C 0 0 0 0 0 0 5.2623 8.6338 -0.9700 C 0 0 0 0 0 0 4.3452 9.7095 -1.5174 C 0 0 0 0 0 0 3.4042 10.1589 -0.8289 O 0 0 0 0 0 0 4.2415 3.0400 -1.4922 H 0 0 0 0 0 0 4.1163 3.2971 0.2439 H 0 0 0 0 0 0 3.1661 2.0304 -0.5110 H 0 0 0 0 0 0 2.2096 1.8040 -2.6577 H 0 0 0 0 0 0 0.4000 1.6708 -4.3586 H 0 0 0 0 0 0 -1.2770 3.5011 -4.5658 H 0 0 0 0 0 0 -1.1465 5.4985 -3.0501 H 0 0 0 0 0 0 3.3363 8.8381 1.1842 H 0 0 0 0 0 0 5.6585 6.1894 1.4019 H 0 0 0 0 0 0 7.8443 5.9533 0.2743 H 0 0 0 0 0 0 8.3991 7.4143 -1.6726 H 0 0 0 0 0 0 6.7662 9.1040 -2.4438 H 0 0 0 0 0 0 4.5848 10.1618 -2.6602 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03866766 > 30.5371 > 9.61292e-05 > 1 > ZINC03866766-667 $$$$ ZINC03866793 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.0524 4.9693 1.0579 C 0 0 0 0 0 0 -1.6859 3.6255 0.6523 N 0 0 0 0 0 0 -1.6298 2.5214 1.4909 C 0 0 0 0 0 0 -1.2651 1.4511 0.7131 C 0 0 0 0 0 0 -1.0658 1.8785 -0.5959 N 0 0 0 0 0 0 -1.3712 3.1705 -0.5750 C 0 0 0 0 0 0 -1.3645 4.1649 -2.0218 S 0 0 0 0 0 0 -3.0331 3.7159 -2.5911 C 0 0 0 0 0 0 -4.1006 4.6704 -2.0625 C 0 0 0 0 0 0 -4.3014 5.7263 -2.6644 O 0 0 0 0 0 0 -4.7507 4.2818 -0.9548 N 0 0 0 0 0 0 -5.6616 4.9678 -0.1027 C 0 0 0 0 0 0 -6.3000 6.1743 -0.4870 C 0 0 0 0 0 0 -7.1739 6.8381 0.3930 C 0 0 0 0 0 0 -7.4240 6.3062 1.6689 C 0 0 0 0 0 0 -6.8055 5.1036 2.0568 C 0 0 0 0 0 0 -5.9312 4.4124 1.1868 C 0 0 0 0 0 0 -5.3133 3.1154 1.6729 C 0 0 0 0 0 0 -4.7313 2.3688 0.8497 O 0 0 0 0 0 0 -2.4224 5.5472 0.2125 H 0 0 0 0 0 0 -2.8409 4.9204 1.8098 H 0 0 0 0 0 0 -1.1839 5.4725 1.4805 H 0 0 0 0 0 0 -1.9123 2.5727 2.5325 H 0 0 0 0 0 0 -1.1438 0.4145 0.9908 H 0 0 0 0 0 0 -3.0470 3.7561 -3.6795 H 0 0 0 0 0 0 -3.2648 2.6864 -2.3122 H 0 0 0 0 0 0 -4.4922 3.3767 -0.5364 H 0 0 0 0 0 0 -6.1353 6.6127 -1.4581 H 0 0 0 0 0 0 -7.6493 7.7572 0.0861 H 0 0 0 0 0 0 -8.0909 6.8117 2.3509 H 0 0 0 0 0 0 -7.0024 4.6897 3.0358 H 0 0 0 0 0 0 -5.3817 2.8305 2.8887 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03866793 > -11.5585 > 0.000157363 > 1 > ZINC03866793-668 $$$$ ZINC03866793 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.6185 2.9782 -1.3125 C 0 0 0 0 0 0 -1.5578 2.6552 -0.2367 N 0 0 0 0 0 0 -2.3338 1.5258 -0.1161 C 0 0 0 0 0 0 -3.0787 1.6827 1.0275 C 0 0 0 0 0 0 -1.8081 3.4803 0.7908 C 0 0 0 0 0 0 -1.0999 5.0719 1.0956 S 0 0 0 0 0 0 -1.9122 6.2576 -0.0254 C 0 0 0 0 0 0 -3.3050 5.8381 -0.4924 C 0 0 0 0 0 0 -3.4562 5.4709 -1.6563 O 0 0 0 0 0 0 -4.2766 5.8427 0.4298 N 0 0 0 0 0 0 -5.6140 5.3942 0.2727 C 0 0 0 0 0 0 -6.3965 5.8660 -0.8068 C 0 0 0 0 0 0 -7.7290 5.4403 -0.9608 C 0 0 0 0 0 0 -8.2896 4.5380 -0.0387 C 0 0 0 0 0 0 -7.5162 4.0643 1.0385 C 0 0 0 0 0 0 -6.1827 4.4916 1.2192 C 0 0 0 0 0 0 -5.3848 3.9016 2.3541 C 0 0 0 0 0 0 -4.3479 4.4824 2.7625 O 0 0 0 0 0 0 -1.0146 3.8133 -1.8924 H 0 0 0 0 0 0 0.3456 3.2540 -0.8832 H 0 0 0 0 0 0 -0.4911 2.1137 -1.9640 H 0 0 0 0 0 0 -2.3302 0.7266 -0.8439 H 0 0 0 0 0 0 -3.8590 1.0853 1.4878 H 0 0 0 0 0 0 -1.9711 7.2299 0.4643 H 0 0 0 0 0 0 -1.2786 6.3901 -0.9027 H 0 0 0 0 0 0 -3.9876 5.8871 1.4065 H 0 0 0 0 0 0 -5.9764 6.5560 -1.5241 H 0 0 0 0 0 0 -8.3193 5.8041 -1.7887 H 0 0 0 0 0 0 -9.3098 4.2032 -0.1568 H 0 0 0 0 0 0 -7.9394 3.3590 1.7405 H 0 0 0 0 0 0 -5.6017 2.7246 2.7022 O 0 5 0 0 0 0 -2.7097 2.8843 1.5610 N 0 3 0 0 0 0 -3.2710 3.3846 2.2840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03866793 > -69.7638 > 0.000124883 > 1 > ZINC03866793-669 $$$$ ZINC03866865 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1507 1.4634 -0.2772 C 0 0 0 0 0 0 -0.7150 1.8747 1.0507 C 0 0 0 0 0 0 -0.0841 1.9027 2.3331 C 0 0 0 0 0 0 -1.0728 2.3459 3.1699 C 0 0 0 0 0 0 -2.2087 2.5498 2.4012 N 0 0 0 0 0 0 -1.9943 2.2155 1.1129 N 0 0 0 0 0 0 -3.4878 3.0095 2.7943 C 0 0 0 0 0 0 -4.6432 2.3117 2.3821 C 0 0 0 0 0 0 -5.9210 2.7606 2.7709 C 0 0 0 0 0 0 -6.0491 3.9149 3.5684 C 0 0 0 0 0 0 -4.8997 4.6233 3.9706 C 0 0 0 0 0 0 -3.6222 4.1733 3.5817 C 0 0 0 0 0 0 -1.0280 2.5872 4.6456 C 0 0 0 0 0 0 1.2622 1.5668 2.7289 C 0 0 0 0 0 0 2.4477 1.8459 2.1398 C 0 0 0 0 0 0 3.6205 1.2890 2.7284 C 0 0 0 0 0 0 4.4875 0.7924 3.3260 N 0 0 0 0 0 0 2.7345 2.6969 0.8663 C 0 0 0 0 0 0 1.9745 3.6680 0.6585 O 0 0 0 0 0 0 -0.8946 0.9522 -0.8865 H 0 0 0 0 0 0 0.6981 0.7917 -0.1541 H 0 0 0 0 0 0 0.1964 2.3346 -0.8330 H 0 0 0 0 0 0 -4.5380 1.4322 1.7631 H 0 0 0 0 0 0 -6.7997 2.2208 2.4505 H 0 0 0 0 0 0 -7.0288 4.2624 3.8622 H 0 0 0 0 0 0 -4.9953 5.5170 4.5694 H 0 0 0 0 0 0 -2.7432 4.7294 3.8722 H 0 0 0 0 0 0 -0.7997 3.6319 4.8539 H 0 0 0 0 0 0 -1.9777 2.3375 5.1176 H 0 0 0 0 0 0 -0.2571 1.9790 5.1171 H 0 0 0 0 0 0 1.3477 0.9640 3.6194 H 0 0 0 0 0 0 3.6720 2.3088 0.1372 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03866865 > 22.6332 > 3.77596e-05 > 1 > ZINC03866865-670 $$$$ ZINC03866937 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.8592 1.0894 0.5112 C 0 0 0 0 0 0 -5.3761 1.2643 0.2077 C 0 0 0 0 0 0 -4.6738 0.2028 -0.3809 C 0 0 0 0 0 0 -3.2822 0.1907 -0.6418 C 0 0 0 0 0 0 -2.6138 1.4206 -0.4155 N 0 0 0 0 0 0 -1.3058 1.7926 -0.6340 C 0 0 0 0 0 0 -0.1452 1.1647 -1.1401 C 0 0 0 0 0 0 1.0627 1.8834 -1.2179 C 0 0 0 0 0 0 1.1173 3.2234 -0.7903 C 0 0 0 0 0 0 -0.0385 3.8442 -0.2788 C 0 0 0 0 0 0 -1.2578 3.1380 -0.1920 C 0 0 0 0 0 0 -2.4808 3.5716 0.2834 N 0 0 0 0 0 0 -3.3133 2.5292 0.1595 C 0 0 0 0 0 0 -4.6918 2.4574 0.5018 C 0 0 0 0 0 0 -5.3770 3.6012 1.1046 C 0 0 0 0 0 0 -5.9342 4.5012 1.5804 N 0 0 0 0 0 0 -2.4540 -1.1202 -1.5167 S 0 0 0 0 0 0 -3.3921 -2.6544 -1.2370 C 0 0 1 0 0 0 -4.2746 -2.5870 -1.8723 H 0 0 0 0 0 0 -2.5756 -3.8759 -1.6909 C 0 0 0 0 0 0 -3.9304 -2.8903 0.1764 C 0 0 0 0 0 0 -3.5724 -2.0891 1.0642 O 0 0 0 0 0 0 -7.0507 1.2382 1.5748 H 0 0 0 0 0 0 -7.4568 1.8064 -0.0526 H 0 0 0 0 0 0 -7.2056 0.0871 0.2558 H 0 0 0 0 0 0 -5.2276 -0.6895 -0.6202 H 0 0 0 0 0 0 -0.1470 0.1375 -1.4645 H 0 0 0 0 0 0 1.9483 1.4001 -1.6022 H 0 0 0 0 0 0 2.0437 3.7736 -0.8471 H 0 0 0 0 0 0 -0.0021 4.8684 0.0575 H 0 0 0 0 0 0 -2.2944 -3.7946 -2.7397 H 0 0 0 0 0 0 -1.6649 -3.9718 -1.0993 H 0 0 0 0 0 0 -3.1467 -4.7975 -1.5686 H 0 0 0 0 0 0 -4.7729 -3.7991 0.3123 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03866937 > 18_S_17_21_20_19 > -10.64 > 0.000141609 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03866937-671 $$$$ ZINC03866937 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.9912 1.7353 0.1113 C 0 0 0 0 0 0 -5.4855 1.5190 0.1692 C 0 0 0 0 0 0 -4.9794 0.3209 0.7138 C 0 0 0 0 0 0 -3.5879 0.1135 0.7203 C 0 0 0 0 0 0 -2.6606 1.0843 0.2958 N 0 0 0 0 0 0 -1.2779 1.1341 0.1988 C 0 0 0 0 0 0 -0.2919 0.2680 0.6780 C 0 0 0 0 0 0 1.0468 0.5748 0.3561 C 0 0 0 0 0 0 1.3778 1.7120 -0.4082 C 0 0 0 0 0 0 0.3797 2.5910 -0.8766 C 0 0 0 0 0 0 -0.9331 2.2652 -0.5477 C 0 0 0 0 0 0 -3.1664 2.1537 -0.3061 C 0 0 0 0 0 0 -4.5637 2.4423 -0.3891 C 0 0 0 0 0 0 -5.0149 3.6649 -1.0420 C 0 0 0 0 0 0 -5.3608 4.6418 -1.5555 N 0 0 0 0 0 0 -2.9889 -1.5265 0.9426 S 0 0 0 0 0 0 -2.9408 -2.1431 -0.7865 C 0 0 1 0 0 0 -2.1383 -2.8791 -0.8351 H 0 0 0 0 0 0 -4.2594 -2.8624 -1.1198 C 0 0 0 0 0 0 -2.6378 -1.0900 -1.8745 C 0 0 0 0 0 0 -3.5832 -0.3631 -2.2615 O 0 0 0 0 0 0 -7.2694 2.6813 0.5773 H 0 0 0 0 0 0 -7.3337 1.7451 -0.9246 H 0 0 0 0 0 0 -7.5273 0.9391 0.6290 H 0 0 0 0 0 0 -5.6398 -0.4746 1.0278 H 0 0 0 0 0 0 -0.5183 -0.6229 1.2414 H 0 0 0 0 0 0 1.8295 -0.0951 0.6831 H 0 0 0 0 0 0 2.4134 1.9010 -0.6533 H 0 0 0 0 0 0 0.6317 3.4537 -1.4748 H 0 0 0 0 0 0 -4.4257 -3.7070 -0.4527 H 0 0 0 0 0 0 -5.1108 -2.1873 -1.0344 H 0 0 0 0 0 0 -4.2462 -3.2422 -2.1421 H 0 0 0 0 0 0 -1.4374 -0.8797 -2.1472 O 0 5 0 0 0 0 -2.1624 2.8775 -0.8315 N 0 3 0 0 0 0 -2.3004 3.6844 -1.4226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03866937 > 17_S_16_20_19_18 > -26.3627 > 6.70341e-05 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC03866937-672 $$$$ ZINC03866994 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.6003 1.5285 -1.4617 C 0 0 0 0 0 0 2.4277 1.1136 -0.5917 C 0 0 0 0 0 0 1.5441 2.0267 -0.0607 C 0 0 0 0 0 0 0.4666 1.5839 0.7445 C 0 0 0 0 0 0 0.2933 0.2422 1.0021 C 0 0 0 0 0 0 1.1971 -0.7100 0.4614 C 0 0 0 0 0 0 2.2603 -0.2186 -0.3385 N 0 0 0 0 0 0 2.9774 -1.3267 -0.7324 C 0 0 0 0 0 0 2.3683 -2.4168 -0.1860 C 0 0 0 0 0 0 1.2506 -2.0377 0.5552 N 0 0 0 0 0 0 2.8014 -3.8424 -0.3243 C 0 0 0 0 0 0 4.4169 -4.0481 0.4681 S 0 0 0 0 0 0 5.1568 -5.3864 -0.4202 C 0 0 0 0 0 0 5.5567 -5.3742 -1.7877 C 0 0 0 0 0 0 6.0805 -6.5802 -2.2989 C 0 0 0 0 0 0 6.1985 -7.7117 -1.4694 C 0 0 0 0 0 0 5.7811 -7.5986 -0.1375 C 0 0 0 0 0 0 5.2674 -6.4732 0.3824 N 0 0 0 0 0 0 5.4708 -4.1926 -2.7230 C 0 0 0 0 0 0 5.2839 -3.0379 -2.2896 O 0 0 0 0 0 0 3.5267 1.0570 -2.4428 H 0 0 0 0 0 0 3.6370 2.6082 -1.6022 H 0 0 0 0 0 0 4.5385 1.2094 -1.0057 H 0 0 0 0 0 0 1.6752 3.0859 -0.2603 H 0 0 0 0 0 0 -0.2301 2.3034 1.1637 H 0 0 0 0 0 0 -0.5210 -0.1233 1.6143 H 0 0 0 0 0 0 3.8635 -1.2722 -1.3562 H 0 0 0 0 0 0 2.0889 -4.5314 0.1274 H 0 0 0 0 0 0 2.8819 -4.1072 -1.3784 H 0 0 0 0 0 0 6.4028 -6.6432 -3.3283 H 0 0 0 0 0 0 6.6027 -8.6358 -1.8513 H 0 0 0 0 0 0 5.8564 -8.4428 0.5317 H 0 0 0 0 0 0 5.6065 -4.4090 -3.9481 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03866994 > -31.204 > 7.71567e-05 > 1 > ZINC03866994-673 $$$$ ZINC03866994 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8433 1.7437 0.1438 C 0 0 0 0 0 0 2.9407 0.7250 -0.5297 C 0 0 0 0 0 0 2.1625 1.0411 -1.6302 C 0 0 0 0 0 0 1.3594 0.0397 -2.2510 C 0 0 0 0 0 0 1.3325 -1.2363 -1.7354 C 0 0 0 0 0 0 2.1182 -1.4646 -0.6285 C 0 0 0 0 0 0 2.8998 -0.5707 -0.0541 N 0 0 0 0 0 0 3.6563 -1.1089 0.9744 C 0 0 0 0 0 0 3.2863 -2.4429 0.9767 C 0 0 0 0 0 0 3.8887 -3.5452 1.8021 C 0 0 0 0 0 0 3.3317 -5.1620 1.1850 S 0 0 0 0 0 0 4.1829 -5.4223 -0.3534 C 0 0 0 0 0 0 3.6291 -5.2663 -1.6591 C 0 0 0 0 0 0 4.4876 -5.5444 -2.7430 C 0 0 0 0 0 0 5.8157 -5.9459 -2.5051 C 0 0 0 0 0 0 6.2520 -6.0491 -1.1776 C 0 0 0 0 0 0 5.4660 -5.7798 -0.1208 N 0 0 0 0 0 0 2.2364 -4.7848 -1.9696 C 0 0 0 0 0 0 1.3807 -4.6873 -1.0629 O 0 0 0 0 0 0 4.8886 1.4465 0.0528 H 0 0 0 0 0 0 3.7352 2.7297 -0.3089 H 0 0 0 0 0 0 3.5960 1.8341 1.2021 H 0 0 0 0 0 0 2.1823 2.0466 -2.0419 H 0 0 0 0 0 0 0.7769 0.2636 -3.1406 H 0 0 0 0 0 0 0.7980 -2.0834 -2.1759 H 0 0 0 0 0 0 4.3917 -0.5669 1.5491 H 0 0 0 0 0 0 4.9781 -3.5171 1.7675 H 0 0 0 0 0 0 3.5911 -3.4517 2.8460 H 0 0 0 0 0 0 4.1328 -5.4467 -3.7593 H 0 0 0 0 0 0 6.4807 -6.1664 -3.3264 H 0 0 0 0 0 0 7.2661 -6.3475 -0.9568 H 0 0 0 0 0 0 2.0050 -4.2884 -3.0904 O 0 5 0 0 0 0 2.2763 -2.5897 0.0349 N 0 3 0 0 0 0 1.8474 -3.5019 -0.2789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC03866994 > -91.8888 > 8.06663e-05 > 1 > ZINC03866994-674 $$$$ ZINC03866998 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5712 1.5481 -1.5124 C 0 0 0 0 0 0 2.3991 1.1445 -0.6366 C 0 0 0 0 0 0 1.5173 2.0643 -0.1143 C 0 0 0 0 0 0 0.4400 1.6314 0.6966 C 0 0 0 0 0 0 0.2653 0.2928 0.9687 C 0 0 0 0 0 0 1.1672 -0.6664 0.4370 C 0 0 0 0 0 0 2.2300 -0.1848 -0.3694 N 0 0 0 0 0 0 2.9450 -1.2977 -0.7524 C 0 0 0 0 0 0 2.3347 -2.3813 -0.1946 C 0 0 0 0 0 0 1.2190 -1.9932 0.5456 N 0 0 0 0 0 0 2.7681 -3.8094 -0.3206 C 0 0 0 0 0 0 4.3841 -4.0120 0.4827 S 0 0 0 0 0 0 5.1685 -5.3545 -0.3728 C 0 0 0 0 0 0 5.4085 -6.5065 0.4072 C 0 0 0 0 0 0 5.9771 -7.6630 -0.1543 C 0 0 0 0 0 0 6.3115 -7.6779 -1.5174 C 0 0 0 0 0 0 6.0861 -6.5322 -2.3028 C 0 0 0 0 0 0 5.5286 -5.3485 -1.7591 C 0 0 0 0 0 0 5.3656 -4.1723 -2.7008 C 0 0 0 0 0 0 5.3085 -3.0010 -2.2695 O 0 0 0 0 0 0 3.4951 1.0670 -2.4885 H 0 0 0 0 0 0 3.6103 2.6262 -1.6636 H 0 0 0 0 0 0 4.5094 1.2311 -1.0547 H 0 0 0 0 0 0 1.6496 3.1211 -0.3254 H 0 0 0 0 0 0 -0.2554 2.3563 1.1086 H 0 0 0 0 0 0 -0.5490 -0.0652 1.5853 H 0 0 0 0 0 0 3.8318 -1.2529 -1.3763 H 0 0 0 0 0 0 2.0505 -4.4916 0.1332 H 0 0 0 0 0 0 2.8470 -4.0820 -1.3727 H 0 0 0 0 0 0 5.1395 -6.4996 1.4525 H 0 0 0 0 0 0 6.1489 -8.5349 0.4581 H 0 0 0 0 0 0 6.7445 -8.5594 -1.9660 H 0 0 0 0 0 0 6.3549 -6.5465 -3.3498 H 0 0 0 0 0 0 5.3170 -4.4087 -3.9302 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03866998 > 22.7245 > 0.000130409 > 1 > ZINC03866998-675 $$$$ ZINC03866998 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7586 1.8608 0.1991 C 0 0 0 0 0 0 2.8975 0.8401 -0.5238 C 0 0 0 0 0 0 2.1618 1.1609 -1.6520 C 0 0 0 0 0 0 1.3986 0.1577 -2.3185 C 0 0 0 0 0 0 1.3660 -1.1248 -1.8199 C 0 0 0 0 0 0 2.1080 -1.3580 -0.6845 C 0 0 0 0 0 0 2.8538 -0.4622 -0.0669 N 0 0 0 0 0 0 3.5754 -1.0057 0.9838 C 0 0 0 0 0 0 3.2236 -2.3446 0.9506 C 0 0 0 0 0 0 3.8101 -3.4564 1.7753 C 0 0 0 0 0 0 3.2094 -5.0750 1.1866 S 0 0 0 0 0 0 4.1222 -5.4945 -0.2879 C 0 0 0 0 0 0 5.3982 -6.0579 -0.0692 C 0 0 0 0 0 0 6.2272 -6.4256 -1.1434 C 0 0 0 0 0 0 5.7848 -6.2296 -2.4611 C 0 0 0 0 0 0 4.5143 -5.6724 -2.6949 C 0 0 0 0 0 0 3.6555 -5.3037 -1.6320 C 0 0 0 0 0 0 2.3255 -4.6912 -2.0108 C 0 0 0 0 0 0 1.4041 -4.5830 -1.1700 O 0 0 0 0 0 0 4.8106 1.5785 0.1455 H 0 0 0 0 0 0 3.6550 2.8515 -0.2441 H 0 0 0 0 0 0 3.4684 1.9327 1.2477 H 0 0 0 0 0 0 2.1865 2.1715 -2.0504 H 0 0 0 0 0 0 0.8523 0.3852 -3.2298 H 0 0 0 0 0 0 0.8645 -1.9746 -2.2923 H 0 0 0 0 0 0 4.2806 -0.4626 1.5935 H 0 0 0 0 0 0 4.8994 -3.4473 1.7344 H 0 0 0 0 0 0 3.5233 -3.3448 2.8208 H 0 0 0 0 0 0 5.7438 -6.2176 0.9411 H 0 0 0 0 0 0 7.1982 -6.8598 -0.9566 H 0 0 0 0 0 0 6.4124 -6.5075 -3.2954 H 0 0 0 0 0 0 4.1800 -5.5235 -3.7126 H 0 0 0 0 0 0 2.2069 -4.1216 -3.1162 O 0 5 0 0 0 0 2.2521 -2.4888 -0.0290 N 0 3 0 0 0 0 1.8483 -3.4040 -0.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03866998 > -38.4455 > 0.000167517 > 1 > ZINC03866998-676 $$$$ ZINC03867086 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6236 7.1825 -0.0938 C 0 0 0 0 0 0 -0.3297 6.0833 -0.2081 N 0 0 0 0 0 0 0.0107 4.8212 -0.7186 C 0 0 0 0 0 0 1.2532 4.3739 -1.2039 C 0 0 0 0 0 0 1.3235 3.0563 -1.7063 C 0 0 0 0 0 0 0.1749 2.2297 -1.7266 C 0 0 0 0 0 0 -1.0617 2.7024 -1.2326 C 0 0 0 0 0 0 -1.1163 4.0115 -0.7116 C 0 0 0 0 0 0 -2.2049 4.8107 -0.1437 C 0 0 0 0 0 0 -3.4972 4.5188 0.1145 C 0 0 0 0 0 0 -4.1518 3.2109 0.0110 C 0 0 0 0 0 0 -5.3391 3.0837 -0.7380 C 0 0 0 0 0 0 -5.9912 1.8377 -0.8306 C 0 0 0 0 0 0 -5.4731 0.7041 -0.1677 C 0 0 0 0 0 0 -4.2916 0.8388 0.5930 C 0 0 0 0 0 0 -3.6381 2.0836 0.6875 C 0 0 0 0 0 0 -6.1732 -0.6252 -0.2648 C 0 0 0 0 0 0 -5.6878 -1.6046 0.3447 O 0 0 0 0 0 0 -1.6387 6.1320 0.1226 C 0 0 0 0 0 0 -2.2177 7.1245 0.5681 O 0 0 0 0 0 0 0.3163 0.3635 -2.4825 Br 0 0 0 0 0 0 0.9824 7.4721 -1.0813 H 0 0 0 0 0 0 0.1784 8.0622 0.3736 H 0 0 0 0 0 0 1.4776 6.8794 0.5117 H 0 0 0 0 0 0 2.1239 5.0127 -1.2029 H 0 0 0 0 0 0 2.2568 2.6730 -2.0912 H 0 0 0 0 0 0 -1.9341 2.0674 -1.2748 H 0 0 0 0 0 0 -4.1194 5.2974 0.5345 H 0 0 0 0 0 0 -5.7562 3.9371 -1.2509 H 0 0 0 0 0 0 -6.8988 1.7348 -1.4085 H 0 0 0 0 0 0 -3.8992 -0.0281 1.1058 H 0 0 0 0 0 0 -2.7416 2.1647 1.2832 H 0 0 0 0 0 0 -7.2174 -0.7047 -0.9503 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 M CHG 1 33 -1 M END > ZINC03867086 > 35.1604 > 6.56116e-05 > 1 > ZINC03867086-677 $$$$ ZINC03867445 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.7629 2.2292 -2.9216 C 0 0 0 0 0 0 2.8544 0.8866 -2.2792 C 0 0 0 0 0 0 2.8202 0.4920 -0.9603 C 0 0 0 0 0 0 2.9373 -0.8982 -0.8847 N 0 0 0 0 0 0 3.0372 -1.3129 -2.1462 C 0 0 0 0 0 0 2.9981 -0.2891 -2.9968 N 0 0 0 0 0 0 3.0702 -0.4272 -4.0239 H 0 0 0 0 0 0 3.2185 -2.9974 -2.6256 S 0 0 0 0 0 0 2.3460 -2.9766 -4.2311 C 0 0 0 0 0 0 3.0446 -2.3552 -5.4410 C 0 0 0 0 0 0 3.1337 -1.1059 -5.4651 O 0 0 0 0 0 0 2.6889 1.3280 0.2798 C 0 0 0 0 0 0 1.4261 2.1763 0.2967 C 0 0 0 0 0 0 0.1607 1.5589 0.2038 C 0 0 0 0 0 0 -1.0121 2.3384 0.2160 C 0 0 0 0 0 0 -0.9252 3.7398 0.3244 C 0 0 0 0 0 0 0.3354 4.3609 0.4188 C 0 0 0 0 0 0 1.5088 3.5814 0.4054 C 0 0 0 0 0 0 3.5170 2.9039 -2.5175 H 0 0 0 0 0 0 2.9143 2.1591 -3.9997 H 0 0 0 0 0 0 1.7818 2.6716 -2.7473 H 0 0 0 0 0 0 2.1140 -4.0100 -4.4854 H 0 0 0 0 0 0 1.3865 -2.4776 -4.1007 H 0 0 0 0 0 0 3.5648 1.9683 0.3808 H 0 0 0 0 0 0 2.6802 0.6906 1.1644 H 0 0 0 0 0 0 0.0943 0.4833 0.1085 H 0 0 0 0 0 0 -1.9762 1.8581 0.1351 H 0 0 0 0 0 0 -1.8250 4.3371 0.3293 H 0 0 0 0 0 0 0.4033 5.4360 0.4970 H 0 0 0 0 0 0 2.4720 4.0658 0.4718 H 0 0 0 0 0 0 3.4608 -3.1270 -6.3284 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03867445 > -25.2111 > 6.8137e-05 > 1 > ZINC03867445-678 $$$$ ZINC03867445 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.7394 2.7417 -2.1013 C 0 0 0 0 0 0 3.8437 1.5960 -2.4397 C 0 0 0 0 0 0 2.9619 0.8718 -1.6653 C 0 0 0 0 0 0 2.9194 0.0335 -3.7244 C 0 0 0 0 0 0 3.7878 1.0427 -3.7002 N 0 0 0 0 0 0 4.3306 1.3196 -4.5071 H 0 0 0 0 0 0 2.5432 -0.9610 -5.1405 S 0 0 0 0 0 0 1.5484 -2.3964 -4.5846 C 0 0 0 0 0 0 1.6664 -2.7708 -3.1141 C 0 0 0 0 0 0 2.7294 -3.3127 -2.7677 O 0 0 0 0 0 0 2.5755 0.9314 -0.2226 C 0 0 0 0 0 0 1.2182 1.5816 -0.0323 C 0 0 0 0 0 0 0.0420 0.8212 -0.2119 C 0 0 0 0 0 0 -1.2201 1.4228 -0.0470 C 0 0 0 0 0 0 -1.3126 2.7845 0.2995 C 0 0 0 0 0 0 -0.1419 3.5460 0.4806 C 0 0 0 0 0 0 1.1221 2.9467 0.3145 C 0 0 0 0 0 0 5.7159 2.3761 -1.7811 H 0 0 0 0 0 0 4.8760 3.3970 -2.9622 H 0 0 0 0 0 0 4.3099 3.3317 -1.2909 H 0 0 0 0 0 0 0.4990 -2.1919 -4.7965 H 0 0 0 0 0 0 1.8194 -3.2650 -5.1842 H 0 0 0 0 0 0 3.3357 1.4761 0.3379 H 0 0 0 0 0 0 2.5539 -0.0806 0.1866 H 0 0 0 0 0 0 0.0984 -0.2267 -0.4816 H 0 0 0 0 0 0 -2.1168 0.8357 -0.1874 H 0 0 0 0 0 0 -2.2828 3.2430 0.4270 H 0 0 0 0 0 0 -0.2161 4.5903 0.7483 H 0 0 0 0 0 0 2.0129 3.5411 0.4563 H 0 0 0 0 0 0 0.9230 -2.1234 -2.3388 O 0 5 0 0 0 0 2.4072 -0.0506 -2.5051 N 0 3 0 0 0 0 1.7540 -0.8291 -2.2552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03867445 > -73.5747 > 8.47575e-05 > 1 > ZINC03867445-679 $$$$ ZINC03867461 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.5186 5.4676 0.7307 C 0 0 0 0 0 0 1.7254 4.0747 0.5423 O 0 0 0 0 0 0 0.5954 3.3092 0.3754 C 0 0 0 0 0 0 0.6451 1.9699 0.8122 C 0 0 0 0 0 0 -0.4864 1.1387 0.6978 C 0 0 0 0 0 0 -1.6808 1.6432 0.1451 C 0 0 0 0 0 0 -1.7180 2.9610 -0.3488 C 0 0 0 0 0 0 -0.5927 3.7983 -0.2212 C 0 0 0 0 0 0 -2.7828 0.7878 -0.0956 N 0 0 0 0 0 0 -3.4046 0.4382 -1.2885 C 0 0 0 0 0 0 -4.4370 -0.3931 -0.9293 C 0 0 0 0 0 0 -4.4492 -0.5448 0.4547 N 0 0 0 0 0 0 -3.4504 0.2016 0.9155 C 0 0 0 0 0 0 -3.0726 0.3233 2.6279 S 0 0 0 0 0 0 -3.9577 1.8813 2.9579 C 0 0 0 0 0 0 -3.2578 3.1853 2.5886 C 0 0 0 0 0 0 -2.0104 3.2164 2.6848 O 0 0 0 0 0 0 1.2714 5.9626 -0.2087 H 0 0 0 0 0 0 0.7272 5.6619 1.4574 H 0 0 0 0 0 0 2.4340 5.9200 1.1111 H 0 0 0 0 0 0 1.5453 1.5870 1.2663 H 0 0 0 0 0 0 -0.4541 0.1185 1.0438 H 0 0 0 0 0 0 -2.6344 3.3358 -0.7760 H 0 0 0 0 0 0 -0.6750 4.8156 -0.5670 H 0 0 0 0 0 0 -3.0819 0.7964 -2.2551 H 0 0 0 0 0 0 -5.1690 -0.8876 -1.5508 H 0 0 0 0 0 0 -4.9229 1.8456 2.4526 H 0 0 0 0 0 0 -4.1672 1.9273 4.0247 H 0 0 0 0 0 0 -3.9601 4.1251 2.1604 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03867461 > -42.2289 > 8.9891e-05 > 1 > ZINC03867461-680 $$$$ ZINC03867461 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5858 5.0923 0.1974 C 0 0 0 0 0 0 2.4222 3.7279 -0.1629 O 0 0 0 0 0 0 1.1636 3.1778 -0.0718 C 0 0 0 0 0 0 1.0432 1.8109 -0.3919 C 0 0 0 0 0 0 -0.2039 1.1602 -0.3273 C 0 0 0 0 0 0 -1.3529 1.8777 0.0648 C 0 0 0 0 0 0 -1.2451 3.2485 0.3803 C 0 0 0 0 0 0 0.0045 3.8950 0.3161 C 0 0 0 0 0 0 -2.6066 1.2303 0.1092 N 0 0 0 0 0 0 -3.1941 0.5991 -0.9654 C 0 0 0 0 0 0 -4.4111 0.1251 -0.5430 C 0 0 0 0 0 0 -3.4289 1.1420 1.1694 C 0 0 0 0 0 0 -3.1129 1.7726 2.8052 S 0 0 0 0 0 0 -4.7194 2.1196 3.6114 C 0 0 0 0 0 0 -5.9395 2.0241 2.7119 C 0 0 0 0 0 0 -6.0807 2.9563 1.9008 O 0 0 0 0 0 0 2.0060 5.7488 -0.4527 H 0 0 0 0 0 0 2.3014 5.2680 1.2359 H 0 0 0 0 0 0 3.6348 5.3688 0.0926 H 0 0 0 0 0 0 1.9238 1.2580 -0.6864 H 0 0 0 0 0 0 -0.2661 0.1096 -0.5708 H 0 0 0 0 0 0 -2.1194 3.8117 0.6789 H 0 0 0 0 0 0 0.0460 4.9432 0.5709 H 0 0 0 0 0 0 -2.7238 0.5642 -1.9380 H 0 0 0 0 0 0 -5.2107 -0.3902 -1.0586 H 0 0 0 0 0 0 -4.8510 1.4274 4.4429 H 0 0 0 0 0 0 -4.6874 3.1196 4.0435 H 0 0 0 0 0 0 -6.3523 0.8573 2.5136 O 0 5 0 0 0 0 -4.5028 0.4605 0.7743 N 0 3 0 0 0 0 -5.3549 0.4347 1.3788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 29 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 29 30 1 0 0 0 M CHG 2 28 -1 29 1 M END > ZINC03867461 > -68.7262 > 7.25111e-05 > 1 > ZINC03867461-681 $$$$ ZINC03867509 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.9396 3.9143 7.4425 C 0 0 0 0 0 0 -1.6748 4.8631 6.4195 O 0 0 0 0 0 0 -2.1850 4.5628 5.1766 C 0 0 0 0 0 0 -3.4445 3.9401 4.9956 C 0 0 0 0 0 0 -3.9220 3.6651 3.6989 C 0 0 0 0 0 0 -3.1426 4.0033 2.5761 C 0 0 0 0 0 0 -1.8769 4.5976 2.7462 C 0 0 0 0 0 0 -1.4219 4.9127 4.0440 C 0 0 0 0 0 0 -1.1662 5.0288 1.5973 N 0 0 0 0 0 0 -1.5597 5.8669 0.5605 C 0 0 0 0 0 0 -0.4886 5.9097 -0.2977 C 0 0 0 0 0 0 0.5363 5.1100 0.2008 N 0 0 0 0 0 0 0.0761 4.5835 1.3313 C 0 0 0 0 0 0 1.0347 3.4949 2.3250 S 0 0 0 0 0 0 0.3283 1.9279 1.7209 C 0 0 0 0 0 0 -0.9940 1.4652 2.3247 C 0 0 0 0 0 0 -1.2185 1.7627 3.5196 O 0 0 0 0 0 0 -2.9586 4.0091 7.8180 H 0 0 0 0 0 0 -1.7803 2.8921 7.0933 H 0 0 0 0 0 0 -1.2620 4.0870 8.2783 H 0 0 0 0 0 0 -4.0520 3.6564 5.8410 H 0 0 0 0 0 0 -4.8674 3.1647 3.5602 H 0 0 0 0 0 0 -3.4831 3.7678 1.5802 H 0 0 0 0 0 0 -0.4662 5.3963 4.1632 H 0 0 0 0 0 0 -2.5287 6.3417 0.5144 H 0 0 0 0 0 0 -0.3754 6.4446 -1.2292 H 0 0 0 0 0 0 1.0538 1.1397 1.9116 H 0 0 0 0 0 0 0.2167 1.9922 0.6386 H 0 0 0 0 0 0 -1.7975 0.8668 1.5792 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03867509 > -29.7202 > 0.000141296 > 1 > ZINC03867509-682 $$$$ ZINC03867509 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.5236 5.8781 7.8789 C 0 0 0 0 0 0 -1.9600 6.0245 6.5829 O 0 0 0 0 0 0 -2.2641 5.0766 5.6314 C 0 0 0 0 0 0 -3.1424 3.9846 5.8426 C 0 0 0 0 0 0 -3.3975 3.0652 4.8064 C 0 0 0 0 0 0 -2.7817 3.2235 3.5512 C 0 0 0 0 0 0 -1.9000 4.3028 3.3325 C 0 0 0 0 0 0 -1.6516 5.2247 4.3714 C 0 0 0 0 0 0 -1.2904 4.4859 2.0723 N 0 0 0 0 0 0 -1.4110 5.6279 1.3106 C 0 0 0 0 0 0 -0.7094 5.4185 0.1496 C 0 0 0 0 0 0 -0.5277 3.5987 1.4093 C 0 0 0 0 0 0 -0.0457 1.9828 1.9843 S 0 0 0 0 0 0 0.2849 0.9235 0.5282 C 0 0 0 0 0 0 -0.1153 1.5086 -0.8151 C 0 0 0 0 0 0 -1.3372 1.5363 -1.0453 O 0 0 0 0 0 0 -3.6127 5.9312 7.8486 H 0 0 0 0 0 0 -2.2199 4.9385 8.3426 H 0 0 0 0 0 0 -2.1726 6.6884 8.5178 H 0 0 0 0 0 0 -3.6342 3.8285 6.7911 H 0 0 0 0 0 0 -4.0676 2.2340 4.9752 H 0 0 0 0 0 0 -2.9856 2.5110 2.7624 H 0 0 0 0 0 0 -0.9776 6.0543 4.2149 H 0 0 0 0 0 0 -2.0004 6.4742 1.6345 H 0 0 0 0 0 0 -0.5685 6.0248 -0.7354 H 0 0 0 0 0 0 -0.2341 -0.0258 0.6589 H 0 0 0 0 0 0 1.3495 0.6922 0.4979 H 0 0 0 0 0 0 0.7047 2.3264 -1.2944 O 0 5 0 0 0 0 -0.1683 4.1734 0.2630 N 0 3 0 0 0 0 0.2742 3.6012 -0.4915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 29 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 29 30 1 0 0 0 M CHG 2 28 -1 29 1 M END > ZINC03867509 > -67.8443 > 0.000116547 > 1 > ZINC03867509-683 $$$$ ZINC03867576 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.6279 -2.2510 -0.6050 C 0 0 0 0 0 0 1.3583 -2.8197 -0.3798 C 0 0 0 0 0 0 0.2644 -1.9995 -0.0316 C 0 0 0 0 0 0 0.4131 -0.6013 0.0958 C 0 0 0 0 0 0 1.6935 -0.0582 -0.1364 C 0 0 0 0 0 0 2.7995 -0.8588 -0.4816 C 0 0 0 0 0 0 1.8592 1.3406 -0.0014 C 0 0 0 0 0 0 2.9296 2.1311 -0.1223 N 0 0 0 0 0 0 2.4914 3.4281 0.1402 C 0 0 0 0 0 0 1.1511 3.4504 0.4140 C 0 0 0 0 0 0 0.7448 2.1313 0.3304 N 0 0 0 0 0 0 -0.5045 1.5163 0.5110 C 0 0 0 0 0 0 -0.6315 0.1686 0.4342 N 0 0 0 0 0 0 0.1174 4.8190 0.8026 S 0 0 0 0 0 0 -1.1382 4.8308 -0.5060 C 0 0 0 0 0 0 -2.4757 5.4072 -0.0132 C 0 0 0 0 0 0 -3.6756 4.9986 -0.8979 C 0 0 0 0 0 0 -4.5396 3.8446 -0.3330 C 0 0 0 0 0 0 -3.7460 2.5601 -0.1090 C 0 0 0 0 0 0 -3.0697 2.1121 -1.0589 O 0 0 0 0 0 0 3.4666 -2.8771 -0.8718 H 0 0 0 0 0 0 1.2186 -3.8862 -0.4744 H 0 0 0 0 0 0 -0.7064 -2.4425 0.1376 H 0 0 0 0 0 0 3.7635 -0.4005 -0.6487 H 0 0 0 0 0 0 3.1820 4.2576 0.1064 H 0 0 0 0 0 0 -1.3343 2.1254 0.8216 H 0 0 0 0 0 0 -0.7654 5.3952 -1.3602 H 0 0 0 0 0 0 -1.2662 3.8126 -0.8629 H 0 0 0 0 0 0 -2.6621 5.0902 1.0142 H 0 0 0 0 0 0 -2.3925 6.4933 0.0221 H 0 0 0 0 0 0 -4.3253 5.8639 -1.0225 H 0 0 0 0 0 0 -3.3340 4.7410 -1.9016 H 0 0 0 0 0 0 -4.9962 4.1428 0.6107 H 0 0 0 0 0 0 -5.3547 3.6158 -1.0181 H 0 0 0 0 0 0 -3.7223 2.0899 1.0470 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03867576 > -47.9473 > 9.4658e-05 > 1 > ZINC03867576-684 $$$$ ZINC03867576 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5422 -1.2784 -2.2379 C 0 0 0 0 0 0 1.2915 -2.3258 -1.3311 C 0 0 0 0 0 0 0.9119 -2.0376 -0.0048 C 0 0 0 0 0 0 0.7811 -0.7048 0.4379 C 0 0 0 0 0 0 1.0542 0.3380 -0.4809 C 0 0 0 0 0 0 1.4233 0.0583 -1.8137 C 0 0 0 0 0 0 0.9257 1.6548 0.0187 C 0 0 0 0 0 0 0.8240 3.8592 0.2406 C 0 0 0 0 0 0 0.3777 3.2700 1.3976 C 0 0 0 0 0 0 0.5259 1.9240 1.2487 N 0 0 0 0 0 0 0.2426 0.8573 2.1143 C 0 0 0 0 0 0 0.3960 -0.4283 1.7065 N 0 0 0 0 0 0 -0.4286 4.1550 2.6820 S 0 0 0 0 0 0 -2.1871 4.2182 2.1806 C 0 0 0 0 0 0 -2.4179 4.6421 0.7110 C 0 0 0 0 0 0 -2.6536 3.4588 -0.2610 C 0 0 0 0 0 0 -2.6175 3.8252 -1.7669 C 0 0 0 0 0 0 -1.1863 3.9321 -2.2823 C 0 0 0 0 0 0 -0.5723 4.9932 -2.0590 O 0 0 0 0 0 0 1.8170 -1.4981 -3.2605 H 0 0 0 0 0 0 1.3791 -3.3529 -1.6561 H 0 0 0 0 0 0 0.7099 -2.8492 0.6792 H 0 0 0 0 0 0 1.5969 0.8606 -2.5179 H 0 0 0 0 0 0 0.7973 4.8874 -0.0998 H 0 0 0 0 0 0 -0.1103 1.0678 3.1150 H 0 0 0 0 0 0 -2.6584 3.2551 2.3792 H 0 0 0 0 0 0 -2.6758 4.9359 2.8405 H 0 0 0 0 0 0 -3.3021 5.2794 0.6671 H 0 0 0 0 0 0 -1.6040 5.2811 0.3694 H 0 0 0 0 0 0 -1.9321 2.6641 -0.0777 H 0 0 0 0 0 0 -3.6245 3.0163 -0.0385 H 0 0 0 0 0 0 -3.1183 3.0528 -2.3508 H 0 0 0 0 0 0 -3.1469 4.7580 -1.9609 H 0 0 0 0 0 0 -0.6018 2.8787 -2.6240 O 0 5 0 0 0 0 1.0887 2.8148 -0.6115 N 0 3 0 0 0 0 0.8829 2.9184 -1.6191 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 10 1 0 0 0 7 35 2 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03867576 > -75.0847 > 0.000131086 > 1 > ZINC03867576-685 $$$$ ZINC03868899 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8805 2.6423 2.2374 C 0 0 0 0 0 0 -3.3763 1.8222 1.0584 C 0 0 0 0 0 0 -4.6511 1.2200 1.1399 C 0 0 0 0 0 0 -5.1397 0.4326 0.0808 C 0 0 0 0 0 0 -4.3536 0.2395 -1.0691 C 0 0 0 0 0 0 -3.0832 0.8394 -1.1575 C 0 0 0 0 0 0 -2.5852 1.6402 -0.1076 C 0 0 0 0 0 0 -1.2497 2.2280 -0.2688 C 0 0 0 0 0 0 -0.1045 1.6017 -0.6936 C 0 0 0 0 0 0 0.8793 2.5751 -0.7046 N 0 0 0 0 0 0 2.2031 2.6433 -0.9996 C 0 0 0 0 0 0 2.7710 3.8833 -0.8626 C 0 0 0 0 0 0 1.5036 4.9699 -0.3175 S 0 0 0 0 0 0 0.2495 3.7318 -0.2953 C 0 0 0 0 0 0 -1.0183 3.5846 -0.0236 N 0 0 0 0 0 0 4.1910 4.3417 -1.0843 C 0 0 0 0 0 0 4.9248 3.6412 -2.2376 C 0 0 0 0 0 0 4.9897 2.3902 -2.2110 O 0 0 0 0 0 0 -2.9239 3.7054 1.9992 H 0 0 0 0 0 0 -3.4824 2.4683 3.1289 H 0 0 0 0 0 0 -1.8478 2.3873 2.4773 H 0 0 0 0 0 0 -5.2604 1.3581 2.0209 H 0 0 0 0 0 0 -6.1158 -0.0242 0.1520 H 0 0 0 0 0 0 -4.7225 -0.3643 -1.8848 H 0 0 0 0 0 0 -2.4836 0.6959 -2.0446 H 0 0 0 0 0 0 0.1097 0.5859 -0.9807 H 0 0 0 0 0 0 2.7494 1.7719 -1.3392 H 0 0 0 0 0 0 4.2079 5.4152 -1.2717 H 0 0 0 0 0 0 4.7747 4.1777 -0.1799 H 0 0 0 0 0 0 5.4324 4.3722 -3.1151 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03868899 > 16.6532 > 5.46652e-05 > 1 > ZINC03868899-686 $$$$ ZINC03868899 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.8839 2.8429 2.0479 C 0 0 0 0 0 0 -3.3658 1.8965 0.9599 C 0 0 0 0 0 0 -4.6845 1.3977 1.0266 C 0 0 0 0 0 0 -5.1586 0.5006 0.0513 C 0 0 0 0 0 0 -4.3156 0.0930 -0.9982 C 0 0 0 0 0 0 -3.0001 0.5876 -1.0734 C 0 0 0 0 0 0 -2.5197 1.4933 -0.1047 C 0 0 0 0 0 0 -1.1534 1.9889 -0.2337 C 0 0 0 0 0 0 0.0680 1.3308 -0.1422 C 0 0 0 0 0 0 1.0757 2.2791 -0.3776 N 0 0 0 0 0 0 2.4322 2.3889 -0.4612 C 0 0 0 0 0 0 2.8815 3.6536 -0.7712 C 0 0 0 0 0 0 1.4910 4.7237 -0.9342 S 0 0 0 0 0 0 0.3717 3.4235 -0.5973 C 0 0 0 0 0 0 4.2707 4.1372 -1.0233 C 0 0 0 0 0 0 4.3587 4.6404 -2.4559 C 0 0 0 0 0 0 3.9136 5.7879 -2.6680 O 0 0 0 0 0 0 -2.8538 3.8685 1.6804 H 0 0 0 0 0 0 -3.5487 2.8183 2.9123 H 0 0 0 0 0 0 -1.8883 2.5666 2.3965 H 0 0 0 0 0 0 -5.3427 1.6954 1.8309 H 0 0 0 0 0 0 -6.1694 0.1220 0.1105 H 0 0 0 0 0 0 -4.6796 -0.5972 -1.7463 H 0 0 0 0 0 0 -2.3627 0.2736 -1.8882 H 0 0 0 0 0 0 0.2990 0.2928 0.0572 H 0 0 0 0 0 0 3.0826 1.5318 -0.3503 H 0 0 0 0 0 0 4.5270 4.9514 -0.3459 H 0 0 0 0 0 0 5.0022 3.3435 -0.8753 H 0 0 0 0 0 0 4.7439 3.8181 -3.3105 O 0 5 0 0 0 0 -0.9467 3.3236 -0.5332 N 0 3 0 0 0 0 -1.6406 4.0402 -0.7035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 30 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 29 -1 30 1 M END > ZINC03868899 > -10.9684 > 0.000134732 > 1 > ZINC03868899-687 $$$$ ZINC03868900 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.6223 -11.3396 -0.6249 C 0 0 0 0 0 0 0.5804 -10.2867 0.4626 C 0 0 0 0 0 0 0.8110 -10.6424 1.8065 C 0 0 0 0 0 0 0.7683 -9.6569 2.8104 C 0 0 0 0 0 0 0.4940 -8.3168 2.4735 C 0 0 0 0 0 0 0.2582 -7.9452 1.1313 C 0 0 0 0 0 0 0.3038 -8.9435 0.1315 C 0 0 0 0 0 0 -0.0292 -6.5435 0.7902 C 0 0 0 0 0 0 -0.1244 -5.4601 1.6313 C 0 0 0 0 0 0 -0.4095 -4.3720 0.8247 N 0 0 0 0 0 0 -0.6292 -3.0427 0.9951 C 0 0 0 0 0 0 -0.8758 -2.3373 -0.1540 C 0 0 0 0 0 0 -0.8218 -3.4860 -1.4813 S 0 0 0 0 0 0 -0.4641 -4.8752 -0.4572 C 0 0 0 0 0 0 -0.2508 -6.1599 -0.5372 N 0 0 0 0 0 0 -1.1700 -0.8724 -0.3618 C 0 0 0 0 0 0 -0.4393 0.0781 0.5984 C 0 0 0 0 0 0 -0.5867 -0.1108 1.8283 O 0 0 0 0 0 0 -0.3812 -11.7192 -0.8177 H 0 0 0 0 0 0 1.0151 -10.9201 -1.5516 H 0 0 0 0 0 0 1.2596 -12.1759 -0.3369 H 0 0 0 0 0 0 1.0210 -11.6681 2.0723 H 0 0 0 0 0 0 0.9462 -9.9266 3.8408 H 0 0 0 0 0 0 0.4655 -7.5718 3.2535 H 0 0 0 0 0 0 0.1245 -8.6723 -0.8989 H 0 0 0 0 0 0 -0.0203 -5.3421 2.6963 H 0 0 0 0 0 0 -0.5868 -2.5866 1.9765 H 0 0 0 0 0 0 -2.2379 -0.6931 -0.2470 H 0 0 0 0 0 0 -0.9176 -0.5859 -1.3827 H 0 0 0 0 0 0 0.2354 0.9962 0.0846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03868900 > 12.036 > 0.000158447 > 1 > ZINC03868900-688 $$$$ ZINC03868900 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.7020 -11.2276 -0.6827 C 0 0 0 0 0 0 0.6227 -10.2160 0.4429 C 0 0 0 0 0 0 0.8731 -10.6181 1.7701 C 0 0 0 0 0 0 0.7894 -9.6824 2.8178 C 0 0 0 0 0 0 0.4553 -8.3426 2.5423 C 0 0 0 0 0 0 0.2052 -7.9286 1.2167 C 0 0 0 0 0 0 0.2882 -8.8737 0.1690 C 0 0 0 0 0 0 -0.1361 -6.5329 0.9446 C 0 0 0 0 0 0 -0.8749 -5.6157 1.6866 C 0 0 0 0 0 0 -0.8781 -4.4025 0.9811 N 0 0 0 0 0 0 -1.3470 -3.1249 1.0669 C 0 0 0 0 0 0 -0.9805 -2.3138 0.0157 C 0 0 0 0 0 0 -0.0183 -3.2584 -1.1185 S 0 0 0 0 0 0 -0.1372 -4.6911 -0.1230 C 0 0 0 0 0 0 -1.2308 -0.8583 -0.1986 C 0 0 0 0 0 0 0.1059 -0.1331 -0.2249 C 0 0 0 0 0 0 0.7493 -0.1964 -1.2936 O 0 0 0 0 0 0 -0.2713 -11.6932 -0.8404 H 0 0 0 0 0 0 1.0125 -10.7553 -1.6151 H 0 0 0 0 0 0 1.4223 -12.0131 -0.4506 H 0 0 0 0 0 0 1.1282 -11.6453 1.9912 H 0 0 0 0 0 0 0.9846 -9.9941 3.8343 H 0 0 0 0 0 0 0.4051 -7.6346 3.3568 H 0 0 0 0 0 0 0.0786 -8.5821 -0.8496 H 0 0 0 0 0 0 -1.3826 -5.7169 2.6363 H 0 0 0 0 0 0 -1.9070 -2.7780 1.9247 H 0 0 0 0 0 0 -1.8518 -0.4398 0.5928 H 0 0 0 0 0 0 -1.7442 -0.6880 -1.1445 H 0 0 0 0 0 0 0.4984 0.3475 0.8566 O 0 5 0 0 0 0 0.3343 -5.9249 -0.2078 N 0 3 0 0 0 0 0.9388 -6.3128 -0.9202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 30 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 29 -1 30 1 M END > ZINC03868900 > -13.5622 > 0.000140861 > 1 > ZINC03868900-689 $$$$ ZINC03868902 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1562 -12.3609 3.4572 C 0 0 0 0 0 0 0.7999 -11.9849 2.1355 O 0 0 0 0 0 0 0.5808 -10.6488 1.8791 C 0 0 0 0 0 0 0.2390 -10.2982 0.5587 C 0 0 0 0 0 0 -0.0021 -8.9557 0.2074 C 0 0 0 0 0 0 0.0934 -7.9305 1.1736 C 0 0 0 0 0 0 0.4355 -8.2802 2.4974 C 0 0 0 0 0 0 0.6775 -9.6226 2.8508 C 0 0 0 0 0 0 -0.1579 -6.5257 0.8186 C 0 0 0 0 0 0 -0.1506 -5.4215 1.6374 C 0 0 0 0 0 0 -0.4434 -4.3401 0.8246 N 0 0 0 0 0 0 -0.5949 -2.9993 0.9768 C 0 0 0 0 0 0 -0.8875 -2.3086 -0.1703 C 0 0 0 0 0 0 -0.9717 -3.4870 -1.4699 S 0 0 0 0 0 0 -0.6052 -4.8682 -0.4380 C 0 0 0 0 0 0 -0.4522 -6.1626 -0.4999 N 0 0 0 0 0 0 -1.1318 -0.8367 -0.3937 C 0 0 0 0 0 0 -0.3045 0.1002 0.4994 C 0 0 0 0 0 0 -0.3843 -0.0577 1.7398 O 0 0 0 0 0 0 0.3706 -12.1053 4.1695 H 0 0 0 0 0 0 1.2990 -13.4406 3.4977 H 0 0 0 0 0 0 2.0918 -11.8927 3.7660 H 0 0 0 0 0 0 0.1613 -11.0676 -0.1947 H 0 0 0 0 0 0 -0.2622 -8.7129 -0.8126 H 0 0 0 0 0 0 0.5163 -7.5145 3.2533 H 0 0 0 0 0 0 0.9363 -9.8357 3.8759 H 0 0 0 0 0 0 0.0292 -5.2838 2.6899 H 0 0 0 0 0 0 -0.4679 -2.5244 1.9419 H 0 0 0 0 0 0 -2.1822 -0.6088 -0.2194 H 0 0 0 0 0 0 -0.9297 -0.5823 -1.4341 H 0 0 0 0 0 0 0.3765 0.9771 -0.0745 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868902 > 11.6339 > 8.09307e-05 > 1 > ZINC03868902-690 $$$$ ZINC03868902 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.2557 -12.3734 3.3660 C 0 0 0 0 0 0 0.9086 -11.9439 2.0573 O 0 0 0 0 0 0 0.6350 -10.6091 1.8604 C 0 0 0 0 0 0 0.3096 -10.2135 0.5488 C 0 0 0 0 0 0 0.0167 -8.8690 0.2504 C 0 0 0 0 0 0 0.0438 -7.8921 1.2690 C 0 0 0 0 0 0 0.3639 -8.2831 2.5857 C 0 0 0 0 0 0 0.6594 -9.6284 2.8821 C 0 0 0 0 0 0 -0.2546 -6.4901 0.9772 C 0 0 0 0 0 0 -0.9032 -5.5213 1.7377 C 0 0 0 0 0 0 -0.8991 -4.3281 0.9990 N 0 0 0 0 0 0 -1.3040 -3.0285 1.0783 C 0 0 0 0 0 0 -0.9693 -2.2623 -0.0161 C 0 0 0 0 0 0 -0.1265 -3.2782 -1.1824 S 0 0 0 0 0 0 -0.2453 -4.6787 -0.1415 C 0 0 0 0 0 0 -1.1595 -0.8015 -0.2512 C 0 0 0 0 0 0 0.2090 -0.1408 -0.3096 C 0 0 0 0 0 0 0.8414 -0.2711 -1.3787 O 0 0 0 0 0 0 0.4451 -12.1928 4.0732 H 0 0 0 0 0 0 1.4479 -13.4462 3.3532 H 0 0 0 0 0 0 2.1622 -11.8809 3.7204 H 0 0 0 0 0 0 0.2826 -10.9572 -0.2350 H 0 0 0 0 0 0 -0.2443 -8.6074 -0.7642 H 0 0 0 0 0 0 0.3987 -7.5516 3.3799 H 0 0 0 0 0 0 0.9048 -9.8835 3.9019 H 0 0 0 0 0 0 -1.3521 -5.5725 2.7205 H 0 0 0 0 0 0 -1.7884 -2.6325 1.9607 H 0 0 0 0 0 0 -1.7489 -0.3428 0.5421 H 0 0 0 0 0 0 -1.6788 -0.6235 -1.1924 H 0 0 0 0 0 0 0.6308 0.3570 0.7530 O 0 5 0 0 0 0 0.1648 -5.9346 -0.2210 N 0 3 0 0 0 0 0.7036 -6.3666 -0.9605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868902 > -12.4 > 0.000105064 > 1 > ZINC03868902-691 $$$$ ZINC03868903 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8747 -12.5667 -0.1815 C 0 0 0 0 0 0 0.5873 -11.2119 -0.4909 O 0 0 0 0 0 0 0.5815 -10.2959 0.5392 C 0 0 0 0 0 0 0.8320 -10.6220 1.8949 C 0 0 0 0 0 0 0.8047 -9.6192 2.8821 C 0 0 0 0 0 0 0.5279 -8.2855 2.5283 C 0 0 0 0 0 0 0.2758 -7.9389 1.1837 C 0 0 0 0 0 0 0.3060 -8.9552 0.2020 C 0 0 0 0 0 0 -0.0145 -6.5437 0.8227 C 0 0 0 0 0 0 -0.1519 -5.4564 1.6527 C 0 0 0 0 0 0 -0.4181 -4.3765 0.8289 N 0 0 0 0 0 0 -0.6575 -3.0488 0.9831 C 0 0 0 0 0 0 -0.8678 -2.3523 -0.1786 C 0 0 0 0 0 0 -0.7530 -3.5082 -1.4959 S 0 0 0 0 0 0 -0.4199 -4.8879 -0.4508 C 0 0 0 0 0 0 -0.1908 -6.1710 -0.5140 N 0 0 0 0 0 0 -1.1684 -0.8915 -0.4061 C 0 0 0 0 0 0 -0.4947 0.0712 0.5835 C 0 0 0 0 0 0 -0.6955 -0.1161 1.8061 O 0 0 0 0 0 0 0.1353 -12.9842 0.5032 H 0 0 0 0 0 0 0.8468 -13.1576 -1.0969 H 0 0 0 0 0 0 1.8707 -12.6740 0.2501 H 0 0 0 0 0 0 1.0477 -11.6327 2.2035 H 0 0 0 0 0 0 0.9973 -9.8718 3.9142 H 0 0 0 0 0 0 0.5124 -7.5264 3.2954 H 0 0 0 0 0 0 0.1148 -8.7055 -0.8314 H 0 0 0 0 0 0 -0.0897 -5.3298 2.7200 H 0 0 0 0 0 0 -0.6571 -2.5869 1.9627 H 0 0 0 0 0 0 -2.2424 -0.7241 -0.3427 H 0 0 0 0 0 0 -0.8711 -0.6061 -1.4151 H 0 0 0 0 0 0 0.1912 0.9964 0.0982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868903 > 11.8517 > 8.36179e-05 > 1 > ZINC03868903-692 $$$$ ZINC03868903 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0157 -12.4416 -0.2917 C 0 0 0 0 0 0 0.6835 -11.0821 -0.5366 O 0 0 0 0 0 0 0.6167 -10.2254 0.5393 C 0 0 0 0 0 0 0.8595 -10.6062 1.8817 C 0 0 0 0 0 0 0.7638 -9.6564 2.9165 C 0 0 0 0 0 0 0.4283 -8.3212 2.6241 C 0 0 0 0 0 0 0.1880 -7.9255 1.2921 C 0 0 0 0 0 0 0.2822 -8.8859 0.2606 C 0 0 0 0 0 0 -0.1527 -6.5342 0.9944 C 0 0 0 0 0 0 -0.8560 -5.5907 1.7382 C 0 0 0 0 0 0 -0.8759 -4.3967 1.0013 N 0 0 0 0 0 0 -1.3300 -3.1129 1.0712 C 0 0 0 0 0 0 -0.9954 -2.3329 -0.0133 C 0 0 0 0 0 0 -0.0856 -3.3148 -1.1580 S 0 0 0 0 0 0 -0.1801 -4.7208 -0.1220 C 0 0 0 0 0 0 -1.2334 -0.8797 -0.2519 C 0 0 0 0 0 0 0.1094 -0.1661 -0.2584 C 0 0 0 0 0 0 0.7895 -0.2753 -1.3004 O 0 0 0 0 0 0 0.2808 -12.9217 0.3559 H 0 0 0 0 0 0 1.0264 -12.9855 -1.2363 H 0 0 0 0 0 0 2.0071 -12.5363 0.1536 H 0 0 0 0 0 0 1.1203 -11.6204 2.1444 H 0 0 0 0 0 0 0.9530 -9.9548 3.9379 H 0 0 0 0 0 0 0.3706 -7.6035 3.4299 H 0 0 0 0 0 0 0.0834 -8.6146 -0.7653 H 0 0 0 0 0 0 -1.3287 -5.6598 2.7086 H 0 0 0 0 0 0 -1.8514 -2.7366 1.9411 H 0 0 0 0 0 0 -1.8693 -0.4474 0.5201 H 0 0 0 0 0 0 -1.7242 -0.7185 -1.2113 H 0 0 0 0 0 0 0.4670 0.3540 0.8170 O 0 5 0 0 0 0 0.2771 -5.9609 -0.1920 N 0 3 0 0 0 0 0.8471 -6.3731 -0.9195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868903 > -13.2718 > 8.55151e-05 > 1 > ZINC03868903-693 $$$$ ZINC03868904 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.2711 4.5990 -0.1981 C 0 0 0 0 0 0 -3.2358 3.6301 -0.2008 O 0 0 0 0 0 0 -3.5661 2.3032 -0.0124 C 0 0 0 0 0 0 -4.9066 1.8369 0.0026 C 0 0 0 0 0 0 -5.1923 0.4678 0.1637 C 0 0 0 0 0 0 -4.1441 -0.4574 0.3076 C 0 0 0 0 0 0 -2.8117 -0.0072 0.2948 C 0 0 0 0 0 0 -2.5137 1.3636 0.1453 C 0 0 0 0 0 0 -1.1022 1.7618 0.1436 C 0 0 0 0 0 0 -0.0798 1.2324 -0.6058 C 0 0 0 0 0 0 1.0611 1.9192 -0.2281 N 0 0 0 0 0 0 2.3780 1.9105 -0.5602 C 0 0 0 0 0 0 3.1587 2.8145 0.1126 C 0 0 0 0 0 0 2.1016 3.6820 1.2150 S 0 0 0 0 0 0 0.6455 2.8102 0.7392 C 0 0 0 0 0 0 -0.6285 2.7482 1.0136 N 0 0 0 0 0 0 4.6405 3.0881 0.0311 C 0 0 0 0 0 0 5.2710 2.8649 -1.3521 C 0 0 0 0 0 0 5.1151 1.7439 -1.8897 O 0 0 0 0 0 0 -3.8292 5.5927 -0.2709 H 0 0 0 0 0 0 -4.9372 4.4713 -1.0521 H 0 0 0 0 0 0 -4.8502 4.5624 0.7255 H 0 0 0 0 0 0 -5.7378 2.5131 -0.1174 H 0 0 0 0 0 0 -6.2173 0.1279 0.1718 H 0 0 0 0 0 0 -4.3580 -1.5092 0.4292 H 0 0 0 0 0 0 -2.0033 -0.7141 0.4113 H 0 0 0 0 0 0 -0.0469 0.4657 -1.3612 H 0 0 0 0 0 0 2.7616 1.2393 -1.3187 H 0 0 0 0 0 0 4.8427 4.1150 0.3352 H 0 0 0 0 0 0 5.1699 2.4489 0.7359 H 0 0 0 0 0 0 5.9245 3.8132 -1.8378 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868904 > 30.6973 > 8.79914e-05 > 1 > ZINC03868904-694 $$$$ ZINC03868904 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1722 4.6135 -0.2654 C 0 0 0 0 0 0 -3.1568 3.6320 -0.0867 O 0 0 0 0 0 0 -3.5234 2.2999 0.0029 C 0 0 0 0 0 0 -4.8837 1.8934 0.0123 C 0 0 0 0 0 0 -5.2351 0.5357 0.1052 C 0 0 0 0 0 0 -4.2334 -0.4426 0.1915 C 0 0 0 0 0 0 -2.8815 -0.0586 0.1850 C 0 0 0 0 0 0 -2.5053 1.3019 0.0920 C 0 0 0 0 0 0 -1.0598 1.6141 0.0912 C 0 0 0 0 0 0 0.0584 0.7787 0.1026 C 0 0 0 0 0 0 1.2057 1.5886 0.0883 N 0 0 0 0 0 0 2.5668 1.5048 0.0733 C 0 0 0 0 0 0 3.2100 2.7221 0.0313 C 0 0 0 0 0 0 1.9995 4.0021 0.0312 S 0 0 0 0 0 0 0.6893 2.8451 0.0717 C 0 0 0 0 0 0 4.6667 3.0271 -0.0739 C 0 0 0 0 0 0 4.9275 3.7034 -1.4110 C 0 0 0 0 0 0 4.6261 4.9130 -1.4884 O 0 0 0 0 0 0 -3.7110 5.5965 -0.3625 H 0 0 0 0 0 0 -4.7496 4.4330 -1.1734 H 0 0 0 0 0 0 -4.8460 4.6527 0.5916 H 0 0 0 0 0 0 -5.6921 2.6056 -0.0499 H 0 0 0 0 0 0 -6.2763 0.2453 0.1100 H 0 0 0 0 0 0 -4.5028 -1.4872 0.2625 H 0 0 0 0 0 0 -2.1348 -0.8343 0.2538 H 0 0 0 0 0 0 0.1445 -0.2987 0.1054 H 0 0 0 0 0 0 3.0813 0.5542 0.0361 H 0 0 0 0 0 0 4.9819 3.6954 0.7269 H 0 0 0 0 0 0 5.2695 2.1223 -0.0033 H 0 0 0 0 0 0 5.3028 2.9651 -2.3432 O 0 5 0 0 0 0 -0.6291 2.9283 0.0732 N 0 3 0 0 0 0 -1.2282 3.7474 0.0326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868904 > -8.69895 > 5.88006e-05 > 1 > ZINC03868904-695 $$$$ ZINC03868906 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8623 -0.6977 -0.3522 C 0 0 0 0 0 0 2.4001 -0.2928 -0.1572 C 0 0 0 0 0 0 2.3256 1.1244 -0.1665 O 0 0 0 0 0 0 1.0923 1.7174 0.0020 C 0 0 0 0 0 0 -0.1187 1.0022 0.1727 C 0 0 0 0 0 0 -1.3334 1.6937 0.3377 C 0 0 0 0 0 0 -1.3525 3.1009 0.3336 C 0 0 0 0 0 0 -0.1578 3.8328 0.1654 C 0 0 0 0 0 0 1.0552 3.1265 0.0006 C 0 0 0 0 0 0 -0.1865 5.3026 0.1604 C 0 0 0 0 0 0 -1.2765 6.1369 0.2368 C 0 0 0 0 0 0 -0.7757 7.4266 0.1956 N 0 0 0 0 0 0 -1.2813 8.6866 0.2239 C 0 0 0 0 0 0 -0.3523 9.6925 0.1632 C 0 0 0 0 0 0 1.2245 8.9266 0.0541 S 0 0 0 0 0 0 0.5915 7.2822 0.1000 C 0 0 0 0 0 0 0.9973 6.0425 0.0699 N 0 0 0 0 0 0 -0.5272 11.1910 0.1602 C 0 0 0 0 0 0 -1.7006 11.7088 1.0059 C 0 0 0 0 0 0 -2.8402 11.2473 0.7646 O 0 0 0 0 0 0 3.9720 -1.7819 -0.3522 H 0 0 0 0 0 0 4.2468 -0.3193 -1.2995 H 0 0 0 0 0 0 4.4860 -0.2953 0.4462 H 0 0 0 0 0 0 2.0334 -0.6871 0.7917 H 0 0 0 0 0 0 1.7930 -0.7111 -0.9615 H 0 0 0 0 0 0 -0.1432 -0.0760 0.1813 H 0 0 0 0 0 0 -2.2540 1.1447 0.4686 H 0 0 0 0 0 0 -2.2910 3.6181 0.4634 H 0 0 0 0 0 0 1.9781 3.6726 -0.1296 H 0 0 0 0 0 0 -2.3358 5.9622 0.3164 H 0 0 0 0 0 0 -2.3463 8.8638 0.3101 H 0 0 0 0 0 0 0.3854 11.6701 0.5143 H 0 0 0 0 0 0 -0.6823 11.5399 -0.8595 H 0 0 0 0 0 0 -1.4412 12.5790 1.8646 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03868906 > 10.1951 > 0.000114033 > 1 > ZINC03868906-696 $$$$ ZINC03868906 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9177 -0.5510 -0.2182 C 0 0 0 0 0 0 2.4370 -0.2007 -0.0622 C 0 0 0 0 0 0 2.3045 1.2131 -0.1112 O 0 0 0 0 0 0 1.0449 1.7567 0.0093 C 0 0 0 0 0 0 -0.1408 1.0016 0.1820 C 0 0 0 0 0 0 -1.3851 1.6507 0.2928 C 0 0 0 0 0 0 -1.4595 3.0550 0.2350 C 0 0 0 0 0 0 -0.2875 3.8211 0.0679 C 0 0 0 0 0 0 0.9561 3.1613 -0.0466 C 0 0 0 0 0 0 -0.3709 5.2809 0.0166 C 0 0 0 0 0 0 -1.3710 6.1183 -0.4698 C 0 0 0 0 0 0 -0.9599 7.4424 -0.2528 N 0 0 0 0 0 0 -1.3784 8.7275 -0.4332 C 0 0 0 0 0 0 -0.5051 9.6806 0.0417 C 0 0 0 0 0 0 0.9049 8.8700 0.7180 S 0 0 0 0 0 0 0.2507 7.2905 0.3491 C 0 0 0 0 0 0 -0.6541 11.1636 0.1035 C 0 0 0 0 0 0 -0.7378 11.5796 1.5638 C 0 0 0 0 0 0 0.3410 11.6143 2.1924 O 0 0 0 0 0 0 4.0692 -1.6301 -0.1869 H 0 0 0 0 0 0 4.3077 -0.1854 -1.1683 H 0 0 0 0 0 0 4.5108 -0.1063 0.5811 H 0 0 0 0 0 0 2.0678 -0.5858 0.8896 H 0 0 0 0 0 0 1.8639 -0.6657 -0.8659 H 0 0 0 0 0 0 -0.1234 -0.0768 0.2321 H 0 0 0 0 0 0 -2.2848 1.0669 0.4268 H 0 0 0 0 0 0 -2.4219 3.5364 0.3334 H 0 0 0 0 0 0 1.8665 3.7222 -0.1956 H 0 0 0 0 0 0 -2.3210 5.8943 -0.9357 H 0 0 0 0 0 0 -2.3462 8.9604 -0.8567 H 0 0 0 0 0 0 0.1999 11.6596 -0.3570 H 0 0 0 0 0 0 -1.5499 11.4969 -0.4196 H 0 0 0 0 0 0 -1.8832 11.7234 2.0353 O 0 5 0 0 0 0 0.6585 6.0461 0.5415 N 0 3 0 0 0 0 1.5010 5.7328 1.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03868906 > -15.0558 > 5.64822e-05 > 1 > ZINC03868906-697 $$$$ ZINC03868907 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.3500 -13.8414 3.5882 C 0 0 0 0 0 0 1.1492 -12.3255 3.5467 C 0 0 0 0 0 0 0.8139 -11.9558 2.2177 O 0 0 0 0 0 0 0.5923 -10.6225 1.9478 C 0 0 0 0 0 0 0.2716 -10.2842 0.6190 C 0 0 0 0 0 0 0.0294 -8.9459 0.2526 C 0 0 0 0 0 0 0.1026 -7.9125 1.2119 C 0 0 0 0 0 0 0.4237 -8.2497 2.5442 C 0 0 0 0 0 0 0.6667 -9.5879 2.9126 C 0 0 0 0 0 0 -0.1500 -6.5120 0.8412 C 0 0 0 0 0 0 -0.1619 -5.4012 1.6508 C 0 0 0 0 0 0 -0.4469 -4.3279 0.8245 N 0 0 0 0 0 0 -0.6078 -2.9868 0.9631 C 0 0 0 0 0 0 -0.8853 -2.3071 -0.1943 C 0 0 0 0 0 0 -0.9418 -3.4965 -1.4853 S 0 0 0 0 0 0 -0.5852 -4.8672 -0.4362 C 0 0 0 0 0 0 -0.4245 -6.1613 -0.4849 N 0 0 0 0 0 0 -1.1336 -0.8384 -0.4339 C 0 0 0 0 0 0 -0.3260 0.1103 0.4647 C 0 0 0 0 0 0 -0.4252 -0.0379 1.7050 O 0 0 0 0 0 0 0.4414 -14.3621 3.2854 H 0 0 0 0 0 0 2.1511 -14.1456 2.9144 H 0 0 0 0 0 0 1.6102 -14.1738 4.5929 H 0 0 0 0 0 0 2.0663 -11.8251 3.8614 H 0 0 0 0 0 0 0.3501 -12.0422 4.2337 H 0 0 0 0 0 0 0.2111 -11.0602 -0.1293 H 0 0 0 0 0 0 -0.2143 -8.7128 -0.7737 H 0 0 0 0 0 0 0.4873 -7.4776 3.2951 H 0 0 0 0 0 0 0.9089 -9.7911 3.9437 H 0 0 0 0 0 0 -0.0001 -5.2539 2.7050 H 0 0 0 0 0 0 -0.4992 -2.5033 1.9262 H 0 0 0 0 0 0 -2.1880 -0.6148 -0.2787 H 0 0 0 0 0 0 -0.9159 -0.5915 -1.4729 H 0 0 0 0 0 0 0.3593 0.9863 -0.1052 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03868907 > 9.99142 > 9.05013e-05 > 1 > ZINC03868907-698 $$$$ ZINC03868907 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4643 -13.8402 3.4757 C 0 0 0 0 0 0 1.2017 -12.3335 3.4998 C 0 0 0 0 0 0 0.8761 -11.9156 2.1818 O 0 0 0 0 0 0 0.6071 -10.5829 1.9637 C 0 0 0 0 0 0 0.3032 -10.2047 0.6418 C 0 0 0 0 0 0 0.0165 -8.8642 0.3205 C 0 0 0 0 0 0 0.0283 -7.8736 1.3261 C 0 0 0 0 0 0 0.3268 -8.2470 2.6530 C 0 0 0 0 0 0 0.6161 -9.5883 2.9722 C 0 0 0 0 0 0 -0.2640 -6.4754 1.0106 C 0 0 0 0 0 0 -0.9235 -5.4958 1.7475 C 0 0 0 0 0 0 -0.9065 -4.3129 0.9928 N 0 0 0 0 0 0 -1.3114 -3.0120 1.0478 C 0 0 0 0 0 0 -0.9589 -2.2611 -0.0515 C 0 0 0 0 0 0 -0.0988 -3.2935 -1.1904 S 0 0 0 0 0 0 -0.2352 -4.6795 -0.1325 C 0 0 0 0 0 0 -1.1445 -0.8035 -0.3098 C 0 0 0 0 0 0 0.2252 -0.1445 -0.3584 C 0 0 0 0 0 0 0.8721 -0.2898 -1.4169 O 0 0 0 0 0 0 0.5845 -14.3842 3.1315 H 0 0 0 0 0 0 2.2902 -14.0815 2.8062 H 0 0 0 0 0 0 1.7193 -14.2089 4.4693 H 0 0 0 0 0 0 2.0915 -11.8122 3.8565 H 0 0 0 0 0 0 0.3793 -12.1159 4.1830 H 0 0 0 0 0 0 0.2882 -10.9591 -0.1320 H 0 0 0 0 0 0 -0.2278 -8.6162 -0.7016 H 0 0 0 0 0 0 0.3495 -7.5048 3.4377 H 0 0 0 0 0 0 0.8448 -9.8295 3.9993 H 0 0 0 0 0 0 -1.3878 -5.5332 2.7238 H 0 0 0 0 0 0 -1.8094 -2.6036 1.9170 H 0 0 0 0 0 0 -1.7445 -0.3334 0.4687 H 0 0 0 0 0 0 -1.6505 -0.6385 -1.2606 H 0 0 0 0 0 0 0.6327 0.3677 0.7029 O 0 5 0 0 0 0 0.1748 -5.9367 -0.1883 N 0 3 0 0 0 0 0.7247 -6.3792 -0.9132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03868907 > -14.1588 > 4.97655e-05 > 1 > ZINC03868907-699 $$$$ ZINC03868910 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.3141 -12.4440 4.0012 C 0 0 0 0 0 0 0.7684 -12.3452 2.2746 S 0 0 0 0 0 0 0.4954 -10.6429 1.8751 C 0 0 0 0 0 0 0.2000 -10.2980 0.5431 C 0 0 0 0 0 0 -0.0220 -8.9519 0.1916 C 0 0 0 0 0 0 0.0468 -7.9317 1.1671 C 0 0 0 0 0 0 0.3418 -8.2877 2.5017 C 0 0 0 0 0 0 0.5651 -9.6329 2.8570 C 0 0 0 0 0 0 -0.1847 -6.5242 0.8102 C 0 0 0 0 0 0 -0.2082 -5.4247 1.6348 C 0 0 0 0 0 0 -0.4621 -4.3376 0.8164 N 0 0 0 0 0 0 -0.6145 -2.9972 0.9696 C 0 0 0 0 0 0 -0.8550 -2.2990 -0.1851 C 0 0 0 0 0 0 -0.8888 -3.4699 -1.4937 S 0 0 0 0 0 0 -0.5721 -4.8582 -0.4550 C 0 0 0 0 0 0 -0.4215 -6.1530 -0.5174 N 0 0 0 0 0 0 -1.0825 -0.8248 -0.4100 C 0 0 0 0 0 0 -0.2865 0.1022 0.5211 C 0 0 0 0 0 0 -0.4181 -0.0615 1.7563 O 0 0 0 0 0 0 2.2164 -11.8510 4.1520 H 0 0 0 0 0 0 0.5346 -12.0827 4.6720 H 0 0 0 0 0 0 1.5363 -13.4786 4.2622 H 0 0 0 0 0 0 0.1443 -11.0660 -0.2138 H 0 0 0 0 0 0 -0.2466 -8.7022 -0.8352 H 0 0 0 0 0 0 0.4000 -7.5254 3.2632 H 0 0 0 0 0 0 0.7863 -9.8671 3.8854 H 0 0 0 0 0 0 -0.0730 -5.2926 2.6948 H 0 0 0 0 0 0 -0.5266 -2.5279 1.9418 H 0 0 0 0 0 0 -2.1379 -0.5920 -0.2766 H 0 0 0 0 0 0 -0.8375 -0.5658 -1.4399 H 0 0 0 0 0 0 0.4234 0.9771 -0.0198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868910 > 8.18608 > 6.20616e-05 > 1 > ZINC03868910-700 $$$$ ZINC03868910 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.4032 -12.4681 3.9257 C 0 0 0 0 0 0 0.8964 -12.3031 2.1915 S 0 0 0 0 0 0 0.5547 -10.6011 1.8621 C 0 0 0 0 0 0 0.2716 -10.2137 0.5390 C 0 0 0 0 0 0 -0.0050 -8.8662 0.2361 C 0 0 0 0 0 0 -0.0030 -7.8915 1.2589 C 0 0 0 0 0 0 0.2758 -8.2857 2.5853 C 0 0 0 0 0 0 0.5554 -9.6332 2.8879 C 0 0 0 0 0 0 -0.2864 -6.4873 0.9614 C 0 0 0 0 0 0 -0.9555 -5.5183 1.7038 C 0 0 0 0 0 0 -0.9224 -4.3227 0.9699 N 0 0 0 0 0 0 -1.3236 -3.0215 1.0409 C 0 0 0 0 0 0 -0.9496 -2.2529 -0.0389 C 0 0 0 0 0 0 -0.0749 -3.2685 -1.1814 S 0 0 0 0 0 0 -0.2338 -4.6722 -0.1503 C 0 0 0 0 0 0 -1.1219 -0.7899 -0.2729 C 0 0 0 0 0 0 0.2520 -0.1383 -0.2669 C 0 0 0 0 0 0 0.9309 -0.2686 -1.3073 O 0 0 0 0 0 0 2.2769 -11.8496 4.1321 H 0 0 0 0 0 0 0.5935 -12.1757 4.5944 H 0 0 0 0 0 0 1.6617 -13.5054 4.1394 H 0 0 0 0 0 0 0.2643 -10.9579 -0.2448 H 0 0 0 0 0 0 -0.2348 -8.6003 -0.7849 H 0 0 0 0 0 0 0.2895 -7.5556 3.3816 H 0 0 0 0 0 0 0.7681 -9.9067 3.9095 H 0 0 0 0 0 0 -1.4361 -5.5698 2.6716 H 0 0 0 0 0 0 -1.8335 -2.6256 1.9090 H 0 0 0 0 0 0 -1.7429 -0.3326 0.4968 H 0 0 0 0 0 0 -1.5982 -0.6031 -1.2350 H 0 0 0 0 0 0 0.6295 0.3507 0.8163 O 0 5 0 0 0 0 0.1733 -5.9297 -0.2210 N 0 3 0 0 0 0 0.7340 -6.3602 -0.9450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868910 > -14.5829 > 8.96647e-05 > 1 > ZINC03868910-701 $$$$ ZINC03868911 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4759 -12.4034 2.1330 C 0 0 0 0 0 0 0.9857 -12.0678 2.2539 C 0 0 0 0 0 0 0.6975 -10.6272 1.8806 C 0 0 0 0 0 0 0.3935 -10.2869 0.5472 C 0 0 0 0 0 0 0.1306 -8.9468 0.2012 C 0 0 0 0 0 0 0.1686 -7.9275 1.1793 C 0 0 0 0 0 0 0.4768 -8.2780 2.5124 C 0 0 0 0 0 0 0.7403 -9.6170 2.8624 C 0 0 0 0 0 0 -0.1051 -6.5264 0.8254 C 0 0 0 0 0 0 -0.1222 -5.4238 1.6463 C 0 0 0 0 0 0 -0.4299 -4.3458 0.8344 N 0 0 0 0 0 0 -0.6064 -3.0081 0.9883 C 0 0 0 0 0 0 -0.9058 -2.3206 -0.1591 C 0 0 0 0 0 0 -0.9612 -3.4977 -1.4613 S 0 0 0 0 0 0 -0.5752 -4.8741 -0.4302 C 0 0 0 0 0 0 -0.3985 -6.1652 -0.4942 N 0 0 0 0 0 0 -1.1768 -0.8533 -0.3814 C 0 0 0 0 0 0 -0.3681 0.0981 0.5134 C 0 0 0 0 0 0 -0.4467 -0.0620 1.7536 O 0 0 0 0 0 0 2.8293 -12.2531 1.1124 H 0 0 0 0 0 0 3.0744 -11.7702 2.7886 H 0 0 0 0 0 0 2.6664 -13.4416 2.4041 H 0 0 0 0 0 0 0.6434 -12.2499 3.2734 H 0 0 0 0 0 0 0.4011 -12.7286 1.6127 H 0 0 0 0 0 0 0.3624 -11.0483 -0.2180 H 0 0 0 0 0 0 -0.1007 -8.6994 -0.8247 H 0 0 0 0 0 0 0.5147 -7.5166 3.2760 H 0 0 0 0 0 0 0.9778 -9.8625 3.8870 H 0 0 0 0 0 0 0.0499 -5.2864 2.7001 H 0 0 0 0 0 0 -0.4930 -2.5330 1.9549 H 0 0 0 0 0 0 -2.2315 -0.6450 -0.2082 H 0 0 0 0 0 0 -0.9783 -0.5942 -1.4213 H 0 0 0 0 0 0 0.2963 0.9885 -0.0591 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03868911 > 10.0666 > 0.000110035 > 1 > ZINC03868911-702 $$$$ ZINC03868911 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.5616 -12.3240 2.0714 C 0 0 0 0 0 0 1.0580 -12.0506 2.1820 C 0 0 0 0 0 0 0.7194 -10.6062 1.8669 C 0 0 0 0 0 0 0.4279 -10.2192 0.5435 C 0 0 0 0 0 0 0.1203 -8.8766 0.2499 C 0 0 0 0 0 0 0.1021 -7.9073 1.2779 C 0 0 0 0 0 0 0.3924 -8.3005 2.6016 C 0 0 0 0 0 0 0.7021 -9.6425 2.8950 C 0 0 0 0 0 0 -0.2114 -6.5085 0.9883 C 0 0 0 0 0 0 -0.8929 -5.5551 1.7394 C 0 0 0 0 0 0 -0.8917 -4.3574 1.0079 N 0 0 0 0 0 0 -1.3207 -3.0653 1.0847 C 0 0 0 0 0 0 -0.9754 -2.2872 0.0018 C 0 0 0 0 0 0 -0.0881 -3.2825 -1.1498 S 0 0 0 0 0 0 -0.2058 -4.6902 -0.1190 C 0 0 0 0 0 0 -1.1924 -0.8297 -0.2334 C 0 0 0 0 0 0 0.1624 -0.1433 -0.3149 C 0 0 0 0 0 0 0.7731 -0.2505 -1.3991 O 0 0 0 0 0 0 2.9264 -12.1196 1.0644 H 0 0 0 0 0 0 3.1273 -11.7007 2.7645 H 0 0 0 0 0 0 2.7864 -13.3657 2.3016 H 0 0 0 0 0 0 0.7095 -12.2927 3.1870 H 0 0 0 0 0 0 0.5099 -12.7068 1.5044 H 0 0 0 0 0 0 0.4385 -10.9538 -0.2495 H 0 0 0 0 0 0 -0.1159 -8.6088 -0.7692 H 0 0 0 0 0 0 0.3939 -7.5743 3.4014 H 0 0 0 0 0 0 0.9318 -9.9300 3.9115 H 0 0 0 0 0 0 -1.3630 -5.6215 2.7112 H 0 0 0 0 0 0 -1.8341 -2.6842 1.9571 H 0 0 0 0 0 0 -1.7770 -0.3791 0.5682 H 0 0 0 0 0 0 -1.7300 -0.6629 -1.1664 H 0 0 0 0 0 0 0.5983 0.3523 0.7430 O 0 5 0 0 0 0 0.2272 -5.9386 -0.1959 N 0 3 0 0 0 0 0.7905 -6.3582 -0.9239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 33 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC03868911 > -15.5085 > 0.000107211 > 1 > ZINC03868911-703 $$$$ ZINC03868912 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0181 -12.9642 1.1365 C 0 0 0 0 0 0 1.0314 -11.9498 2.1290 O 0 0 0 0 0 0 0.7484 -10.6556 1.7436 C 0 0 0 0 0 0 0.4340 -10.2767 0.4150 C 0 0 0 0 0 0 0.1560 -8.9315 0.1033 C 0 0 0 0 0 0 0.1848 -7.9364 1.1045 C 0 0 0 0 0 0 0.4989 -8.3154 2.4262 C 0 0 0 0 0 0 0.7765 -9.6582 2.7422 C 0 0 0 0 0 0 1.0731 -9.9909 4.0220 F 0 0 0 0 0 0 -0.1033 -6.5318 0.7852 C 0 0 0 0 0 0 -0.0680 -5.4380 1.6166 C 0 0 0 0 0 0 -0.4197 -4.3511 0.8342 N 0 0 0 0 0 0 -0.5818 -3.0144 1.0094 C 0 0 0 0 0 0 -0.9463 -2.3164 -0.1126 C 0 0 0 0 0 0 -1.0843 -3.4814 -1.4191 S 0 0 0 0 0 0 -0.6420 -4.8673 -0.4245 C 0 0 0 0 0 0 -0.4733 -6.1584 -0.5106 N 0 0 0 0 0 0 -1.2221 -0.8461 -0.3050 C 0 0 0 0 0 0 -0.3290 0.0908 0.5215 C 0 0 0 0 0 0 -0.3085 -0.0726 1.7635 O 0 0 0 0 0 0 1.2644 -13.9205 1.5975 H 0 0 0 0 0 0 0.0322 -13.0627 0.6803 H 0 0 0 0 0 0 1.7598 -12.7721 0.3600 H 0 0 0 0 0 0 0.3985 -10.9964 -0.3873 H 0 0 0 0 0 0 -0.0810 -8.6622 -0.9162 H 0 0 0 0 0 0 0.5288 -7.5783 3.2129 H 0 0 0 0 0 0 0.1679 -5.3086 2.6596 H 0 0 0 0 0 0 -0.4072 -2.5466 1.9706 H 0 0 0 0 0 0 -2.2556 -0.6287 -0.0401 H 0 0 0 0 0 0 -1.1114 -0.5831 -1.3569 H 0 0 0 0 0 0 0.3006 0.9719 -0.1024 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868912 > 11.7076 > 0.000106123 > 1 > ZINC03868912-704 $$$$ ZINC03868912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.1354 -12.9144 1.0532 C 0 0 0 0 0 0 1.0719 -11.9395 2.0836 O 0 0 0 0 0 0 0.7637 -10.6400 1.7425 C 0 0 0 0 0 0 0.4896 -10.2110 0.4199 C 0 0 0 0 0 0 0.1805 -8.8620 0.1539 C 0 0 0 0 0 0 0.1400 -7.9159 1.2020 C 0 0 0 0 0 0 0.4104 -8.3436 2.5177 C 0 0 0 0 0 0 0.7192 -9.6899 2.7850 C 0 0 0 0 0 0 0.9736 -10.0667 4.0600 F 0 0 0 0 0 0 -0.1812 -6.5099 0.9480 C 0 0 0 0 0 0 -0.8091 -5.5630 1.7534 C 0 0 0 0 0 0 -0.8507 -4.3558 1.0389 N 0 0 0 0 0 0 -1.2690 -3.0633 1.1597 C 0 0 0 0 0 0 -0.9934 -2.2727 0.0658 C 0 0 0 0 0 0 -0.1892 -3.2576 -1.1545 S 0 0 0 0 0 0 -0.2416 -4.6764 -0.1343 C 0 0 0 0 0 0 -1.2230 -0.8118 -0.1389 C 0 0 0 0 0 0 0.1157 -0.1402 -0.4047 C 0 0 0 0 0 0 0.5470 -0.2099 -1.5747 O 0 0 0 0 0 0 1.3959 -13.8794 1.4881 H 0 0 0 0 0 0 0.1735 -13.0288 0.5518 H 0 0 0 0 0 0 1.9016 -12.6682 0.3169 H 0 0 0 0 0 0 0.5053 -10.9030 -0.4084 H 0 0 0 0 0 0 -0.0414 -8.5737 -0.8631 H 0 0 0 0 0 0 0.3951 -7.6455 3.3411 H 0 0 0 0 0 0 -1.2169 -5.6357 2.7532 H 0 0 0 0 0 0 -1.7243 -2.6922 2.0680 H 0 0 0 0 0 0 -1.6857 -0.3547 0.7352 H 0 0 0 0 0 0 -1.8820 -0.6381 -0.9891 H 0 0 0 0 0 0 0.7253 0.2954 0.5919 O 0 5 0 0 0 0 0.1819 -5.9244 -0.2551 N 0 3 0 0 0 0 0.6946 -6.3289 -1.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868912 > -8.21891 > 0.000117267 > 1 > ZINC03868912-705 $$$$ ZINC03868914 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.7023 -9.4257 -2.2075 C 0 0 0 0 0 0 0.4969 -8.4854 -1.1658 O 0 0 0 0 0 0 0.3940 -8.9412 0.1324 C 0 0 0 0 0 0 0.6583 -10.2859 0.5005 C 0 0 0 0 0 0 0.5716 -10.6919 1.8455 C 0 0 0 0 0 0 0.2255 -9.7626 2.8402 C 0 0 0 0 0 0 -0.0388 -8.4287 2.4893 C 0 0 0 0 0 0 0.0336 -8.0126 1.1441 C 0 0 0 0 0 0 -0.2597 -6.6090 0.8462 C 0 0 0 0 0 0 0.2828 -5.4914 1.4317 C 0 0 0 0 0 0 -0.3351 -4.4105 0.8259 N 0 0 0 0 0 0 -0.2730 -3.0567 0.9141 C 0 0 0 0 0 0 -1.1125 -2.3752 0.0715 C 0 0 0 0 0 0 -2.0064 -3.5783 -0.8440 S 0 0 0 0 0 0 -1.2243 -4.9581 -0.0754 C 0 0 0 0 0 0 -1.2355 -6.2628 -0.0920 N 0 0 0 0 0 0 -1.3321 -0.8935 -0.1088 C 0 0 0 0 0 0 -0.0815 -0.0231 0.0861 C 0 0 0 0 0 0 0.5385 -0.1293 1.1697 O 0 0 0 0 0 0 0.1481 -10.1547 4.1337 F 0 0 0 0 0 0 0.6750 -8.9073 -3.1658 H 0 0 0 0 0 0 1.6766 -9.9080 -2.1216 H 0 0 0 0 0 0 -0.0810 -10.1847 -2.2209 H 0 0 0 0 0 0 0.9390 -11.0259 -0.2317 H 0 0 0 0 0 0 0.7754 -11.7160 2.1191 H 0 0 0 0 0 0 -0.3104 -7.7180 3.2552 H 0 0 0 0 0 0 1.0375 -5.3510 2.1873 H 0 0 0 0 0 0 0.4136 -2.5682 1.5945 H 0 0 0 0 0 0 -2.0836 -0.5458 0.5984 H 0 0 0 0 0 0 -1.7316 -0.6979 -1.1038 H 0 0 0 0 0 0 0.2189 0.7557 -0.8442 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868914 > 20.2516 > 5.43585e-05 > 1 > ZINC03868914-706 $$$$ ZINC03868914 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7692 -9.3301 -2.2093 C 0 0 0 0 0 0 0.3781 -8.4444 -1.1655 O 0 0 0 0 0 0 0.3717 -8.9088 0.1380 C 0 0 0 0 0 0 0.6413 -10.2666 0.4543 C 0 0 0 0 0 0 0.6268 -10.7166 1.7862 C 0 0 0 0 0 0 0.3417 -9.8186 2.8242 C 0 0 0 0 0 0 0.0719 -8.4727 2.5302 C 0 0 0 0 0 0 0.0814 -7.9973 1.1987 C 0 0 0 0 0 0 -0.2132 -6.5647 0.9828 C 0 0 0 0 0 0 -0.4123 -5.5237 1.8914 C 0 0 0 0 0 0 -0.6542 -4.3495 1.1597 N 0 0 0 0 0 0 -0.9018 -3.0198 1.3337 C 0 0 0 0 0 0 -1.0324 -2.3086 0.1612 C 0 0 0 0 0 0 -0.8473 -3.4163 -1.1962 S 0 0 0 0 0 0 -0.5859 -4.7757 -0.1285 C 0 0 0 0 0 0 -1.2221 -0.8436 -0.0494 C 0 0 0 0 0 0 0.0020 -0.2931 -0.7646 C 0 0 0 0 0 0 0.0587 -0.4892 -1.9968 O 0 0 0 0 0 0 0.3239 -10.2458 4.1071 F 0 0 0 0 0 0 0.7702 -8.7924 -3.1576 H 0 0 0 0 0 0 1.7778 -9.7157 -2.0521 H 0 0 0 0 0 0 0.0732 -10.1643 -2.3082 H 0 0 0 0 0 0 0.8636 -10.9976 -0.3079 H 0 0 0 0 0 0 0.8336 -11.7520 2.0156 H 0 0 0 0 0 0 -0.1454 -7.8133 3.3554 H 0 0 0 0 0 0 -0.3903 -5.5025 2.9723 H 0 0 0 0 0 0 -0.9290 -2.5660 2.3152 H 0 0 0 0 0 0 -1.3539 -0.3186 0.8961 H 0 0 0 0 0 0 -2.1044 -0.6502 -0.6589 H 0 0 0 0 0 0 0.8963 0.1906 -0.0426 O 0 5 0 0 0 0 -0.3317 -6.0607 -0.3001 N 0 3 0 0 0 0 -0.2015 -6.5843 -1.1606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868914 > -15.4457 > 7.81053e-05 > 1 > ZINC03868914-707 $$$$ ZINC03868915 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.4698 7.5599 0.3609 C 0 0 0 0 0 0 -2.0383 6.2122 0.2584 O 0 0 0 0 0 0 -2.9944 5.2290 0.1059 C 0 0 0 0 0 0 -4.3879 5.4745 0.0281 C 0 0 0 0 0 0 -5.2919 4.4022 -0.1291 C 0 0 0 0 0 0 -4.8247 3.0731 -0.2113 C 0 0 0 0 0 0 -3.4423 2.7894 -0.1376 C 0 0 0 0 0 0 -2.5599 3.8907 0.0209 C 0 0 0 0 0 0 -1.2611 3.4282 0.0736 O 0 0 0 0 0 0 -1.3274 2.0658 -0.0488 C 0 0 0 0 0 0 -2.6184 1.6195 -0.1807 C 0 0 0 0 0 0 -0.0789 1.3233 -0.0225 C 0 0 0 0 0 0 1.1958 1.8038 0.1247 C 0 0 0 0 0 0 2.0216 0.6947 0.0825 N 0 0 0 0 0 0 3.3545 0.4455 0.1601 C 0 0 0 0 0 0 3.7104 -0.8752 0.0683 C 0 0 0 0 0 0 2.2278 -1.7935 -0.1357 S 0 0 0 0 0 0 1.1739 -0.3821 -0.0861 C 0 0 0 0 0 0 -0.0904 -0.0661 -0.1592 N 0 0 0 0 0 0 5.0692 -1.5288 0.0999 C 0 0 0 0 0 0 6.0727 -0.8846 1.0674 C 0 0 0 0 0 0 6.3123 0.3370 0.9268 O 0 0 0 0 0 0 -2.9939 7.8799 -0.5405 H 0 0 0 0 0 0 -3.1150 7.7068 1.2280 H 0 0 0 0 0 0 -1.6007 8.2062 0.4837 H 0 0 0 0 0 0 -4.7870 6.4756 0.0864 H 0 0 0 0 0 0 -6.3528 4.6019 -0.1869 H 0 0 0 0 0 0 -5.5235 2.2587 -0.3311 H 0 0 0 0 0 0 -2.9193 0.5899 -0.2907 H 0 0 0 0 0 0 1.5814 2.8015 0.2550 H 0 0 0 0 0 0 4.0688 1.2463 0.3084 H 0 0 0 0 0 0 4.9680 -2.5813 0.3643 H 0 0 0 0 0 0 5.5123 -1.5022 -0.8944 H 0 0 0 0 0 0 6.6050 -1.6332 1.9151 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03868915 > 11.4457 > 0.000104586 > 1 > ZINC03868915-708 $$$$ ZINC03868915 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.6823 7.5878 -0.5174 C 0 0 0 0 0 0 -2.1673 6.2741 -0.3571 O 0 0 0 0 0 0 -3.0574 5.2549 -0.0890 C 0 0 0 0 0 0 -4.4584 5.4237 0.0344 C 0 0 0 0 0 0 -5.2852 4.3141 0.3121 C 0 0 0 0 0 0 -4.7345 3.0241 0.4702 C 0 0 0 0 0 0 -3.3419 2.8181 0.3529 C 0 0 0 0 0 0 -2.5402 3.9560 0.0746 C 0 0 0 0 0 0 -1.2179 3.5684 -0.0023 O 0 0 0 0 0 0 -1.1871 2.2227 0.2280 C 0 0 0 0 0 0 -2.4421 1.7022 0.4429 C 0 0 0 0 0 0 0.1209 1.5960 0.1792 C 0 0 0 0 0 0 1.4050 2.1119 0.2897 C 0 0 0 0 0 0 2.2979 1.0400 0.1356 N 0 0 0 0 0 0 3.6325 0.7597 0.1394 C 0 0 0 0 0 0 3.9348 -0.5693 -0.0617 C 0 0 0 0 0 0 2.4318 -1.4620 -0.2899 S 0 0 0 0 0 0 1.4676 -0.0198 -0.0755 C 0 0 0 0 0 0 5.2589 -1.2604 -0.0492 C 0 0 0 0 0 0 5.2272 -2.3682 0.9935 C 0 0 0 0 0 0 4.7107 -3.4483 0.6384 O 0 0 0 0 0 0 -3.3744 7.6451 -1.3587 H 0 0 0 0 0 0 -3.1834 7.9331 0.3879 H 0 0 0 0 0 0 -1.8604 8.2744 -0.7206 H 0 0 0 0 0 0 -4.9230 6.3923 -0.0783 H 0 0 0 0 0 0 -6.3536 4.4570 0.4053 H 0 0 0 0 0 0 -5.3852 2.1886 0.6841 H 0 0 0 0 0 0 -2.7273 0.6849 0.6583 H 0 0 0 0 0 0 1.7377 3.1259 0.4685 H 0 0 0 0 0 0 4.3734 1.5221 0.3390 H 0 0 0 0 0 0 5.4769 -1.6970 -1.0235 H 0 0 0 0 0 0 6.0663 -0.5688 0.1893 H 0 0 0 0 0 0 5.5917 -2.0581 2.1448 O 0 5 0 0 0 0 0.1684 0.2377 -0.0695 N 0 3 0 0 0 0 -0.6019 -0.4022 -0.2049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03868915 > -15.6002 > 7.92571e-05 > 1 > ZINC03868915-709 $$$$ ZINC03868916 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.0532 6.4272 0.2010 C 0 0 0 0 0 0 1.0095 5.3820 0.2915 O 0 0 0 0 0 0 0.5733 4.0865 0.1292 C 0 0 0 0 0 0 -0.7741 3.7220 -0.1317 C 0 0 0 0 0 0 -1.1421 2.3666 -0.2861 C 0 0 0 0 0 0 -0.1788 1.3382 -0.1850 C 0 0 0 0 0 0 -0.1602 -0.0893 -0.2766 C 0 0 0 0 0 0 1.1443 -0.4633 -0.0713 C 0 0 0 0 0 0 1.9621 0.6155 0.1435 O 0 0 0 0 0 0 1.1574 1.7324 0.0761 C 0 0 0 0 0 0 1.5438 3.0724 0.2325 C 0 0 0 0 0 0 1.7479 -1.7847 -0.0519 C 0 0 0 0 0 0 3.0582 -2.1209 0.1666 C 0 0 0 0 0 0 3.1100 -3.5008 0.0805 N 0 0 0 0 0 0 4.0590 -4.4665 0.1851 C 0 0 0 0 0 0 3.6087 -5.7509 0.0219 C 0 0 0 0 0 0 1.8831 -5.6547 -0.2882 S 0 0 0 0 0 0 1.8140 -3.8969 -0.1835 C 0 0 0 0 0 0 0.9595 -2.9147 -0.2774 N 0 0 0 0 0 0 4.3531 -7.0622 0.0575 C 0 0 0 0 0 0 5.4884 -7.1317 1.0892 C 0 0 0 0 0 0 6.3847 -6.2586 1.0259 O 0 0 0 0 0 0 -0.4157 6.4535 -0.7835 H 0 0 0 0 0 0 -0.7170 6.3295 0.9673 H 0 0 0 0 0 0 0.5513 7.3843 0.3546 H 0 0 0 0 0 0 -1.5497 4.4675 -0.2184 H 0 0 0 0 0 0 -2.1702 2.1057 -0.4836 H 0 0 0 0 0 0 -0.9836 -0.7596 -0.4650 H 0 0 0 0 0 0 2.5756 3.3146 0.4304 H 0 0 0 0 0 0 3.9336 -1.5280 0.3727 H 0 0 0 0 0 0 5.0904 -4.2204 0.4065 H 0 0 0 0 0 0 3.6582 -7.8772 0.2595 H 0 0 0 0 0 0 4.7885 -7.2637 -0.9200 H 0 0 0 0 0 0 5.4539 -8.0746 1.9089 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03868916 > -9.78179 > 8.83444e-05 > 1 > ZINC03868916-710 $$$$ ZINC03868916 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.1895 6.4044 -0.3050 C 0 0 0 0 0 0 0.8035 5.4061 -0.4903 O 0 0 0 0 0 0 0.4794 4.1024 -0.1937 C 0 0 0 0 0 0 -0.7899 3.6790 0.2806 C 0 0 0 0 0 0 -1.0432 2.3178 0.5620 C 0 0 0 0 0 0 -0.0386 1.3425 0.3782 C 0 0 0 0 0 0 0.0848 -0.0774 0.5441 C 0 0 0 0 0 0 1.3758 -0.3828 0.1816 C 0 0 0 0 0 0 2.0764 0.7231 -0.2129 O 0 0 0 0 0 0 1.2183 1.7965 -0.0941 C 0 0 0 0 0 0 1.4904 3.1417 -0.3806 C 0 0 0 0 0 0 2.0809 -1.6499 0.1203 C 0 0 0 0 0 0 3.4318 -1.9702 0.1413 C 0 0 0 0 0 0 3.5295 -3.3651 0.0200 N 0 0 0 0 0 0 4.4545 -4.3666 -0.0135 C 0 0 0 0 0 0 3.9197 -5.6300 -0.1388 C 0 0 0 0 0 0 2.1657 -5.4937 -0.2451 S 0 0 0 0 0 0 2.2276 -3.7538 -0.0861 C 0 0 0 0 0 0 4.5987 -6.9597 -0.1301 C 0 0 0 0 0 0 4.0471 -7.7827 1.0245 C 0 0 0 0 0 0 2.9585 -8.3604 0.8223 O 0 0 0 0 0 0 -1.0586 6.2246 -0.9392 H 0 0 0 0 0 0 -0.5069 6.4625 0.7370 H 0 0 0 0 0 0 0.2218 7.3761 -0.5783 H 0 0 0 0 0 0 -1.5914 4.3859 0.4380 H 0 0 0 0 0 0 -2.0171 2.0229 0.9228 H 0 0 0 0 0 0 -0.6909 -0.7342 0.9046 H 0 0 0 0 0 0 2.4631 3.4394 -0.7392 H 0 0 0 0 0 0 4.3017 -1.3348 0.2403 H 0 0 0 0 0 0 5.5114 -4.1708 0.1072 H 0 0 0 0 0 0 4.4188 -7.4931 -1.0631 H 0 0 0 0 0 0 5.6769 -6.8557 -0.0130 H 0 0 0 0 0 0 4.6569 -7.6968 2.1087 O 0 5 0 0 0 0 1.3191 -2.7911 -0.0421 N 0 3 0 0 0 0 0.3133 -2.8698 -0.1031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03868916 > -35.2387 > 7.3808e-05 > 1 > ZINC03868916-711 $$$$ ZINC03868918 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.4036 1.3838 -0.2936 C 0 0 0 0 0 0 -1.1794 2.0802 -0.3011 C 0 0 0 0 0 0 0.0294 1.3906 -0.0965 C 0 0 0 0 0 0 0.0109 -0.0158 0.0925 C 0 0 0 0 0 0 -1.2185 -0.7019 0.1099 C 0 0 0 0 0 0 -2.4370 -0.0125 -0.0838 C 0 0 0 0 0 0 -3.7212 -0.7276 -0.0710 C 0 0 0 0 0 0 -4.9890 -0.2130 -0.2032 C 0 0 0 0 0 0 -5.8511 -1.2931 -0.1245 N 0 0 0 0 0 0 -7.1930 -1.4949 -0.1726 C 0 0 0 0 0 0 -7.5942 -2.8000 -0.0518 C 0 0 0 0 0 0 -6.1405 -3.7664 0.1415 S 0 0 0 0 0 0 -5.0393 -2.3935 0.0477 C 0 0 0 0 0 0 -3.7651 -2.1161 0.0920 N 0 0 0 0 0 0 -8.9760 -3.4052 -0.0485 C 0 0 0 0 0 0 -9.9921 -2.7049 -0.9633 C 0 0 0 0 0 0 -10.1750 -1.4766 -0.7968 O 0 0 0 0 0 0 1.1762 -0.7278 0.2693 O 0 0 0 0 0 0 2.3537 -0.0303 -0.1176 C 0 0 0 0 0 0 2.3152 1.3937 0.4579 C 0 0 0 0 0 0 1.2095 2.0997 -0.0934 O 0 0 0 0 0 0 -3.3212 1.9302 -0.4486 H 0 0 0 0 0 0 -1.1677 3.1484 -0.4564 H 0 0 0 0 0 0 -1.2220 -1.7707 0.2649 H 0 0 0 0 0 0 -5.3706 0.7838 -0.3447 H 0 0 0 0 0 0 -7.8813 -0.6715 -0.3186 H 0 0 0 0 0 0 -8.9210 -4.4539 -0.3402 H 0 0 0 0 0 0 -9.3816 -3.3875 0.9619 H 0 0 0 0 0 0 3.2228 -0.5700 0.2585 H 0 0 0 0 0 0 2.4312 -0.0083 -1.2056 H 0 0 0 0 0 0 2.2349 1.3703 1.5456 H 0 0 0 0 0 0 3.2328 1.9281 0.2122 H 0 0 0 0 0 0 -10.5890 -3.4170 -1.7992 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03868918 > 15.0779 > 7.47099e-05 > 1 > ZINC03868918-712 $$$$ ZINC03868918 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.4211 1.4890 -0.1926 C 0 0 0 0 0 0 -1.1703 2.1343 -0.2448 C 0 0 0 0 0 0 0.0173 1.3929 -0.1056 C 0 0 0 0 0 0 -0.0503 -0.0138 0.0634 C 0 0 0 0 0 0 -1.3033 -0.6519 0.1261 C 0 0 0 0 0 0 -2.4972 0.0922 -0.0047 C 0 0 0 0 0 0 -3.8036 -0.5654 0.0492 C 0 0 0 0 0 0 -5.0334 -0.1064 0.5134 C 0 0 0 0 0 0 -5.9728 -1.1294 0.3131 N 0 0 0 0 0 0 -7.2966 -1.4052 0.4886 C 0 0 0 0 0 0 -7.6812 -2.6497 0.0412 C 0 0 0 0 0 0 -6.2679 -3.4818 -0.6014 S 0 0 0 0 0 0 -5.2306 -2.1164 -0.2577 C 0 0 0 0 0 0 -9.0393 -3.2645 -0.0165 C 0 0 0 0 0 0 -9.4180 -3.4630 -1.4759 C 0 0 0 0 0 0 -8.9088 -4.4480 -2.0510 O 0 0 0 0 0 0 1.0882 -0.7772 0.1790 O 0 0 0 0 0 0 2.2816 -0.1215 -0.2390 C 0 0 0 0 0 0 2.3242 1.2971 0.3509 C 0 0 0 0 0 0 1.2237 2.0520 -0.1450 O 0 0 0 0 0 0 -3.3195 2.0781 -0.3071 H 0 0 0 0 0 0 -1.1168 3.2041 -0.3868 H 0 0 0 0 0 0 -1.3267 -1.7194 0.2839 H 0 0 0 0 0 0 -5.3192 0.8395 0.9537 H 0 0 0 0 0 0 -7.9858 -0.6734 0.8884 H 0 0 0 0 0 0 -9.0499 -4.2311 0.4864 H 0 0 0 0 0 0 -9.7840 -2.6334 0.4674 H 0 0 0 0 0 0 3.1407 -0.7002 0.1009 H 0 0 0 0 0 0 2.3247 -0.0891 -1.3287 H 0 0 0 0 0 0 2.2909 1.2653 1.4409 H 0 0 0 0 0 0 3.2511 1.7979 0.0706 H 0 0 0 0 0 0 -10.0948 -2.5574 -2.0019 O 0 5 0 0 0 0 -3.9474 -1.8521 -0.4456 N 0 3 0 0 0 0 -3.2527 -2.4376 -0.8912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC03868918 > -8.75911 > 6.95867e-05 > 1 > ZINC03868918-713 $$$$ ZINC03868919 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8761 -12.3854 3.4890 C 0 0 0 0 0 0 1.0186 -11.9317 2.1511 O 0 0 0 0 0 0 0.7233 -10.6136 1.8776 C 0 0 0 0 0 0 0.2977 -9.6744 2.8478 C 0 0 0 0 0 0 0.0185 -8.3460 2.4737 C 0 0 0 0 0 0 0.1503 -7.9273 1.1341 C 0 0 0 0 0 0 0.5866 -8.8607 0.1615 C 0 0 0 0 0 0 0.8641 -10.1892 0.5418 C 0 0 0 0 0 0 0.8275 -8.4169 -1.4930 Cl 0 0 0 0 0 0 -0.1601 -6.5319 0.8170 C 0 0 0 0 0 0 0.3673 -5.4007 1.3896 C 0 0 0 0 0 0 -0.2801 -4.3356 0.7868 N 0 0 0 0 0 0 -0.2485 -2.9811 0.8731 C 0 0 0 0 0 0 -1.1133 -2.3196 0.0400 C 0 0 0 0 0 0 -1.9848 -3.5448 -0.8684 S 0 0 0 0 0 0 -1.1653 -4.9053 -0.1044 C 0 0 0 0 0 0 -1.1489 -6.2105 -0.1154 N 0 0 0 0 0 0 -1.3775 -0.8441 -0.1379 C 0 0 0 0 0 0 -0.1900 0.0788 0.1773 C 0 0 0 0 0 0 0.3545 -0.0333 1.3002 O 0 0 0 0 0 0 -0.1530 -12.2850 3.8364 H 0 0 0 0 0 0 1.1394 -13.4418 3.5403 H 0 0 0 0 0 0 1.5412 -11.8468 4.1653 H 0 0 0 0 0 0 0.1750 -9.9446 3.8852 H 0 0 0 0 0 0 -0.3116 -7.6360 3.2180 H 0 0 0 0 0 0 1.1964 -10.8925 -0.2066 H 0 0 0 0 0 0 1.1231 -5.2402 2.1404 H 0 0 0 0 0 0 0.4282 -2.4773 1.5525 H 0 0 0 0 0 0 -2.2027 -0.5405 0.5043 H 0 0 0 0 0 0 -1.6969 -0.6490 -1.1615 H 0 0 0 0 0 0 0.1383 0.9019 -0.7040 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868919 > 27.0216 > 7.72992e-05 > 1 > ZINC03868919-714 $$$$ ZINC03868919 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3179 -12.2977 3.4501 C 0 0 0 0 0 0 0.8969 -11.9375 2.1418 O 0 0 0 0 0 0 0.6219 -10.6129 1.8855 C 0 0 0 0 0 0 0.7157 -9.5775 2.8455 C 0 0 0 0 0 0 0.4137 -8.2490 2.4894 C 0 0 0 0 0 0 0.0171 -7.9214 1.1750 C 0 0 0 0 0 0 -0.0806 -8.9599 0.2129 C 0 0 0 0 0 0 0.2216 -10.2866 0.5760 C 0 0 0 0 0 0 -0.5796 -8.6525 -1.4147 Cl 0 0 0 0 0 0 -0.2803 -6.5150 0.8730 C 0 0 0 0 0 0 -0.9759 -5.5652 1.6181 C 0 0 0 0 0 0 -0.9339 -4.3532 0.9122 N 0 0 0 0 0 0 -1.3487 -3.0578 1.0013 C 0 0 0 0 0 0 -0.9529 -2.2623 -0.0506 C 0 0 0 0 0 0 -0.0408 -3.2435 -1.1927 S 0 0 0 0 0 0 -0.2113 -4.6706 -0.1955 C 0 0 0 0 0 0 -1.1222 -0.7948 -0.2498 C 0 0 0 0 0 0 0.2347 -0.1336 -0.0684 C 0 0 0 0 0 0 1.0396 -0.2532 -1.0161 O 0 0 0 0 0 0 0.5525 -12.0689 4.1928 H 0 0 0 0 0 0 1.5001 -13.3718 3.4862 H 0 0 0 0 0 0 2.2480 -11.7970 3.7223 H 0 0 0 0 0 0 1.0201 -9.7769 3.8624 H 0 0 0 0 0 0 0.5027 -7.4755 3.2386 H 0 0 0 0 0 0 0.1431 -11.0721 -0.1618 H 0 0 0 0 0 0 -1.4805 -5.6383 2.5723 H 0 0 0 0 0 0 -1.8819 -2.6833 1.8651 H 0 0 0 0 0 0 -1.8312 -0.3737 0.4623 H 0 0 0 0 0 0 -1.4914 -0.5770 -1.2516 H 0 0 0 0 0 0 0.4692 0.3523 1.0559 O 0 5 0 0 0 0 0.2096 -5.9220 -0.2813 N 0 3 0 0 0 0 0.7526 -6.3457 -1.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868919 > -6.01553 > 0.000193095 > 1 > ZINC03868919-715 $$$$ ZINC03868929 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9085 -12.3941 3.5305 C 0 0 0 0 0 0 0.9470 -11.9679 2.1767 O 0 0 0 0 0 0 0.6581 -10.6480 1.9035 C 0 0 0 0 0 0 0.3341 -9.6850 2.8875 C 0 0 0 0 0 0 0.0542 -8.3593 2.5109 C 0 0 0 0 0 0 0.0842 -7.9686 1.1574 C 0 0 0 0 0 0 0.4183 -8.9177 0.1584 C 0 0 0 0 0 0 0.6984 -10.2520 0.5521 C 0 0 0 0 0 0 0.4811 -8.4918 -1.1534 O 0 0 0 0 0 0 0.6698 -9.4563 -2.1760 C 0 0 0 0 0 0 -0.2222 -6.5700 0.8405 C 0 0 0 0 0 0 0.3207 -5.4414 1.4049 C 0 0 0 0 0 0 -0.3153 -4.3720 0.7985 N 0 0 0 0 0 0 -0.2647 -3.0170 0.8747 C 0 0 0 0 0 0 -1.1238 -2.3498 0.0403 C 0 0 0 0 0 0 -2.0176 -3.5693 -0.8538 S 0 0 0 0 0 0 -1.2123 -4.9356 -0.0848 C 0 0 0 0 0 0 -1.2128 -6.2404 -0.0888 N 0 0 0 0 0 0 -1.3658 -0.8720 -0.1473 C 0 0 0 0 0 0 -0.1439 0.0273 0.0952 C 0 0 0 0 0 0 0.4445 -0.0729 1.1969 O 0 0 0 0 0 0 -0.0855 -12.2649 3.9608 H 0 0 0 0 0 0 1.1538 -13.4548 3.5807 H 0 0 0 0 0 0 1.6389 -11.8578 4.1378 H 0 0 0 0 0 0 0.2912 -9.9337 3.9362 H 0 0 0 0 0 0 -0.1988 -7.6289 3.2650 H 0 0 0 0 0 0 0.9597 -11.0044 -0.1743 H 0 0 0 0 0 0 0.6152 -8.9626 -3.1461 H 0 0 0 0 0 0 1.6499 -9.9286 -2.1012 H 0 0 0 0 0 0 -0.1070 -10.2217 -2.1513 H 0 0 0 0 0 0 1.0848 -5.2888 2.1483 H 0 0 0 0 0 0 0.4245 -2.5176 1.5445 H 0 0 0 0 0 0 -2.1515 -0.5412 0.5301 H 0 0 0 0 0 0 -1.7311 -0.6843 -1.1569 H 0 0 0 0 0 0 0.1656 0.8227 -0.8179 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03868929 > 31.6369 > 0.000107251 > 1 > ZINC03868929-716 $$$$ ZINC03868929 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0227 -12.4505 3.4449 C 0 0 0 0 0 0 0.9704 -11.9840 2.1041 O 0 0 0 0 0 0 0.6834 -10.6547 1.8857 C 0 0 0 0 0 0 0.4176 -9.7188 2.9084 C 0 0 0 0 0 0 0.1330 -8.3812 2.5837 C 0 0 0 0 0 0 0.1052 -7.9380 1.2420 C 0 0 0 0 0 0 0.3741 -8.8747 0.1999 C 0 0 0 0 0 0 0.6576 -10.2212 0.5480 C 0 0 0 0 0 0 0.3489 -8.4456 -1.1167 O 0 0 0 0 0 0 0.6721 -9.3730 -2.1474 C 0 0 0 0 0 0 -0.2027 -6.5125 0.9951 C 0 0 0 0 0 0 -0.4852 -5.4694 1.8787 C 0 0 0 0 0 0 -0.6960 -4.3049 1.1226 N 0 0 0 0 0 0 -0.9824 -2.9796 1.2683 C 0 0 0 0 0 0 -1.0428 -2.2786 0.0842 C 0 0 0 0 0 0 -0.7357 -3.3894 -1.2479 S 0 0 0 0 0 0 -0.5256 -4.7372 -0.1540 C 0 0 0 0 0 0 -1.2462 -0.8194 -0.1496 C 0 0 0 0 0 0 0.0369 -0.2366 -0.7205 C 0 0 0 0 0 0 0.2536 -0.4540 -1.9313 O 0 0 0 0 0 0 0.0607 -12.3339 3.9457 H 0 0 0 0 0 0 1.2676 -13.5127 3.4467 H 0 0 0 0 0 0 1.7944 -11.9341 4.0174 H 0 0 0 0 0 0 0.4263 -10.0023 3.9502 H 0 0 0 0 0 0 -0.0636 -7.6964 3.3937 H 0 0 0 0 0 0 0.8654 -10.9680 -0.2026 H 0 0 0 0 0 0 0.6325 -8.8684 -3.1128 H 0 0 0 0 0 0 1.6814 -9.7700 -2.0279 H 0 0 0 0 0 0 -0.0406 -10.1984 -2.1812 H 0 0 0 0 0 0 -0.5433 -5.4424 2.9576 H 0 0 0 0 0 0 -1.0887 -2.5200 2.2416 H 0 0 0 0 0 0 -1.5007 -0.2993 0.7734 H 0 0 0 0 0 0 -2.0569 -0.6489 -0.8574 H 0 0 0 0 0 0 0.8145 0.2987 0.0943 O 0 5 0 0 0 0 -0.2360 -6.0183 -0.2964 N 0 3 0 0 0 0 -0.0480 -6.5514 -1.1404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03868929 > -6.95926 > 8.35638e-05 > 1 > ZINC03868929-717 $$$$ ZINC03868935 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.3712 -0.3897 0.2005 C 0 0 0 0 0 0 2.2901 0.9858 0.5396 O 0 0 0 0 0 0 1.1349 1.6652 0.2209 C 0 0 0 0 0 0 -0.0539 1.0422 -0.2333 C 0 0 0 0 0 0 -1.1938 1.8150 -0.5273 C 0 0 0 0 0 0 -1.1593 3.2132 -0.3728 C 0 0 0 0 0 0 0.0181 3.8484 0.0702 C 0 0 0 0 0 0 1.1541 3.0665 0.3713 C 0 0 0 0 0 0 0.0364 5.3028 0.2358 C 0 0 0 0 0 0 -0.8428 6.0565 0.9675 C 0 0 0 0 0 0 -0.3733 7.7377 0.8260 S 0 0 0 0 0 0 0.9960 7.4099 -0.2295 C 0 0 0 0 0 0 1.0055 6.0367 -0.4015 N 0 0 0 0 0 0 2.0734 5.7915 -1.2403 C 0 0 0 0 0 0 2.6307 7.0153 -1.5076 C 0 0 0 0 0 0 1.9402 8.0472 -0.8575 N 0 0 0 0 0 0 3.8260 7.1773 -2.3937 C 0 0 0 0 0 0 4.3226 6.1448 -2.9012 O 0 0 0 0 0 0 3.3728 -0.7559 0.4251 H 0 0 0 0 0 0 1.6646 -0.9842 0.7807 H 0 0 0 0 0 0 2.1925 -0.5498 -0.8638 H 0 0 0 0 0 0 -0.1160 -0.0270 -0.3622 H 0 0 0 0 0 0 -2.0956 1.3348 -0.8763 H 0 0 0 0 0 0 -2.0340 3.8022 -0.6079 H 0 0 0 0 0 0 2.0597 3.5455 0.7168 H 0 0 0 0 0 0 -1.6886 5.7509 1.5612 H 0 0 0 0 0 0 2.3721 4.8191 -1.5942 H 0 0 0 0 0 0 4.2988 8.3142 -2.6096 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03868935 > 16.1026 > 0.000108249 > 1 > ZINC03868935-718 $$$$ ZINC03868935 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.2992 -0.4674 0.2688 C 0 0 0 0 0 0 2.2744 0.9353 0.4899 O 0 0 0 0 0 0 1.1176 1.6206 0.1931 C 0 0 0 0 0 0 -0.0842 1.0097 -0.2417 C 0 0 0 0 0 0 -1.2203 1.7945 -0.5182 C 0 0 0 0 0 0 -1.1701 3.1927 -0.3657 C 0 0 0 0 0 0 0.0210 3.8141 0.0606 C 0 0 0 0 0 0 1.1538 3.0209 0.3420 C 0 0 0 0 0 0 0.0710 5.2659 0.2205 C 0 0 0 0 0 0 -0.7678 6.0594 0.9684 C 0 0 0 0 0 0 -0.2669 7.7401 0.8146 S 0 0 0 0 0 0 1.0456 7.3182 -0.2586 C 0 0 0 0 0 0 1.0442 5.9615 -0.4425 N 0 0 0 0 0 0 2.1249 5.7609 -1.3199 C 0 0 0 0 0 0 2.6609 7.0093 -1.5658 C 0 0 0 0 0 0 3.7898 7.4183 -2.4010 C 0 0 0 0 0 0 4.4200 6.5429 -3.0215 O 0 0 0 0 0 0 3.2894 -0.8523 0.5124 H 0 0 0 0 0 0 1.5795 -0.9839 0.9052 H 0 0 0 0 0 0 2.0994 -0.7106 -0.7757 H 0 0 0 0 0 0 -0.1596 -0.0594 -0.3712 H 0 0 0 0 0 0 -2.1312 1.3198 -0.8537 H 0 0 0 0 0 0 -2.0458 3.7829 -0.5940 H 0 0 0 0 0 0 2.0703 3.4839 0.6794 H 0 0 0 0 0 0 -1.6067 5.7753 1.5851 H 0 0 0 0 0 0 2.4443 4.8042 -1.7101 H 0 0 0 0 0 0 4.0361 8.6440 -2.4269 O 0 5 0 0 0 0 1.9871 7.9928 -0.9005 N 0 3 0 0 0 0 2.2731 8.9639 -0.9936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 28 29 1 0 0 0 M CHG 2 27 -1 28 1 M END > ZINC03868935 > -46.3129 > 9.72823e-05 > 1 > ZINC03868935-719 $$$$ ZINC03868936 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.3045 5.2328 0.1818 C 0 0 0 0 0 0 2.3039 3.8523 -0.1468 O 0 0 0 0 0 0 1.1047 3.1709 -0.0980 C 0 0 0 0 0 0 -0.1539 3.8230 -0.0490 C 0 0 0 0 0 0 -1.3479 3.0788 -0.0052 C 0 0 0 0 0 0 -1.3014 1.6742 -0.0153 C 0 0 0 0 0 0 -0.0595 1.0173 -0.0696 C 0 0 0 0 0 0 1.1449 1.7542 -0.1048 C 0 0 0 0 0 0 2.4281 1.0425 -0.1580 C 0 0 0 0 0 0 3.4317 1.2046 -1.0769 C 0 0 0 0 0 0 4.7327 0.1043 -0.6742 S 0 0 0 0 0 0 3.9161 -0.5608 0.7354 C 0 0 0 0 0 0 2.7054 0.1064 0.8054 N 0 0 0 0 0 0 2.0801 -0.4113 1.9219 C 0 0 0 0 0 0 2.9353 -1.3540 2.4302 C 0 0 0 0 0 0 4.1094 -1.4449 1.6704 N 0 0 0 0 0 0 2.6050 -2.1609 3.6468 C 0 0 0 0 0 0 1.4977 -1.9599 4.1986 O 0 0 0 0 0 0 3.3340 5.5850 0.2449 H 0 0 0 0 0 0 1.8006 5.8235 -0.5838 H 0 0 0 0 0 0 1.8343 5.4145 1.1494 H 0 0 0 0 0 0 -0.2300 4.8986 -0.0451 H 0 0 0 0 0 0 -2.3004 3.5859 0.0385 H 0 0 0 0 0 0 -2.2140 1.0970 0.0235 H 0 0 0 0 0 0 -0.0305 -0.0636 -0.0737 H 0 0 0 0 0 0 3.4885 1.8789 -1.9156 H 0 0 0 0 0 0 1.1131 -0.1086 2.2858 H 0 0 0 0 0 0 3.4170 -3.0061 4.0812 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03868936 > 16.8989 > 3.49613e-05 > 1 > ZINC03868936-720 $$$$ ZINC03868936 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.3071 5.2956 -0.0166 C 0 0 0 0 0 0 2.3059 3.8824 -0.1691 O 0 0 0 0 0 0 1.0962 3.2196 -0.1006 C 0 0 0 0 0 0 -0.1558 3.8859 -0.0957 C 0 0 0 0 0 0 -1.3575 3.1561 -0.0346 C 0 0 0 0 0 0 -1.3268 1.7521 0.0153 C 0 0 0 0 0 0 -0.0919 1.0801 0.0088 C 0 0 0 0 0 0 1.1210 1.8032 -0.0392 C 0 0 0 0 0 0 2.3998 1.0827 -0.0422 C 0 0 0 0 0 0 3.4701 1.2789 -0.8844 C 0 0 0 0 0 0 4.7616 0.1618 -0.4643 S 0 0 0 0 0 0 3.8251 -0.5271 0.8395 C 0 0 0 0 0 0 2.6123 0.1072 0.8943 N 0 0 0 0 0 0 1.9810 -0.5186 1.9846 C 0 0 0 0 0 0 2.8667 -1.4666 2.4553 C 0 0 0 0 0 0 2.7474 -2.4162 3.5611 C 0 0 0 0 0 0 1.6931 -2.4289 4.2224 O 0 0 0 0 0 0 3.3360 5.6544 0.0080 H 0 0 0 0 0 0 1.8080 5.7872 -0.8526 H 0 0 0 0 0 0 1.8318 5.5984 0.9177 H 0 0 0 0 0 0 -0.2259 4.9618 -0.1408 H 0 0 0 0 0 0 -2.3056 3.6750 -0.0296 H 0 0 0 0 0 0 -2.2497 1.1906 0.0570 H 0 0 0 0 0 0 -0.0835 -0.0004 0.0360 H 0 0 0 0 0 0 3.5739 1.9994 -1.6813 H 0 0 0 0 0 0 0.9964 -0.2788 2.3604 H 0 0 0 0 0 0 3.7343 -3.1586 3.7561 O 0 5 0 0 0 0 4.0300 -1.4754 1.7411 N 0 3 0 0 0 0 4.7781 -2.1195 1.9829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 28 29 1 0 0 0 M CHG 2 27 -1 28 1 M END > ZINC03868936 > -45.8565 > 0.000152273 > 1 > ZINC03868936-721 $$$$ ZINC03868937 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.6884 1.4470 -0.7137 C 0 0 0 0 0 0 -0.5268 -0.0489 -0.4387 C 0 0 0 0 0 0 0.5356 -0.5320 -1.2453 O 0 0 0 0 0 0 0.7357 -1.8955 -1.3192 C 0 0 0 0 0 0 0.1814 -2.8107 -0.3885 C 0 0 0 0 0 0 0.4227 -4.1923 -0.5090 C 0 0 0 0 0 0 1.2248 -4.6771 -1.5565 C 0 0 0 0 0 0 1.7841 -3.7777 -2.4812 C 0 0 0 0 0 0 1.5412 -2.3905 -2.3747 C 0 0 0 0 0 0 2.1339 -1.4721 -3.3552 C 0 0 0 0 0 0 2.9092 -0.3713 -3.1002 C 0 0 0 0 0 0 3.3476 0.3618 -4.6285 S 0 0 0 0 0 0 2.4754 -0.8180 -5.5996 C 0 0 0 0 0 0 1.9041 -1.6905 -4.6896 N 0 0 0 0 0 0 1.2100 -2.6014 -5.4603 C 0 0 0 0 0 0 1.4221 -2.2324 -6.7631 C 0 0 0 0 0 0 2.2296 -1.0901 -6.8482 N 0 0 0 0 0 0 0.8422 -2.9925 -7.9147 C 0 0 0 0 0 0 0.1506 -4.0057 -7.6575 O 0 0 0 0 0 0 0.2267 1.9887 -0.4747 H 0 0 0 0 0 0 -0.9158 1.6236 -1.7655 H 0 0 0 0 0 0 -1.4977 1.8699 -0.1190 H 0 0 0 0 0 0 -0.3039 -0.2070 0.6172 H 0 0 0 0 0 0 -1.4567 -0.5685 -0.6763 H 0 0 0 0 0 0 -0.4338 -2.4751 0.4310 H 0 0 0 0 0 0 -0.0097 -4.8811 0.2016 H 0 0 0 0 0 0 1.4094 -5.7368 -1.6577 H 0 0 0 0 0 0 2.3976 -4.1573 -3.2867 H 0 0 0 0 0 0 3.2207 0.0408 -2.1545 H 0 0 0 0 0 0 0.6309 -3.4234 -5.0756 H 0 0 0 0 0 0 1.0548 -2.6170 -9.0879 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868937 > 14.8614 > 9.11622e-05 > 1 > ZINC03868937-722 $$$$ ZINC03868937 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.5899 1.5063 -0.5530 C 0 0 0 0 0 0 -0.4527 0.0017 -0.3143 C 0 0 0 0 0 0 0.4795 -0.5142 -1.2545 O 0 0 0 0 0 0 0.6727 -1.8808 -1.3077 C 0 0 0 0 0 0 0.1529 -2.7789 -0.3410 C 0 0 0 0 0 0 0.3929 -4.1618 -0.4435 C 0 0 0 0 0 0 1.1602 -4.6662 -1.5072 C 0 0 0 0 0 0 1.6825 -3.7855 -2.4707 C 0 0 0 0 0 0 1.4366 -2.3968 -2.3850 C 0 0 0 0 0 0 1.9875 -1.4930 -3.4021 C 0 0 0 0 0 0 2.6650 -0.3134 -3.1948 C 0 0 0 0 0 0 3.1032 0.3934 -4.7440 S 0 0 0 0 0 0 2.3508 -0.9151 -5.6233 C 0 0 0 0 0 0 1.8153 -1.7998 -4.7249 N 0 0 0 0 0 0 1.2296 -2.7727 -5.5552 C 0 0 0 0 0 0 1.4876 -2.3825 -6.8537 C 0 0 0 0 0 0 1.1289 -3.0083 -8.1259 C 0 0 0 0 0 0 0.4925 -4.0776 -8.1037 O 0 0 0 0 0 0 0.3653 2.0142 -0.4215 H 0 0 0 0 0 0 -0.9448 1.7100 -1.5636 H 0 0 0 0 0 0 -1.3019 1.9471 0.1451 H 0 0 0 0 0 0 -0.1057 -0.1774 0.7044 H 0 0 0 0 0 0 -1.4254 -0.4785 -0.4354 H 0 0 0 0 0 0 -0.4345 -2.4338 0.4959 H 0 0 0 0 0 0 -0.0099 -4.8369 0.2982 H 0 0 0 0 0 0 1.3496 -5.7279 -1.5835 H 0 0 0 0 0 0 2.2808 -4.1861 -3.2767 H 0 0 0 0 0 0 2.9020 0.1683 -2.2584 H 0 0 0 0 0 0 0.6853 -3.6419 -5.2142 H 0 0 0 0 0 0 1.5015 -2.4078 -9.1573 O 0 5 0 0 0 0 2.1904 -1.2133 -6.9037 N 0 3 0 0 0 0 2.4436 -0.8024 -7.7981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868937 > -48.0226 > 7.40667e-05 > 1 > ZINC03868937-723 $$$$ ZINC03868939 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.3075 4.3715 0.2222 C 0 0 0 0 0 0 -6.1387 3.3868 0.2861 C 0 0 0 0 0 0 -4.9771 4.0413 -0.2008 O 0 0 0 0 0 0 -3.7828 3.3539 -0.1781 C 0 0 0 0 0 0 -2.6300 4.0630 -0.5685 C 0 0 0 0 0 0 -1.3670 3.4407 -0.5758 C 0 0 0 0 0 0 -1.2354 2.0911 -0.1875 C 0 0 0 0 0 0 -2.3864 1.3732 0.1955 C 0 0 0 0 0 0 -3.6498 1.9960 0.2046 C 0 0 0 0 0 0 0.0657 1.4183 -0.2059 C 0 0 0 0 0 0 0.3568 0.2160 -0.7950 C 0 0 0 0 0 0 2.0524 -0.1307 -0.5281 S 0 0 0 0 0 0 2.3515 1.3424 0.3862 C 0 0 0 0 0 0 1.1352 2.0020 0.4273 N 0 0 0 0 0 0 1.3777 3.1459 1.1604 C 0 0 0 0 0 0 2.7070 3.1059 1.4925 C 0 0 0 0 0 0 3.3258 1.9506 0.9967 N 0 0 0 0 0 0 3.3672 4.1879 2.2882 C 0 0 0 0 0 0 2.6642 5.1618 2.6459 O 0 0 0 0 0 0 -7.1053 5.2528 0.8313 H 0 0 0 0 0 0 -7.4801 4.7044 -0.8013 H 0 0 0 0 0 0 -8.2260 3.9129 0.5878 H 0 0 0 0 0 0 -6.3639 2.5097 -0.3224 H 0 0 0 0 0 0 -5.9891 3.0610 1.3168 H 0 0 0 0 0 0 -2.7138 5.0992 -0.8609 H 0 0 0 0 0 0 -0.4972 4.0069 -0.8790 H 0 0 0 0 0 0 -2.2991 0.3398 0.4966 H 0 0 0 0 0 0 -4.5006 1.4090 0.5119 H 0 0 0 0 0 0 -0.2776 -0.4526 -1.3534 H 0 0 0 0 0 0 0.6428 3.8946 1.4035 H 0 0 0 0 0 0 4.5811 4.1063 2.5748 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868939 > 11.1035 > 0.000125808 > 1 > ZINC03868939-724 $$$$ ZINC03868939 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.3598 4.3311 0.2025 C 0 0 0 0 0 0 -6.1787 3.3633 0.2926 C 0 0 0 0 0 0 -5.0231 4.0221 -0.2048 O 0 0 0 0 0 0 -3.8231 3.3467 -0.1849 C 0 0 0 0 0 0 -2.6877 4.0551 -0.6238 C 0 0 0 0 0 0 -1.4181 3.4474 -0.6379 C 0 0 0 0 0 0 -1.2649 2.1126 -0.2096 C 0 0 0 0 0 0 -2.3973 1.3943 0.2252 C 0 0 0 0 0 0 -3.6670 2.0045 0.2412 C 0 0 0 0 0 0 0.0467 1.4680 -0.2289 C 0 0 0 0 0 0 0.3920 0.2821 -0.8350 C 0 0 0 0 0 0 2.1008 -0.0367 -0.5561 S 0 0 0 0 0 0 2.2887 1.4298 0.3749 C 0 0 0 0 0 0 1.0818 2.0743 0.4279 N 0 0 0 0 0 0 1.3658 3.2122 1.2039 C 0 0 0 0 0 0 2.7062 3.1370 1.5253 C 0 0 0 0 0 0 3.5531 4.0374 2.3067 C 0 0 0 0 0 0 3.0434 5.0661 2.7870 O 0 0 0 0 0 0 -7.1733 5.2289 0.7924 H 0 0 0 0 0 0 -7.5343 4.6388 -0.8286 H 0 0 0 0 0 0 -8.2740 3.8690 0.5748 H 0 0 0 0 0 0 -6.3911 2.4700 -0.2966 H 0 0 0 0 0 0 -6.0294 3.0628 1.3309 H 0 0 0 0 0 0 -2.7959 5.0790 -0.9519 H 0 0 0 0 0 0 -0.5654 4.0142 -0.9844 H 0 0 0 0 0 0 -2.2995 0.3737 0.5647 H 0 0 0 0 0 0 -4.5073 1.4229 0.5881 H 0 0 0 0 0 0 -0.2196 -0.3917 -1.4153 H 0 0 0 0 0 0 0.6515 3.9754 1.4804 H 0 0 0 0 0 0 4.7490 3.6944 2.4312 O 0 5 0 0 0 0 3.2923 2.0177 1.0079 N 0 3 0 0 0 0 4.2785 1.8325 1.1706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868939 > -49.5575 > 6.37826e-05 > 1 > ZINC03868939-725 $$$$ ZINC03868940 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.8216 -3.2750 -0.2394 C 0 0 0 0 0 0 6.6503 -4.0736 -0.1707 O 0 0 0 0 0 0 5.4249 -3.4420 -0.2319 C 0 0 0 0 0 0 5.2703 -2.0585 -0.4961 C 0 0 0 0 0 0 3.9910 -1.4777 -0.5473 C 0 0 0 0 0 0 2.8429 -2.2639 -0.3286 C 0 0 0 0 0 0 2.9924 -3.6417 -0.0723 C 0 0 0 0 0 0 4.2768 -4.2398 -0.0186 C 0 0 0 0 0 0 4.4820 -5.5818 0.2314 O 0 0 0 0 0 0 3.3683 -6.3722 0.6169 C 0 0 0 0 0 0 1.5002 -1.6800 -0.3962 C 0 0 0 0 0 0 0.4320 -2.1631 -1.1057 C 0 0 0 0 0 0 -0.9282 -1.0899 -0.8505 S 0 0 0 0 0 0 -0.0488 -0.0047 0.2191 C 0 0 0 0 0 0 1.2260 -0.5361 0.3124 N 0 0 0 0 0 0 1.9008 0.3114 1.1674 C 0 0 0 0 0 0 1.0069 1.2925 1.5087 C 0 0 0 0 0 0 -0.2397 1.0849 0.9035 N 0 0 0 0 0 0 1.3711 2.4242 2.4174 C 0 0 0 0 0 0 2.5438 2.4640 2.8580 O 0 0 0 0 0 0 7.8401 -2.5237 0.5515 H 0 0 0 0 0 0 8.6973 -3.9107 -0.1099 H 0 0 0 0 0 0 7.9119 -2.7837 -1.2090 H 0 0 0 0 0 0 6.1188 -1.4144 -0.6651 H 0 0 0 0 0 0 3.8950 -0.4206 -0.7546 H 0 0 0 0 0 0 2.0988 -4.2231 0.0889 H 0 0 0 0 0 0 2.8816 -5.9702 1.5067 H 0 0 0 0 0 0 2.6396 -6.4532 -0.1905 H 0 0 0 0 0 0 3.7090 -7.3796 0.8549 H 0 0 0 0 0 0 0.3581 -3.0285 -1.7438 H 0 0 0 0 0 0 2.9243 0.1941 1.4803 H 0 0 0 0 0 0 0.5223 3.2929 2.7118 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03868940 > 18.0832 > 8.56101e-05 > 1 > ZINC03868940-726 $$$$ ZINC03868940 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.8512 -3.3872 -0.3136 C 0 0 0 0 0 0 6.6577 -4.1411 -0.1634 O 0 0 0 0 0 0 5.4483 -3.4823 -0.2379 C 0 0 0 0 0 0 5.3246 -2.1023 -0.5335 C 0 0 0 0 0 0 4.0578 -1.4952 -0.5969 C 0 0 0 0 0 0 2.8944 -2.2544 -0.3645 C 0 0 0 0 0 0 3.0119 -3.6279 -0.0716 C 0 0 0 0 0 0 4.2839 -4.2494 -0.0026 C 0 0 0 0 0 0 4.4630 -5.5877 0.2802 O 0 0 0 0 0 0 3.3436 -6.3495 0.7050 C 0 0 0 0 0 0 1.5722 -1.6354 -0.4445 C 0 0 0 0 0 0 0.4980 -2.0409 -1.2031 C 0 0 0 0 0 0 -0.8504 -0.9410 -0.9356 S 0 0 0 0 0 0 0.0733 0.0197 0.1943 C 0 0 0 0 0 0 1.3249 -0.5231 0.3119 N 0 0 0 0 0 0 1.9494 0.3239 1.2446 C 0 0 0 0 0 0 1.0184 1.2872 1.5770 C 0 0 0 0 0 0 1.1101 2.4269 2.4882 C 0 0 0 0 0 0 2.1817 2.6207 3.0905 O 0 0 0 0 0 0 7.9273 -2.6042 0.4422 H 0 0 0 0 0 0 8.7099 -4.0472 -0.1905 H 0 0 0 0 0 0 7.9190 -2.9414 -1.3067 H 0 0 0 0 0 0 6.1904 -1.4857 -0.7196 H 0 0 0 0 0 0 3.9875 -0.4426 -0.8328 H 0 0 0 0 0 0 2.1115 -4.1935 0.1077 H 0 0 0 0 0 0 2.8739 -5.9130 1.5876 H 0 0 0 0 0 0 2.6040 -6.4475 -0.0903 H 0 0 0 0 0 0 3.6744 -7.3534 0.9714 H 0 0 0 0 0 0 0.4180 -2.8732 -1.8859 H 0 0 0 0 0 0 2.9605 0.2158 1.6118 H 0 0 0 0 0 0 0.0832 3.1329 2.5880 O 0 5 0 0 0 0 -0.1650 1.1001 0.9222 N 0 3 0 0 0 0 -0.9434 1.7358 1.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03868940 > -41.5642 > 5.68736e-05 > 1 > ZINC03868940-727 $$$$ ZINC03868941 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0747 1.4930 -0.0934 C 0 0 0 0 0 0 -0.2987 2.0890 1.1392 O 0 0 0 0 0 0 0.1170 1.4828 2.3040 C 0 0 0 0 0 0 1.0703 0.4392 2.3604 C 0 0 0 0 0 0 1.4440 -0.1188 3.5976 C 0 0 0 0 0 0 0.8721 0.3492 4.8058 C 0 0 0 0 0 0 -0.0825 1.3910 4.7503 C 0 0 0 0 0 0 -0.4456 1.9494 3.5064 C 0 0 0 0 0 0 -0.7017 1.8970 5.9778 C 0 0 0 0 0 0 -0.0830 2.5105 7.0348 C 0 0 0 0 0 0 -1.3004 2.8945 8.2340 S 0 0 0 0 0 0 -2.6301 2.2158 7.3014 C 0 0 0 0 0 0 -2.0537 1.7422 6.1362 N 0 0 0 0 0 0 -3.0992 1.2043 5.4142 C 0 0 0 0 0 0 -4.2204 1.3912 6.1807 C 0 0 0 0 0 0 -3.9167 2.0405 7.3855 N 0 0 0 0 0 0 -5.5775 0.9377 5.7407 C 0 0 0 0 0 0 -5.6722 0.3674 4.6286 O 0 0 0 0 0 0 1.2058 -0.1559 6.0452 O 0 0 0 0 0 0 1.8601 -1.4138 6.0993 C 0 0 0 0 0 0 -0.2382 0.4490 -0.1432 H 0 0 0 0 0 0 1.1511 1.5574 -0.2559 H 0 0 0 0 0 0 -0.4144 2.0228 -0.9107 H 0 0 0 0 0 0 1.5335 0.0515 1.4670 H 0 0 0 0 0 0 2.1792 -0.9074 3.5946 H 0 0 0 0 0 0 -1.1798 2.7418 3.4712 H 0 0 0 0 0 0 0.9600 2.7367 7.1829 H 0 0 0 0 0 0 -3.0069 0.7380 4.4480 H 0 0 0 0 0 0 2.8851 -1.3442 5.7339 H 0 0 0 0 0 0 1.9018 -1.7512 7.1348 H 0 0 0 0 0 0 1.3212 -2.1709 5.5275 H 0 0 0 0 0 0 -6.5729 1.1298 6.4722 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03868941 > 17.3117 > 6.18596e-05 > 1 > ZINC03868941-728 $$$$ ZINC03868941 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0857 1.4256 -0.0971 C 0 0 0 0 0 0 -0.4431 1.8805 1.1401 O 0 0 0 0 0 0 0.0494 1.3291 2.3013 C 0 0 0 0 0 0 1.1073 0.3927 2.3556 C 0 0 0 0 0 0 1.5500 -0.1101 3.5934 C 0 0 0 0 0 0 0.9422 0.3037 4.8045 C 0 0 0 0 0 0 -0.1252 1.2327 4.7509 C 0 0 0 0 0 0 -0.5507 1.7412 3.5045 C 0 0 0 0 0 0 -0.7829 1.6813 5.9836 C 0 0 0 0 0 0 -0.1833 2.1270 7.1392 C 0 0 0 0 0 0 -1.4185 2.5301 8.3240 S 0 0 0 0 0 0 -2.7030 2.0750 7.2312 C 0 0 0 0 0 0 -2.1498 1.6502 6.0524 N 0 0 0 0 0 0 -3.2767 1.3006 5.2857 C 0 0 0 0 0 0 -4.3793 1.5589 6.0751 C 0 0 0 0 0 0 -5.8070 1.3866 5.8082 C 0 0 0 0 0 0 -6.1562 0.9406 4.7001 O 0 0 0 0 0 0 1.3412 -0.1487 6.0466 O 0 0 0 0 0 0 2.2593 -1.2322 6.1041 C 0 0 0 0 0 0 -0.0616 0.3521 -0.2238 H 0 0 0 0 0 0 1.1474 1.6588 -0.1866 H 0 0 0 0 0 0 -0.4315 1.9272 -0.9151 H 0 0 0 0 0 0 1.6011 0.0474 1.4602 H 0 0 0 0 0 0 2.3662 -0.8156 3.5822 H 0 0 0 0 0 0 -1.3515 2.4652 3.4592 H 0 0 0 0 0 0 0.8695 2.2189 7.3579 H 0 0 0 0 0 0 -3.2521 0.9037 4.2804 H 0 0 0 0 0 0 3.2378 -0.9468 5.7158 H 0 0 0 0 0 0 2.3942 -1.5354 7.1424 H 0 0 0 0 0 0 1.8906 -2.0997 5.5544 H 0 0 0 0 0 0 -6.5811 1.7074 6.7364 O 0 5 0 0 0 0 -4.0251 2.0465 7.2999 N 0 3 0 0 0 0 -4.7374 2.2743 7.9882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03868941 > -46.732 > 0.000112831 > 1 > ZINC03868941-729 $$$$ ZINC03868943 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4048 -0.7722 -0.0430 C 0 0 0 0 0 0 -0.0826 -0.0365 0.0211 C 0 0 0 0 0 0 1.1324 -0.7458 0.0371 C 0 0 0 0 0 0 2.3546 -0.0494 0.0853 C 0 0 0 0 0 0 2.3818 1.3682 0.1124 C 0 0 0 0 0 0 1.1559 2.0788 0.0960 C 0 0 0 0 0 0 -0.0651 1.3700 0.0602 C 0 0 0 0 0 0 1.1397 3.5474 0.1248 C 0 0 0 0 0 0 1.7735 4.3688 1.0201 C 0 0 0 0 0 0 1.4143 6.0295 0.5977 S 0 0 0 0 0 0 0.4172 5.6040 -0.7881 C 0 0 0 0 0 0 0.4305 4.2207 -0.8376 N 0 0 0 0 0 0 -0.3404 3.8991 -1.9368 C 0 0 0 0 0 0 -0.7771 5.0909 -2.4537 C 0 0 0 0 0 0 -0.2870 6.1791 -1.7191 N 0 0 0 0 0 0 -1.6697 5.1637 -3.6531 C 0 0 0 0 0 0 -2.0307 4.0849 -4.1796 O 0 0 0 0 0 0 3.5528 2.0973 0.1613 O 0 0 0 0 0 0 4.7694 1.4330 -0.1418 C 0 0 0 0 0 0 -2.0915 -0.2616 -0.7198 H 0 0 0 0 0 0 -1.2737 -1.7919 -0.4053 H 0 0 0 0 0 0 -1.8631 -0.8116 0.9451 H 0 0 0 0 0 0 1.1336 -1.8254 0.0092 H 0 0 0 0 0 0 3.2634 -0.6293 0.1007 H 0 0 0 0 0 0 -0.9986 1.9158 0.0496 H 0 0 0 0 0 0 2.4078 4.1115 1.8523 H 0 0 0 0 0 0 -0.5373 2.8987 -2.2825 H 0 0 0 0 0 0 5.5714 2.1680 -0.2083 H 0 0 0 0 0 0 5.0386 0.7214 0.6393 H 0 0 0 0 0 0 4.7156 0.9165 -1.1014 H 0 0 0 0 0 0 -2.0377 6.2724 -4.0978 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868943 > 15.6542 > 7.94403e-05 > 1 > ZINC03868943-730 $$$$ ZINC03868943 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3526 -0.8478 -0.0539 C 0 0 0 0 0 0 -0.0417 -0.0898 0.0022 C 0 0 0 0 0 0 1.1796 -0.7864 0.0463 C 0 0 0 0 0 0 2.3951 -0.0793 0.0984 C 0 0 0 0 0 0 2.4092 1.3385 0.0973 C 0 0 0 0 0 0 1.1770 2.0368 0.0396 C 0 0 0 0 0 0 -0.0383 1.3174 0.0031 C 0 0 0 0 0 0 1.1547 3.5045 0.0318 C 0 0 0 0 0 0 1.8492 4.3581 0.8578 C 0 0 0 0 0 0 1.4769 6.0226 0.4299 S 0 0 0 0 0 0 0.4066 5.5180 -0.8551 C 0 0 0 0 0 0 0.3856 4.1492 -0.8990 N 0 0 0 0 0 0 -0.4808 3.8837 -1.9750 C 0 0 0 0 0 0 -0.9003 5.1103 -2.4486 C 0 0 0 0 0 0 -1.8105 5.4489 -3.5420 C 0 0 0 0 0 0 -2.3356 4.5229 -4.1870 O 0 0 0 0 0 0 3.5706 2.0839 0.1549 O 0 0 0 0 0 0 4.8110 1.4075 0.0001 C 0 0 0 0 0 0 -1.6654 -0.9831 -1.0898 H 0 0 0 0 0 0 -1.2573 -1.8319 0.4061 H 0 0 0 0 0 0 -2.1393 -0.3066 0.4729 H 0 0 0 0 0 0 1.1906 -1.8672 0.0428 H 0 0 0 0 0 0 3.3064 -0.6555 0.1397 H 0 0 0 0 0 0 -0.9796 1.8479 -0.0216 H 0 0 0 0 0 0 2.5427 4.1112 1.6471 H 0 0 0 0 0 0 -0.7438 2.9002 -2.3381 H 0 0 0 0 0 0 5.6186 2.1388 -0.0320 H 0 0 0 0 0 0 5.0074 0.7382 0.8386 H 0 0 0 0 0 0 4.8447 0.8405 -0.9315 H 0 0 0 0 0 0 -1.9969 6.6688 -3.7434 O 0 5 0 0 0 0 -0.3430 6.1428 -1.7507 N 0 3 0 0 0 0 -0.5572 7.1055 -1.9961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868943 > -47.6109 > 0.000101143 > 1 > ZINC03868943-731 $$$$ ZINC03868944 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.4172 1.3585 0.5453 C 0 0 0 0 0 0 -2.4120 -0.1244 0.2168 C 0 0 0 0 0 0 -3.5749 -0.8871 0.4566 C 0 0 0 0 0 0 -3.6064 -2.2721 0.2025 C 0 0 0 0 0 0 -2.4439 -2.8968 -0.3097 C 0 0 0 0 0 0 -1.2838 -2.1411 -0.5601 C 0 0 0 0 0 0 -1.2553 -0.7556 -0.3011 C 0 0 0 0 0 0 -0.0331 -0.0007 -0.5891 C 0 0 0 0 0 0 0.1326 0.9948 -1.5153 C 0 0 0 0 0 0 1.7950 1.5414 -1.4388 S 0 0 0 0 0 0 2.2506 0.4188 -0.1618 C 0 0 0 0 0 0 1.1004 -0.2949 0.1233 N 0 0 0 0 0 0 1.4617 -1.1685 1.1273 C 0 0 0 0 0 0 2.7904 -0.9332 1.3691 C 0 0 0 0 0 0 3.2901 0.0853 0.5455 N 0 0 0 0 0 0 3.5667 -1.6990 2.3942 C 0 0 0 0 0 0 2.9655 -2.5913 3.0367 O 0 0 0 0 0 0 -4.7852 -2.9319 0.4748 O 0 0 0 0 0 0 -4.7956 -4.3471 0.3609 C 0 0 0 0 0 0 -2.4253 1.9510 -0.3689 H 0 0 0 0 0 0 -3.2911 1.6317 1.1366 H 0 0 0 0 0 0 -1.5310 1.6248 1.1230 H 0 0 0 0 0 0 -4.4589 -0.4125 0.8554 H 0 0 0 0 0 0 -2.4114 -3.9546 -0.5183 H 0 0 0 0 0 0 -0.4024 -2.6328 -0.9475 H 0 0 0 0 0 0 -0.5762 1.4176 -2.2081 H 0 0 0 0 0 0 0.7997 -1.8774 1.5956 H 0 0 0 0 0 0 -5.7705 -4.7256 0.6674 H 0 0 0 0 0 0 -4.6276 -4.6645 -0.6689 H 0 0 0 0 0 0 -4.0459 -4.8051 1.0079 H 0 0 0 0 0 0 4.7754 -1.4449 2.5864 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868944 > 12.1649 > 9.56054e-05 > 1 > ZINC03868944-732 $$$$ ZINC03868944 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.3263 1.2933 0.6605 C 0 0 0 0 0 0 -2.3840 -0.1735 0.2682 C 0 0 0 0 0 0 -3.5630 -0.9063 0.5201 C 0 0 0 0 0 0 -3.6556 -2.2752 0.2024 C 0 0 0 0 0 0 -2.5378 -2.9165 -0.3831 C 0 0 0 0 0 0 -1.3599 -2.1916 -0.6433 C 0 0 0 0 0 0 -1.2741 -0.8213 -0.3239 C 0 0 0 0 0 0 -0.0386 -0.1005 -0.6195 C 0 0 0 0 0 0 0.1820 0.8424 -1.5959 C 0 0 0 0 0 0 1.8557 1.3824 -1.5085 S 0 0 0 0 0 0 2.1963 0.3204 -0.1624 C 0 0 0 0 0 0 1.0574 -0.3717 0.1479 N 0 0 0 0 0 0 1.4564 -1.1738 1.2304 C 0 0 0 0 0 0 2.7884 -0.8860 1.4528 C 0 0 0 0 0 0 3.7289 -1.4160 2.4394 C 0 0 0 0 0 0 3.3273 -2.2776 3.2424 O 0 0 0 0 0 0 -4.8478 -2.9017 0.4899 O 0 0 0 0 0 0 -4.9444 -4.2992 0.2562 C 0 0 0 0 0 0 -2.3228 1.9280 -0.2251 H 0 0 0 0 0 0 -3.1858 1.5731 1.2707 H 0 0 0 0 0 0 -1.4289 1.5009 1.2444 H 0 0 0 0 0 0 -4.4160 -0.4228 0.9743 H 0 0 0 0 0 0 -2.5589 -3.9639 -0.6424 H 0 0 0 0 0 0 -0.5166 -2.6980 -1.0909 H 0 0 0 0 0 0 -0.5034 1.2324 -2.3327 H 0 0 0 0 0 0 0.8182 -1.8675 1.7601 H 0 0 0 0 0 0 -5.9295 -4.6483 0.5656 H 0 0 0 0 0 0 -4.8291 -4.5351 -0.8025 H 0 0 0 0 0 0 -4.2027 -4.8528 0.8336 H 0 0 0 0 0 0 4.8892 -0.9520 2.3943 O 0 5 0 0 0 0 3.2593 0.0544 0.5813 N 0 3 0 0 0 0 4.2267 0.3625 0.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868944 > -47.9429 > 7.42663e-05 > 1 > ZINC03868944-733 $$$$ ZINC03868945 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.4831 -5.6960 0.4818 C 0 0 0 0 0 0 4.3124 -4.2326 0.1243 C 0 0 0 0 0 0 3.0212 -3.6654 0.0914 C 0 0 0 0 0 0 2.8419 -2.3040 -0.2262 C 0 0 0 0 0 0 3.9724 -1.5173 -0.5278 C 0 0 0 0 0 0 5.2630 -2.0772 -0.4932 C 0 0 0 0 0 0 5.4479 -3.4429 -0.1638 C 0 0 0 0 0 0 6.6809 -4.0591 -0.1099 O 0 0 0 0 0 0 7.8380 -3.2521 -0.2704 C 0 0 0 0 0 0 1.4896 -1.7399 -0.2682 C 0 0 0 0 0 0 0.3972 -2.2808 -0.8938 C 0 0 0 0 0 0 -0.9651 -1.2085 -0.6481 S 0 0 0 0 0 0 -0.0537 -0.0450 0.3064 C 0 0 0 0 0 0 1.2315 -0.5548 0.3764 N 0 0 0 0 0 0 1.9306 0.3553 1.1434 C 0 0 0 0 0 0 1.0391 1.3473 1.4587 C 0 0 0 0 0 0 -0.2297 1.0858 0.9249 N 0 0 0 0 0 0 1.4266 2.5417 2.2729 C 0 0 0 0 0 0 2.6166 2.6251 2.6574 O 0 0 0 0 0 0 4.9749 -6.2264 -0.3336 H 0 0 0 0 0 0 5.1014 -5.7918 1.3747 H 0 0 0 0 0 0 3.5251 -6.1778 0.6766 H 0 0 0 0 0 0 2.1591 -4.2726 0.3241 H 0 0 0 0 0 0 3.8543 -0.4738 -0.7852 H 0 0 0 0 0 0 6.0947 -1.4303 -0.7241 H 0 0 0 0 0 0 7.8773 -2.4574 0.4761 H 0 0 0 0 0 0 8.7271 -3.8689 -0.1418 H 0 0 0 0 0 0 7.8822 -2.8143 -1.2684 H 0 0 0 0 0 0 0.3086 -3.1887 -1.4676 H 0 0 0 0 0 0 2.9682 0.2690 1.4175 H 0 0 0 0 0 0 0.5790 3.4187 2.5464 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868945 > 10.0412 > 8.22668e-05 > 1 > ZINC03868945-734 $$$$ ZINC03868945 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.4698 -5.6965 0.5488 C 0 0 0 0 0 0 4.3211 -4.2402 0.1510 C 0 0 0 0 0 0 3.0402 -3.6519 0.1063 C 0 0 0 0 0 0 2.8875 -2.2973 -0.2507 C 0 0 0 0 0 0 4.0302 -1.5369 -0.5728 C 0 0 0 0 0 0 5.3103 -2.1205 -0.5289 C 0 0 0 0 0 0 5.4695 -3.4803 -0.1647 C 0 0 0 0 0 0 6.6887 -4.1204 -0.1000 O 0 0 0 0 0 0 7.8634 -3.3591 -0.3396 C 0 0 0 0 0 0 1.5528 -1.7026 -0.3014 C 0 0 0 0 0 0 0.4449 -2.1827 -0.9610 C 0 0 0 0 0 0 -0.9064 -1.0844 -0.7033 S 0 0 0 0 0 0 0.0618 -0.0236 0.2916 C 0 0 0 0 0 0 1.3279 -0.5375 0.3790 N 0 0 0 0 0 0 1.9875 0.3890 1.2060 C 0 0 0 0 0 0 1.0593 1.3630 1.5144 C 0 0 0 0 0 0 1.1804 2.5728 2.3267 C 0 0 0 0 0 0 2.2799 2.8299 2.8499 O 0 0 0 0 0 0 4.9436 -6.2594 -0.2558 H 0 0 0 0 0 0 5.0982 -5.7794 1.4361 H 0 0 0 0 0 0 3.5076 -6.1584 0.7692 H 0 0 0 0 0 0 2.1733 -4.2426 0.3630 H 0 0 0 0 0 0 3.9336 -0.4999 -0.8616 H 0 0 0 0 0 0 6.1569 -1.5009 -0.7821 H 0 0 0 0 0 0 7.9561 -2.5341 0.3681 H 0 0 0 0 0 0 8.7375 -3.9983 -0.2155 H 0 0 0 0 0 0 7.8840 -2.9678 -1.3575 H 0 0 0 0 0 0 0.3436 -3.0697 -1.5676 H 0 0 0 0 0 0 3.0191 0.3221 1.5224 H 0 0 0 0 0 0 0.1477 3.2701 2.4291 O 0 5 0 0 0 0 -0.1551 1.1079 0.9449 N 0 3 0 0 0 0 -0.9356 1.7422 1.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868945 > -50.7909 > 0.000104494 > 1 > ZINC03868945-735 $$$$ ZINC03868947 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.8073 2.5418 0.4505 C 0 0 0 0 0 0 -2.6356 2.4754 1.2494 O 0 0 0 0 0 0 -1.4185 2.4037 0.6101 C 0 0 0 0 0 0 -1.2512 2.4368 -0.7996 C 0 0 0 0 0 0 0.0349 2.3591 -1.3794 C 0 0 0 0 0 0 1.1881 2.2454 -0.5718 C 0 0 0 0 0 0 2.6020 2.1500 -0.7743 C 0 0 0 0 0 0 3.1638 2.0500 0.4777 C 0 0 0 0 0 0 2.2098 2.1007 1.4632 O 0 0 0 0 0 0 0.9898 2.2128 0.8298 C 0 0 0 0 0 0 -0.2779 2.2915 1.4271 C 0 0 0 0 0 0 4.5455 1.9254 0.9237 C 0 0 0 0 0 0 5.1073 2.4662 2.0475 C 0 0 0 0 0 0 6.7909 1.9894 2.0945 S 0 0 0 0 0 0 6.7085 1.0467 0.6089 C 0 0 0 0 0 0 5.3981 1.1545 0.1733 N 0 0 0 0 0 0 5.3459 0.3889 -0.9757 C 0 0 0 0 0 0 6.6132 -0.0949 -1.1661 C 0 0 0 0 0 0 7.4805 0.3236 -0.1489 N 0 0 0 0 0 0 6.9685 -0.9563 -2.3368 C 0 0 0 0 0 0 6.0637 -1.2141 -3.1651 O 0 0 0 0 0 0 -3.8199 3.4436 -0.1630 H 0 0 0 0 0 0 -3.9018 1.6650 -0.1916 H 0 0 0 0 0 0 -4.6831 2.5718 1.0984 H 0 0 0 0 0 0 -2.0977 2.5199 -1.4642 H 0 0 0 0 0 0 0.1464 2.3810 -2.4528 H 0 0 0 0 0 0 3.1190 2.1473 -1.7232 H 0 0 0 0 0 0 -0.3704 2.2604 2.5004 H 0 0 0 0 0 0 4.6577 3.0827 2.8085 H 0 0 0 0 0 0 4.4701 0.2243 -1.5788 H 0 0 0 0 0 0 8.1332 -1.3890 -2.4702 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868947 > -0.0218621 > 0.000123328 > 1 > ZINC03868947-736 $$$$ ZINC03868947 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -3.6037 1.6103 0.1929 C 0 0 0 0 0 0 -2.3273 1.0724 0.5055 O 0 0 0 0 0 0 -1.2151 1.8383 0.2421 C 0 0 0 0 0 0 -1.2552 3.1550 -0.2872 C 0 0 0 0 0 0 -0.0652 3.8777 -0.5282 C 0 0 0 0 0 0 1.1962 3.3069 -0.2485 C 0 0 0 0 0 0 2.5712 3.7051 -0.3485 C 0 0 0 0 0 0 3.3064 2.6314 0.0936 C 0 0 0 0 0 0 2.5066 1.5929 0.4900 O 0 0 0 0 0 0 1.2034 1.9913 0.2775 C 0 0 0 0 0 0 0.0348 1.2574 0.5257 C 0 0 0 0 0 0 4.7470 2.4803 0.2399 C 0 0 0 0 0 0 5.6656 3.4256 0.6264 C 0 0 0 0 0 0 7.2694 2.7026 0.6157 S 0 0 0 0 0 0 6.6441 1.1596 0.0815 C 0 0 0 0 0 0 5.2848 1.2566 -0.0562 N 0 0 0 0 0 0 4.9209 -0.0335 -0.4857 C 0 0 0 0 0 0 6.0910 -0.7622 -0.5625 C 0 0 0 0 0 0 6.3318 -2.1511 -0.9533 C 0 0 0 0 0 0 5.3612 -2.8540 -1.2882 O 0 0 0 0 0 0 -3.8083 2.5122 0.7712 H 0 0 0 0 0 0 -3.6925 1.8336 -0.8711 H 0 0 0 0 0 0 -4.3725 0.8786 0.4410 H 0 0 0 0 0 0 -2.1948 3.6349 -0.5184 H 0 0 0 0 0 0 -0.1225 4.8766 -0.9326 H 0 0 0 0 0 0 2.9278 4.6529 -0.7184 H 0 0 0 0 0 0 0.0936 0.2572 0.9264 H 0 0 0 0 0 0 5.5053 4.4528 0.9130 H 0 0 0 0 0 0 3.9113 -0.3571 -0.6997 H 0 0 0 0 0 0 7.5235 -2.5292 -0.9222 O 0 5 0 0 0 0 7.1777 -0.0177 -0.2054 N 0 3 0 0 0 0 8.1066 -0.4308 -0.2157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868947 > -63.7415 > 7.20512e-05 > 1 > ZINC03868947-737 $$$$ ZINC03868950 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0301 1.2255 -2.5739 C 0 0 0 0 0 0 -0.6425 1.7246 -1.2597 C 0 0 0 0 0 0 -0.1296 0.9530 -0.0357 C 0 0 0 0 0 0 -0.7460 1.4614 1.2526 C 0 0 0 0 0 0 -0.1303 2.5096 1.9665 C 0 0 0 0 0 0 -0.7096 2.9921 3.1555 C 0 0 0 0 0 0 -1.9152 2.4393 3.6395 C 0 0 0 0 0 0 -2.5239 1.3855 2.9258 C 0 0 0 0 0 0 -1.9454 0.9003 1.7367 C 0 0 0 0 0 0 -2.5267 2.9220 4.8807 C 0 0 0 0 0 0 -2.9598 2.1560 5.9309 C 0 0 0 0 0 0 -3.6017 3.2228 7.1621 S 0 0 0 0 0 0 -3.2922 4.6923 6.2454 C 0 0 0 0 0 0 -2.7197 4.2701 5.0578 N 0 0 0 0 0 0 -2.4991 5.4288 4.3407 C 0 0 0 0 0 0 -2.9290 6.4554 5.1406 C 0 0 0 0 0 0 -3.4377 5.9802 6.3567 N 0 0 0 0 0 0 -2.8422 7.8892 4.7201 C 0 0 0 0 0 0 -2.3447 8.1401 3.5975 O 0 0 0 0 0 0 1.0551 1.3316 -2.5682 H 0 0 0 0 0 0 -0.2655 0.1749 -2.7456 H 0 0 0 0 0 0 -0.4144 1.7950 -3.4205 H 0 0 0 0 0 0 -1.7291 1.6438 -1.3124 H 0 0 0 0 0 0 -0.4222 2.7864 -1.1383 H 0 0 0 0 0 0 -0.3495 -0.1101 -0.1409 H 0 0 0 0 0 0 0.9558 1.0362 0.0333 H 0 0 0 0 0 0 0.7845 2.9554 1.6038 H 0 0 0 0 0 0 -0.2266 3.7961 3.6936 H 0 0 0 0 0 0 -3.4481 0.9566 3.2837 H 0 0 0 0 0 0 -2.4313 0.1030 1.1939 H 0 0 0 0 0 0 -2.9338 1.0868 6.0631 H 0 0 0 0 0 0 -2.0729 5.4743 3.3529 H 0 0 0 0 0 0 -3.2544 8.7932 5.4786 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03868950 > 12.842 > 9.85728e-05 > 1 > ZINC03868950-738 $$$$ ZINC03868950 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0256 1.1764 -2.5913 C 0 0 0 0 0 0 -0.6251 1.6947 -1.2787 C 0 0 0 0 0 0 -0.1472 0.8996 -0.0555 C 0 0 0 0 0 0 -0.7494 1.4254 1.2334 C 0 0 0 0 0 0 -0.0945 2.4424 1.9572 C 0 0 0 0 0 0 -0.6590 2.9390 3.1474 C 0 0 0 0 0 0 -1.8857 2.4269 3.6224 C 0 0 0 0 0 0 -2.5364 1.4059 2.8984 C 0 0 0 0 0 0 -1.9724 0.9091 1.7074 C 0 0 0 0 0 0 -2.4771 2.9335 4.8593 C 0 0 0 0 0 0 -2.8921 2.2070 5.9513 C 0 0 0 0 0 0 -3.5268 3.3049 7.1723 S 0 0 0 0 0 0 -3.2226 4.7015 6.1674 C 0 0 0 0 0 0 -2.6693 4.2815 4.9876 N 0 0 0 0 0 0 -2.4906 5.4822 4.2779 C 0 0 0 0 0 0 -2.9409 6.4918 5.1047 C 0 0 0 0 0 0 -2.9948 7.9392 4.9026 C 0 0 0 0 0 0 -2.5737 8.4063 3.8288 O 0 0 0 0 0 0 1.0629 1.2405 -2.5815 H 0 0 0 0 0 0 -0.2994 0.1358 -2.7682 H 0 0 0 0 0 0 -0.3834 1.7615 -3.4390 H 0 0 0 0 0 0 -1.7135 1.6542 -1.3388 H 0 0 0 0 0 0 -0.3646 2.7469 -1.1548 H 0 0 0 0 0 0 -0.4063 -0.1541 -0.1678 H 0 0 0 0 0 0 0.9407 0.9398 0.0163 H 0 0 0 0 0 0 0.8415 2.8477 1.5993 H 0 0 0 0 0 0 -0.1412 3.7150 3.6935 H 0 0 0 0 0 0 -3.4806 1.0084 3.2403 H 0 0 0 0 0 0 -2.4852 0.1361 1.1528 H 0 0 0 0 0 0 -2.8554 1.1408 6.1146 H 0 0 0 0 0 0 -2.0809 5.5631 3.2806 H 0 0 0 0 0 0 -3.4678 8.6073 5.8479 O 0 5 0 0 0 0 -3.4047 6.0072 6.2940 N 0 3 0 0 0 0 -3.7719 6.6409 6.9989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC03868950 > -48.7643 > 5.18406e-05 > 1 > ZINC03868950-739 $$$$ ZINC03868959 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.9726 -0.7344 -0.5967 C 0 0 0 0 0 0 -5.0298 -0.3154 0.5408 C 0 0 0 0 0 0 -5.6424 -0.5885 1.9222 C 0 0 0 0 0 0 -3.6614 -0.9673 0.3991 C 0 0 0 0 0 0 -3.5171 -2.3648 0.4583 C 0 0 0 0 0 0 -2.2412 -2.9381 0.3310 C 0 0 0 0 0 0 -1.0925 -2.1437 0.1388 C 0 0 0 0 0 0 -1.2247 -0.7327 0.0614 C 0 0 0 0 0 0 -2.5185 -0.1650 0.2050 C 0 0 0 0 0 0 -0.0317 0.0280 -0.1403 C 0 0 0 0 0 0 1.1891 -0.6771 -0.2127 C 0 0 0 0 0 0 1.2186 -2.0714 -0.1159 C 0 0 0 0 0 0 0.0900 -2.7876 0.0452 N 0 0 0 0 0 0 2.4747 -2.8518 -0.1897 C 0 0 0 0 0 0 2.5009 -4.1674 -0.7000 C 0 0 0 0 0 0 3.7167 -4.8748 -0.7611 C 0 0 0 0 0 0 4.8798 -4.2373 -0.3042 C 0 0 0 0 0 0 4.8866 -2.9864 0.1870 N 0 0 0 0 0 0 3.7114 -2.3168 0.2351 C 0 0 0 0 0 0 0.0380 1.5333 -0.2864 C 0 0 0 0 0 0 -0.9622 2.1948 -0.6385 O 0 0 0 0 0 0 -5.5365 -0.4875 -1.5655 H 0 0 0 0 0 0 -6.1708 -1.8058 -0.5848 H 0 0 0 0 0 0 -6.9287 -0.2162 -0.5249 H 0 0 0 0 0 0 -4.8910 0.7643 0.4593 H 0 0 0 0 0 0 -4.9763 -0.2400 2.7125 H 0 0 0 0 0 0 -6.5929 -0.0684 2.0397 H 0 0 0 0 0 0 -5.8208 -1.6515 2.0829 H 0 0 0 0 0 0 -4.3793 -2.9966 0.6059 H 0 0 0 0 0 0 -2.1215 -4.0069 0.3845 H 0 0 0 0 0 0 -2.6517 0.9042 0.1719 H 0 0 0 0 0 0 2.0882 -0.0948 -0.3627 H 0 0 0 0 0 0 1.5911 -4.6338 -1.0487 H 0 0 0 0 0 0 3.7532 -5.8807 -1.1496 H 0 0 0 0 0 0 5.8316 -4.7468 -0.3337 H 0 0 0 0 0 0 3.7676 -1.3181 0.6425 H 0 0 0 0 0 0 1.1445 2.0861 -0.0864 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03868959 > -50.7832 > 7.77348e-05 > 1 > ZINC03868959-740 $$$$ ZINC03868960 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6127 1.5507 0.0563 C 0 0 0 0 0 0 0.1265 1.1701 -0.0092 C 0 0 0 0 0 0 -0.5421 1.6907 -1.2898 C 0 0 0 0 0 0 -0.6214 1.6275 1.2354 C 0 0 0 0 0 0 -0.7325 2.9933 1.5503 C 0 0 0 0 0 0 -1.4229 3.3861 2.7087 C 0 0 0 0 0 0 -2.0172 2.4404 3.5687 C 0 0 0 0 0 0 -1.9261 1.0582 3.2551 C 0 0 0 0 0 0 -1.2139 0.6741 2.0883 C 0 0 0 0 0 0 -2.5493 0.1383 4.1540 C 0 0 0 0 0 0 -3.1795 0.6717 5.2972 C 0 0 0 0 0 0 -3.2048 2.0501 5.5219 C 0 0 0 0 0 0 -2.6405 2.9181 4.6623 N 0 0 0 0 0 0 -3.8481 2.6405 6.7156 C 0 0 0 0 0 0 -3.9875 1.9126 7.9151 C 0 0 0 0 0 0 -4.6101 2.5134 9.0179 C 0 0 0 0 0 0 -5.0910 3.7707 9.0017 N 0 0 0 0 0 0 -4.9609 4.4714 7.8602 C 0 0 0 0 0 0 -4.3561 3.9568 6.7061 C 0 0 0 0 0 0 -2.5940 -1.3658 3.9893 C 0 0 0 0 0 0 -2.4287 -1.8990 2.8714 O 0 0 0 0 0 0 1.7530 2.6310 0.0858 H 0 0 0 0 0 0 2.0771 1.1306 0.9493 H 0 0 0 0 0 0 2.1545 1.1667 -0.8080 H 0 0 0 0 0 0 0.0758 0.0801 -0.0429 H 0 0 0 0 0 0 -1.5830 1.3682 -1.3365 H 0 0 0 0 0 0 -0.5289 2.7792 -1.3401 H 0 0 0 0 0 0 -0.0395 1.3087 -2.1782 H 0 0 0 0 0 0 -0.2863 3.7389 0.9103 H 0 0 0 0 0 0 -1.5040 4.4301 2.9602 H 0 0 0 0 0 0 -1.1085 -0.3675 1.8311 H 0 0 0 0 0 0 -3.6534 -0.0191 5.9798 H 0 0 0 0 0 0 -3.6112 0.9030 7.9918 H 0 0 0 0 0 0 -4.7223 1.9697 9.9443 H 0 0 0 0 0 0 -5.3538 5.4774 7.8683 H 0 0 0 0 0 0 -4.2756 4.5584 5.8130 H 0 0 0 0 0 0 -2.8464 -2.0525 5.0066 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03868960 > -95.5451 > 4.866e-05 > 1 > ZINC03868960-741 $$$$ ZINC03875311 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.3331 1.5855 -1.1222 C 0 0 0 0 0 0 0.0925 1.0136 0.2437 C 0 0 2 0 0 0 0.0154 -0.0724 0.1927 H 0 0 0 0 0 0 -0.7959 1.5193 1.3824 C 0 0 0 0 0 0 -0.8699 2.8988 1.6845 C 0 0 0 0 0 0 -1.7007 3.3595 2.7236 C 0 0 0 0 0 0 -2.4653 2.4371 3.4594 C 0 0 0 0 0 0 -2.4005 1.0623 3.1736 C 0 0 0 0 0 0 -1.5680 0.6040 2.1315 C 0 0 0 0 0 0 -3.2350 0.0943 3.9913 C 0 0 0 0 0 0 -2.6870 -0.1747 5.3988 C 0 0 0 0 0 0 -2.6576 -1.3524 5.7656 O 0 0 0 0 0 0 -2.2360 0.9471 6.2984 C 0 0 0 0 0 0 -1.4717 0.5676 7.4312 C 0 0 0 0 0 0 -0.9889 1.5191 8.3489 C 0 0 0 0 0 0 -1.2678 2.8814 8.1555 C 0 0 0 0 0 0 -2.0334 3.2827 7.0477 C 0 0 0 0 0 0 -2.5236 2.3356 6.1251 C 0 0 0 0 0 0 -3.4832 2.9727 4.7868 S 0 0 0 0 0 0 1.5689 1.3293 0.5548 C 0 0 0 0 0 0 2.2022 0.4759 1.2139 O 0 0 0 0 0 0 -0.2721 2.6738 -1.1342 H 0 0 0 0 0 0 0.3218 1.2156 -1.9111 H 0 0 0 0 0 0 -1.3549 1.2994 -1.3652 H 0 0 0 0 0 0 -0.2639 3.5982 1.1244 H 0 0 0 0 0 0 -1.7379 4.4124 2.9567 H 0 0 0 0 0 0 -1.5048 -0.4511 1.9082 H 0 0 0 0 0 0 -4.2590 0.4575 4.0691 H 0 0 0 0 0 0 -3.2886 -0.8544 3.4581 H 0 0 0 0 0 0 -1.2327 -0.4737 7.5991 H 0 0 0 0 0 0 -0.3974 1.2011 9.1954 H 0 0 0 0 0 0 -0.8932 3.6180 8.8509 H 0 0 0 0 0 0 -2.2465 4.3311 6.8991 H 0 0 0 0 0 0 2.0452 2.3996 0.1113 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03875311 > 2_R_20_4_1_3 > 28.2922 > 6.28356e-05 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC03875311-742 $$$$ ZINC03883019 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5671 1.4984 0.2325 C 0 0 0 0 0 0 1.2302 2.2062 0.1244 C 0 0 0 0 0 0 0.0095 1.4563 0.0568 C 0 0 0 0 0 0 -1.1708 2.1815 -0.0247 C 0 0 0 0 0 0 -1.1271 3.5429 -0.0622 N 0 0 0 0 0 0 0.1050 4.2166 0.0008 C 0 0 0 0 0 0 1.2545 3.5367 0.0926 N 0 0 0 0 0 0 -0.2042 5.5574 -0.0620 C 0 0 0 0 0 0 -1.6169 5.5991 -0.1619 C 0 0 0 0 0 0 -2.1880 4.4180 -0.1686 N 0 0 0 0 0 0 0.7126 6.7059 -0.0363 C 0 0 0 0 0 0 1.9625 6.6320 0.6191 C 0 0 0 0 0 0 2.8270 7.7432 0.6432 C 0 0 0 0 0 0 2.4513 8.9438 0.0126 C 0 0 0 0 0 0 1.2085 9.0293 -0.6420 C 0 0 0 0 0 0 0.3447 7.9171 -0.6650 C 0 0 0 0 0 0 -2.5370 1.5073 -0.0926 C 0 0 0 0 0 0 0.0134 -0.0762 0.0733 C 0 0 0 0 0 0 -0.0803 -0.6673 1.4960 C 0 0 0 0 0 0 -0.0584 -2.1988 1.5048 C 0 0 0 0 0 0 0.0518 -2.7983 0.4128 O 0 0 0 0 0 0 2.7852 0.9585 -0.6886 H 0 0 0 0 0 0 3.3761 2.2075 0.4087 H 0 0 0 0 0 0 2.5617 0.7867 1.0578 H 0 0 0 0 0 0 -2.2368 6.4818 -0.2259 H 0 0 0 0 0 0 2.2700 5.7220 1.1139 H 0 0 0 0 0 0 3.7792 7.6693 1.1473 H 0 0 0 0 0 0 3.1156 9.7952 0.0302 H 0 0 0 0 0 0 0.9170 9.9472 -1.1303 H 0 0 0 0 0 0 -0.5998 8.0016 -1.1810 H 0 0 0 0 0 0 -2.5839 0.6458 0.5722 H 0 0 0 0 0 0 -3.3462 2.1739 0.2034 H 0 0 0 0 0 0 -2.7318 1.1662 -1.1087 H 0 0 0 0 0 0 -0.8038 -0.4625 -0.5366 H 0 0 0 0 0 0 0.9098 -0.4555 -0.4176 H 0 0 0 0 0 0 0.7483 -0.3236 2.1126 H 0 0 0 0 0 0 -0.9950 -0.3458 1.9910 H 0 0 0 0 0 0 -0.1510 -2.7432 2.6246 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03883019 > 0.581702 > 5.19337e-05 > 1 > ZINC03883019-743 $$$$ ZINC03883259 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.6849 -6.9215 -1.1586 C 0 0 0 0 0 0 -5.7401 -5.6022 -0.6389 O 0 0 0 0 0 0 -4.5526 -4.9202 -0.4796 C 0 0 0 0 0 0 -4.6276 -3.6193 0.0552 C 0 0 0 0 0 0 -3.4648 -2.8497 0.2513 C 0 0 0 0 0 0 -2.1972 -3.3711 -0.0880 C 0 0 0 0 0 0 -2.1165 -4.6752 -0.6191 C 0 0 0 0 0 0 -3.2798 -5.4444 -0.8159 C 0 0 0 0 0 0 -0.9108 -2.5609 0.1178 C 0 0 1 0 0 0 -0.2254 -2.9497 -0.6369 H 0 0 0 0 0 0 -1.1160 -1.0546 -0.2148 C 0 0 0 0 0 0 0.1772 -0.2848 -0.4864 C 0 0 0 0 0 0 1.1079 -0.8926 -1.0600 O 0 0 0 0 0 0 -0.2373 -2.7815 1.4195 N 0 0 0 0 0 0 1.2399 -2.6725 1.4850 C 0 0 0 0 0 0 1.5747 -3.2225 2.8442 C 0 0 0 0 0 0 2.8228 -3.3915 3.4664 C 0 0 0 0 0 0 2.8328 -3.9327 4.7733 C 0 0 0 0 0 0 1.6204 -4.2861 5.4198 C 0 0 0 0 0 0 0.3778 -4.1027 4.7687 C 0 0 0 0 0 0 0.3963 -3.5622 3.4715 C 0 0 0 0 0 0 -0.7516 -3.2790 2.5749 C 0 0 0 0 0 0 -1.9224 -3.5076 2.8837 O 0 0 0 0 0 0 -6.6946 -7.3271 -1.2177 H 0 0 0 0 0 0 -5.2642 -6.9354 -2.1650 H 0 0 0 0 0 0 -5.1020 -7.5796 -0.5127 H 0 0 0 0 0 0 -5.5881 -3.2071 0.3246 H 0 0 0 0 0 0 -3.5502 -1.8618 0.6782 H 0 0 0 0 0 0 -1.1534 -5.0892 -0.8787 H 0 0 0 0 0 0 -3.1649 -6.4347 -1.2263 H 0 0 0 0 0 0 -1.6653 -0.5524 0.5808 H 0 0 0 0 0 0 -1.7106 -0.9563 -1.1221 H 0 0 0 0 0 0 1.7235 -3.2424 0.6913 H 0 0 0 0 0 0 1.5688 -1.6350 1.4285 H 0 0 0 0 0 0 3.7369 -3.1112 2.9631 H 0 0 0 0 0 0 3.7738 -4.0739 5.2838 H 0 0 0 0 0 0 1.6443 -4.6962 6.4185 H 0 0 0 0 0 0 -0.5583 -4.3633 5.2413 H 0 0 0 0 0 0 0.2187 0.9006 -0.0982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 39 -1 M END > ZINC03883259 > 9_R_14_6_11_10 > 1.8902 > 5.15338e-05 > 1 > 9_R_14_6_11_10 > 9_R_14_6_11_10 > ZINC03883259-744 $$$$ ZINC03884210 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.8790 4.7852 0.1355 C 0 0 0 0 0 0 5.4296 4.3584 0.0451 C 0 0 0 0 0 0 4.7012 4.0660 1.2163 C 0 0 0 0 0 0 3.3561 3.6568 1.1299 C 0 0 0 0 0 0 2.7240 3.5325 -0.1262 C 0 0 0 0 0 0 3.4597 3.8263 -1.2964 C 0 0 0 0 0 0 4.8048 4.2340 -1.2124 C 0 0 0 0 0 0 1.2507 3.1204 -0.1999 C 0 0 1 0 0 0 0.8898 2.9401 0.8135 H 0 0 0 0 0 0 0.3846 4.2242 -0.8446 C 0 0 0 0 0 0 -1.1208 3.9426 -0.7570 C 0 0 0 0 0 0 -1.6418 3.9064 0.3609 O 0 0 0 0 0 0 -1.9374 3.8797 -2.0113 C 0 0 0 0 0 0 -1.3713 3.6370 -3.2862 C 0 0 0 0 0 0 -2.1852 3.5745 -4.4348 C 0 0 0 0 0 0 -3.5766 3.7485 -4.3258 C 0 0 0 0 0 0 -4.1552 3.9758 -3.0640 C 0 0 0 0 0 0 -3.3411 4.0342 -1.9153 C 0 0 0 0 0 0 -4.5732 3.6795 -5.7331 Cl 0 0 0 0 0 0 1.1143 1.7914 -0.9635 C 0 0 0 0 0 0 1.0274 0.7461 -0.2858 O 0 0 0 0 0 0 7.5276 3.9102 0.0939 H 0 0 0 0 0 0 7.1396 5.4483 -0.6895 H 0 0 0 0 0 0 7.0706 5.3143 1.0691 H 0 0 0 0 0 0 5.1687 4.1455 2.1861 H 0 0 0 0 0 0 2.8070 3.4280 2.0314 H 0 0 0 0 0 0 2.9885 3.7153 -2.2636 H 0 0 0 0 0 0 5.3511 4.4388 -2.1208 H 0 0 0 0 0 0 0.5639 5.1591 -0.3177 H 0 0 0 0 0 0 0.6978 4.3946 -1.8710 H 0 0 0 0 0 0 -0.3121 3.4634 -3.4046 H 0 0 0 0 0 0 -1.7364 3.3773 -5.3968 H 0 0 0 0 0 0 -5.2239 4.0982 -2.9755 H 0 0 0 0 0 0 -3.7991 4.1986 -0.9501 H 0 0 0 0 0 0 1.0570 1.8512 -2.2128 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03884210 > 8_R_20_5_10_9 > 2.95136 > 9.30614e-05 > 1 > 8_R_20_5_10_9 > 8_R_20_5_10_9 > ZINC03884210-745 $$$$ ZINC03884489 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.6485 4.6106 -4.5727 C 0 0 0 0 0 0 -6.8264 4.2752 -3.3467 C 0 0 0 0 0 0 -6.8869 2.9853 -2.7820 C 0 0 0 0 0 0 -6.1153 2.6744 -1.6456 C 0 0 0 0 0 0 -5.2772 3.6467 -1.0585 C 0 0 0 0 0 0 -5.2165 4.9364 -1.6329 C 0 0 0 0 0 0 -5.9860 5.2487 -2.7702 C 0 0 0 0 0 0 -4.4475 3.2761 0.1776 C 0 0 2 0 0 0 -5.0275 2.4911 0.6652 H 0 0 0 0 0 0 -4.3644 4.4496 1.1959 C 0 0 0 0 0 0 -3.9521 4.0315 2.6080 C 0 0 0 0 0 0 -4.3563 2.9254 3.0298 O 0 0 0 0 0 0 -3.1264 2.6748 -0.1192 N 0 0 0 0 0 0 -2.5939 1.6397 0.7988 C 0 0 0 0 0 0 -1.4170 1.0767 0.0503 C 0 0 0 0 0 0 -0.5266 0.0512 0.4093 C 0 0 0 0 0 0 0.5078 -0.2643 -0.5026 C 0 0 0 0 0 0 0.6301 0.4374 -1.7296 C 0 0 0 0 0 0 -0.2807 1.4672 -2.0635 C 0 0 0 0 0 0 -1.2981 1.7611 -1.1394 C 0 0 0 0 0 0 -2.3744 2.7772 -1.2462 C 0 0 0 0 0 0 -2.5075 3.5210 -2.2197 O 0 0 0 0 0 0 -7.9390 5.6614 -4.5675 H 0 0 0 0 0 0 -7.0686 4.4167 -5.4751 H 0 0 0 0 0 0 -8.5569 4.0091 -4.6086 H 0 0 0 0 0 0 -7.5212 2.2271 -3.2163 H 0 0 0 0 0 0 -6.1669 1.6830 -1.2201 H 0 0 0 0 0 0 -4.5650 5.6876 -1.2122 H 0 0 0 0 0 0 -5.9185 6.2379 -3.1975 H 0 0 0 0 0 0 -3.6808 5.2213 0.8441 H 0 0 0 0 0 0 -5.3435 4.9156 1.3002 H 0 0 0 0 0 0 -2.2480 2.0744 1.7364 H 0 0 0 0 0 0 -3.3356 0.8708 1.0155 H 0 0 0 0 0 0 -0.6291 -0.4692 1.3506 H 0 0 0 0 0 0 1.2128 -1.0450 -0.2586 H 0 0 0 0 0 0 1.4264 0.1864 -2.4145 H 0 0 0 0 0 0 -0.2070 2.0162 -2.9912 H 0 0 0 0 0 0 -3.2240 4.8241 3.2402 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 38 -1 M END > ZINC03884489 > 8_S_13_5_10_9 > 0.81521 > 0.000138303 > 1 > 8_S_13_5_10_9 > 8_S_13_5_10_9 > ZINC03884489-746 $$$$ ZINC03888164 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7044 -8.2821 -1.5268 C 0 0 0 0 0 0 -3.2888 -6.8281 -1.4548 C 0 0 0 0 0 0 -2.0189 -6.4763 -0.9607 C 0 0 0 0 0 0 -1.6345 -5.1238 -0.8921 C 0 0 0 0 0 0 -2.5042 -4.0897 -1.3211 C 0 0 0 0 0 0 -3.7851 -4.4628 -1.8044 C 0 0 0 0 0 0 -4.1718 -5.8151 -1.8727 C 0 0 0 0 0 0 -2.0890 -2.7116 -1.2268 N 0 0 0 0 0 0 -0.9699 -2.2800 -0.3734 C 0 0 2 0 0 0 -1.0231 -2.8011 0.5830 H 0 0 0 0 0 0 -1.3112 -0.7936 -0.1131 C 0 0 2 0 0 0 -2.0512 -0.7474 0.6868 H 0 0 0 0 0 0 -1.9995 -0.3467 -1.4021 C 0 0 0 0 0 0 -2.6196 -1.6459 -1.8720 C 0 0 0 0 0 0 -3.4933 -1.6580 -2.7428 O 0 0 0 0 0 0 -0.1610 0.1139 0.3317 C 0 0 0 0 0 0 0.0296 1.1762 -0.2989 O 0 0 0 0 0 0 0.3859 -2.5509 -1.0024 C 0 0 0 0 0 0 1.5805 -2.6607 -0.3364 C 0 0 0 0 0 0 2.6920 -2.9104 -1.1926 C 0 0 0 0 0 0 2.3368 -2.9885 -2.5129 C 0 0 0 0 0 0 0.6285 -2.7295 -2.7287 S 0 0 0 0 0 0 -4.1848 -8.5808 -0.5951 H 0 0 0 0 0 0 -4.4058 -8.4452 -2.3454 H 0 0 0 0 0 0 -2.8393 -8.9249 -1.6912 H 0 0 0 0 0 0 -1.3290 -7.2390 -0.6310 H 0 0 0 0 0 0 -0.6496 -4.8994 -0.5116 H 0 0 0 0 0 0 -4.5028 -3.7219 -2.1211 H 0 0 0 0 0 0 -5.1537 -6.0652 -2.2463 H 0 0 0 0 0 0 -2.7455 0.4264 -1.2241 H 0 0 0 0 0 0 -1.2887 0.0072 -2.1498 H 0 0 0 0 0 0 1.6871 -2.5364 0.7328 H 0 0 0 0 0 0 3.6972 -3.0032 -0.8094 H 0 0 0 0 0 0 2.9692 -3.1477 -3.3717 H 0 0 0 0 0 0 0.4596 -0.2444 1.3564 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03888164 > 9_R_8_18_11_10 > 11_S_16_9_13_12 > 3.66141 > 8.71742e-05 > 1 > 9_R_8_18_11_10 > 11_S_16_9_13_12 > 9_R_8_18_11_10 > 11_S_16_9_13_12 > ZINC03888164-747 $$$$ ZINC03888212 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2277 2.3757 -3.9285 C 0 0 0 0 0 0 -4.7159 3.6877 -3.9215 C 0 0 0 0 0 0 -3.3251 3.9019 -3.8911 C 0 0 0 0 0 0 -2.4376 2.8064 -3.8609 C 0 0 0 0 0 0 -2.9533 1.4926 -3.8850 C 0 0 0 0 0 0 -4.3455 1.2777 -3.9132 C 0 0 0 0 0 0 -0.9346 3.0463 -3.8189 C 0 0 0 0 0 0 -0.4653 3.7618 -2.6314 N 0 0 0 0 0 0 -0.8262 3.6618 -1.3314 C 0 0 0 0 0 0 -0.1198 4.4373 -0.5049 N 0 0 0 0 0 0 0.7911 5.0831 -1.3066 N 0 0 0 0 0 0 0.5435 4.6561 -2.5492 C 0 0 0 0 0 0 1.5470 5.1260 -3.9171 S 0 0 0 0 0 0 0.7111 6.7039 -4.2517 C 0 0 0 0 0 0 -0.7687 6.6208 -4.6032 C 0 0 0 0 0 0 -1.0704 5.9656 -5.6230 O 0 0 0 0 0 0 -1.9136 2.7629 -0.8344 C 0 0 0 0 0 0 -1.7289 1.2606 -0.8040 C 0 0 0 0 0 0 -1.7788 2.0344 0.4865 C 0 0 0 0 0 0 -6.2951 2.2158 -3.9562 H 0 0 0 0 0 0 -5.3804 4.5389 -3.9479 H 0 0 0 0 0 0 -2.9373 4.9136 -3.8993 H 0 0 0 0 0 0 -2.2818 0.6471 -3.8765 H 0 0 0 0 0 0 -4.7361 0.2713 -3.9287 H 0 0 0 0 0 0 -0.6659 3.6092 -4.7122 H 0 0 0 0 0 0 -0.3949 2.1020 -3.8769 H 0 0 0 0 0 0 0.8259 7.3482 -3.3800 H 0 0 0 0 0 0 1.2203 7.1979 -5.0772 H 0 0 0 0 0 0 -2.8923 3.1662 -1.0876 H 0 0 0 0 0 0 -2.5908 0.6496 -1.0623 H 0 0 0 0 0 0 -0.7646 0.8715 -1.1242 H 0 0 0 0 0 0 -2.6742 1.9483 1.0977 H 0 0 0 0 0 0 -0.8482 2.1624 1.0364 H 0 0 0 0 0 0 -1.5804 7.1533 -3.8190 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03888212 > -15.7208 > 0.00011161 > 1 > ZINC03888212-748 $$$$ ZINC03889527 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.8825 0.2727 1.3871 C 0 0 0 0 0 0 -0.4979 0.7850 1.0335 C 0 0 0 0 0 0 -0.2702 2.1702 0.9682 C 0 0 0 0 0 0 1.0007 2.6729 0.6455 C 0 0 0 0 0 0 2.0795 1.7871 0.3794 C 0 0 0 0 0 0 1.8487 0.3812 0.4321 C 0 0 0 0 0 0 0.5614 -0.1098 0.7702 C 0 0 0 0 0 0 0.2681 -1.8144 0.8862 Cl 0 0 0 0 0 0 2.9726 -0.6138 0.1336 C 0 0 0 0 0 0 3.4459 2.3138 0.0986 C 0 0 0 0 0 0 3.8378 3.0383 -0.8732 N 0 0 0 0 0 0 2.9581 3.4067 -1.8937 C 0 0 0 0 0 0 2.3560 2.4470 -2.7403 C 0 0 0 0 0 0 1.4623 2.8529 -3.7491 C 0 0 0 0 0 0 1.1721 4.2201 -3.9221 C 0 0 0 0 0 0 1.7812 5.1909 -3.0978 C 0 0 0 0 0 0 2.6839 4.7746 -2.0958 C 0 0 0 0 0 0 1.4702 6.6505 -3.2809 C 0 0 0 0 0 0 1.9977 7.4764 -2.5030 O 0 0 0 0 0 0 1.1412 4.0314 0.6260 O 0 0 0 0 0 0 -2.2716 -0.3525 0.5830 H 0 0 0 0 0 0 -1.8464 -0.3207 2.3009 H 0 0 0 0 0 0 -2.5836 1.0928 1.5439 H 0 0 0 0 0 0 -1.0722 2.8667 1.1662 H 0 0 0 0 0 0 2.5945 -1.5396 -0.2978 H 0 0 0 0 0 0 3.6887 -0.2301 -0.5928 H 0 0 0 0 0 0 3.5084 -0.8603 1.0502 H 0 0 0 0 0 0 4.1951 2.0100 0.8338 H 0 0 0 0 0 0 2.5725 1.3970 -2.6165 H 0 0 0 0 0 0 0.9963 2.1215 -4.3912 H 0 0 0 0 0 0 0.4838 4.5437 -4.6904 H 0 0 0 0 0 0 3.1557 5.5277 -1.4795 H 0 0 0 0 0 0 1.6900 4.3536 -0.0843 H 0 0 0 0 0 0 0.6882 6.9872 -4.1981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03889527 > 17.6931 > 7.75461e-05 > 1 > ZINC03889527-749 $$$$ ZINC03889529 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1182 11.7144 0.8871 C 0 0 0 0 0 0 0.9419 10.2074 0.8251 C 0 0 0 0 0 0 0.7740 9.5844 -0.4217 C 0 0 0 0 0 0 0.6156 8.1926 -0.5100 C 0 0 0 0 0 0 0.6205 7.3807 0.6612 C 0 0 0 0 0 0 0.7724 8.0187 1.9314 C 0 0 0 0 0 0 0.9421 9.4280 2.0016 C 0 0 0 0 0 0 1.1610 10.2328 3.5217 Cl 0 0 0 0 0 0 0.7491 7.1947 3.2233 C 0 0 0 0 0 0 0.4798 5.8926 0.5700 C 0 0 0 0 0 0 0.1845 5.2383 -0.4839 N 0 0 0 0 0 0 0.0522 3.8435 -0.4257 C 0 0 0 0 0 0 0.4575 3.0949 -1.5501 C 0 0 0 0 0 0 0.3515 1.6904 -1.5537 C 0 0 0 0 0 0 -0.1657 1.0198 -0.4284 C 0 0 0 0 0 0 -0.5914 1.7490 0.7020 C 0 0 0 0 0 0 -0.4938 3.1562 0.6883 C 0 0 0 0 0 0 -1.1373 1.0412 1.9116 C 0 0 0 0 0 0 -1.4649 1.7253 2.9079 O 0 0 0 0 0 0 0.4632 7.6709 -1.7634 O 0 0 0 0 0 0 0.3238 12.1648 1.4830 H 0 0 0 0 0 0 2.0764 11.9659 1.3427 H 0 0 0 0 0 0 1.0893 12.1626 -0.1062 H 0 0 0 0 0 0 0.7683 10.1714 -1.3285 H 0 0 0 0 0 0 1.6347 6.5615 3.2856 H 0 0 0 0 0 0 0.7165 7.7901 4.1327 H 0 0 0 0 0 0 -0.1344 6.5555 3.2574 H 0 0 0 0 0 0 0.6699 5.3442 1.4952 H 0 0 0 0 0 0 0.8596 3.5979 -2.4163 H 0 0 0 0 0 0 0.6688 1.1234 -2.4152 H 0 0 0 0 0 0 -0.2454 -0.0582 -0.4166 H 0 0 0 0 0 0 -0.8508 3.6862 1.5594 H 0 0 0 0 0 0 0.3018 6.7300 -1.7020 H 0 0 0 0 0 0 -1.2352 -0.2059 1.8854 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03889529 > 9.12045 > 0.00010261 > 1 > ZINC03889529-750 $$$$ ZINC03889567 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.9431 -0.5264 0.6030 C 0 0 0 0 0 0 -6.0889 -1.3550 0.5880 C 0 0 0 0 0 0 -6.0582 -2.4952 -0.2289 C 0 0 0 0 0 0 -4.9546 -2.8050 -0.9963 C 0 0 0 0 0 0 -3.8067 -1.9968 -0.9982 C 0 0 0 0 0 0 -3.7984 -0.8389 -0.1819 C 0 0 0 0 0 0 -2.5972 0.0230 -0.1595 C 0 0 0 0 0 0 -2.4875 1.0939 0.5157 N 0 0 0 0 0 0 -1.2763 1.7975 0.4557 C 0 0 0 0 0 0 -0.5895 1.8560 1.6899 C 0 0 0 0 0 0 0.6188 2.5580 1.8263 C 0 0 0 0 0 0 1.1566 3.2320 0.7216 C 0 0 0 0 0 0 0.4852 3.2000 -0.5093 C 0 0 0 0 0 0 -0.7301 2.4930 -0.6817 C 0 0 0 0 0 0 -1.3455 2.5609 -2.0683 C 0 0 0 0 0 0 -2.1024 1.6572 -2.4855 O 0 0 0 0 0 0 2.8939 4.2459 0.9149 Br 0 0 0 0 0 0 -5.1892 -3.9498 -1.6871 O 0 0 0 0 0 0 -6.4939 -4.3412 -1.3481 C 0 0 0 0 0 0 -7.0207 -3.4341 -0.4143 O 0 0 0 0 0 0 -4.9400 0.3645 1.2151 H 0 0 0 0 0 0 -6.9595 -1.1158 1.1791 H 0 0 0 0 0 0 -2.9572 -2.2480 -1.6164 H 0 0 0 0 0 0 -1.7624 -0.3178 -0.7803 H 0 0 0 0 0 0 -1.0034 1.3541 2.5516 H 0 0 0 0 0 0 1.1285 2.5874 2.7763 H 0 0 0 0 0 0 0.9096 3.7308 -1.3493 H 0 0 0 0 0 0 -7.1152 -4.3426 -2.2444 H 0 0 0 0 0 0 -6.4751 -5.3425 -0.9174 H 0 0 0 0 0 0 -1.0171 3.5170 -2.8077 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03889567 > 32.4078 > 0.000116577 > 1 > ZINC03889567-751 $$$$ ZINC03889990 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.4325 8.5698 -0.8600 C 0 0 0 0 0 0 -4.4690 8.2072 -1.8208 C 0 0 0 0 0 0 -3.8490 6.9435 -1.7542 C 0 0 0 0 0 0 -4.1782 6.0364 -0.7228 C 0 0 0 0 0 0 -5.1600 6.4025 0.2291 C 0 0 0 0 0 0 -5.7799 7.6659 0.1624 C 0 0 0 0 0 0 -3.5184 4.6861 -0.6756 C 0 0 0 0 0 0 -3.1768 4.1282 -1.7204 O 0 0 0 0 0 0 -3.3077 4.2181 0.5615 N 0 0 0 0 0 0 -3.0659 2.9025 0.9548 C 0 0 0 0 0 0 -2.1260 2.0584 0.4676 C 0 0 0 0 0 0 -1.0430 2.3291 -0.4975 C 0 0 0 0 0 0 -0.3451 3.5632 -0.4519 C 0 0 0 0 0 0 0.6648 3.7995 -1.3960 C 0 0 0 0 0 0 0.9903 2.8634 -2.3529 C 0 0 0 0 0 0 0.3280 1.6295 -2.4258 C 0 0 0 0 0 0 -0.6968 1.3650 -1.4879 C 0 0 0 0 0 0 -1.5097 -0.1590 -1.5812 Cl 0 0 0 0 0 0 1.9941 3.3391 -3.1342 O 0 0 0 0 0 0 2.2797 4.6247 -2.6461 C 0 0 0 0 0 0 1.4542 4.8941 -1.5438 O 0 0 0 0 0 0 -4.0716 2.5476 2.0909 C 0 0 0 0 0 0 -4.7881 3.5054 2.4755 O 0 0 0 0 0 0 -5.9104 9.5368 -0.9104 H 0 0 0 0 0 0 -4.2061 8.8939 -2.6115 H 0 0 0 0 0 0 -3.1139 6.6611 -2.4949 H 0 0 0 0 0 0 -5.4510 5.7120 1.0113 H 0 0 0 0 0 0 -6.5259 7.9338 0.8963 H 0 0 0 0 0 0 -3.8543 4.6695 1.2911 H 0 0 0 0 0 0 -2.1314 1.0585 0.8803 H 0 0 0 0 0 0 -0.5898 4.3073 0.2904 H 0 0 0 0 0 0 0.5888 0.9029 -3.1788 H 0 0 0 0 0 0 3.3249 4.6779 -2.3408 H 0 0 0 0 0 0 2.0908 5.3613 -3.4277 H 0 0 0 0 0 0 -4.0353 1.3833 2.5365 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03889990 > 0.315882 > 0.000216564 > 1 > ZINC03889990-752 $$$$ ZINC03890679 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.9696 2.8033 8.2498 C 0 0 0 0 0 0 -1.5303 1.4704 8.3683 C 0 0 0 0 0 0 -1.1180 0.7600 7.2231 C 0 0 0 0 0 0 -1.1430 1.3763 5.9543 C 0 0 0 0 0 0 -1.5847 2.7147 5.8414 C 0 0 0 0 0 0 -1.9962 3.4241 6.9860 C 0 0 0 0 0 0 -0.6889 0.5877 4.7354 C 0 0 0 0 0 0 -0.8091 1.3186 3.5333 O 0 0 0 0 0 0 -0.4095 0.7890 2.3775 C 0 0 0 0 0 0 0.0500 -0.3493 2.2417 O 0 0 0 0 0 0 -0.5961 1.7530 1.1988 C 0 0 2 0 0 0 -1.6630 1.9674 1.1256 H 0 0 0 0 0 0 -0.0754 1.2212 -0.1696 C 0 0 2 0 0 0 -0.2375 0.1631 -0.3768 H 0 0 0 0 0 0 1.3956 1.6615 -0.1129 C 0 0 0 0 0 0 1.0442 3.1454 0.0555 C 0 0 2 0 0 0 1.8883 3.8351 0.0570 H 0 0 0 0 0 0 0.2338 3.0719 1.3840 C 0 0 1 0 0 0 0.9267 2.9922 2.2222 H 0 0 0 0 0 0 -0.6489 4.3020 1.6616 C 0 0 0 0 0 0 -1.7212 4.1221 2.2804 O 0 0 0 0 0 0 0.0879 3.3104 -1.1101 C 0 0 0 0 0 0 -0.5801 2.1634 -1.2426 C 0 0 0 0 0 0 -2.2857 3.3520 9.1246 H 0 0 0 0 0 0 -1.5087 0.9934 9.3368 H 0 0 0 0 0 0 -0.7804 -0.2614 7.3168 H 0 0 0 0 0 0 -1.6123 3.2098 4.8766 H 0 0 0 0 0 0 -2.3303 4.4465 6.8822 H 0 0 0 0 0 0 -1.2817 -0.3251 4.6642 H 0 0 0 0 0 0 0.3514 0.2923 4.8780 H 0 0 0 0 0 0 1.9558 1.2433 0.7253 H 0 0 0 0 0 0 1.9398 1.4549 -1.0362 H 0 0 0 0 0 0 -0.0597 4.2361 -1.6470 H 0 0 0 0 0 0 -1.3891 1.9481 -1.9236 H 0 0 0 0 0 0 -0.2161 5.4140 1.2861 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03890679 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 47.6851 > 0.000108712 > 1 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > ZINC03890679-753 $$$$ ZINC03890746 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.7907 4.6945 -1.0576 C 0 0 0 0 0 0 3.6349 3.7456 -0.8189 C 0 0 0 0 0 0 3.5339 2.5523 -1.5612 C 0 0 0 0 0 0 2.4601 1.6689 -1.3387 C 0 0 0 0 0 0 1.4752 1.9634 -0.3700 C 0 0 0 0 0 0 1.5796 3.1644 0.3629 C 0 0 0 0 0 0 2.6514 4.0511 0.1427 C 0 0 0 0 0 0 0.3323 1.0728 -0.1016 C 0 0 0 0 0 0 0.2785 -0.2733 -0.0052 C 0 0 0 0 0 0 1.3894 -1.2515 -0.0245 C 0 0 0 0 0 0 2.6013 -1.0608 -0.1280 O 0 0 0 0 0 0 0.7133 -2.5299 0.1384 C 0 0 0 0 0 0 1.2244 -3.8367 0.1884 C 0 0 0 0 0 0 0.3054 -4.8974 0.3581 C 0 0 0 0 0 0 -1.0929 -4.6438 0.4748 C 0 0 0 0 0 0 -1.5670 -3.3126 0.4213 C 0 0 0 0 0 0 -0.6458 -2.2653 0.2523 C 0 0 0 0 0 0 -0.9172 -0.9253 0.1784 O 0 0 0 0 0 0 -2.0442 -5.6240 0.6406 O 0 0 0 0 0 0 -1.6152 -6.9855 0.6923 C 0 0 0 0 0 0 -2.7861 -7.9602 0.8707 C 0 0 0 0 0 0 -3.9483 -7.5009 0.9418 O 0 0 0 0 0 0 4.5413 5.3981 -1.8520 H 0 0 0 0 0 0 5.0231 5.2607 -0.1552 H 0 0 0 0 0 0 5.6870 4.1470 -1.3506 H 0 0 0 0 0 0 4.2782 2.3050 -2.3040 H 0 0 0 0 0 0 2.3983 0.7643 -1.9254 H 0 0 0 0 0 0 0.8355 3.4088 1.1071 H 0 0 0 0 0 0 2.7147 4.9634 0.7176 H 0 0 0 0 0 0 -0.6173 1.5830 -0.0416 H 0 0 0 0 0 0 2.2850 -4.0213 0.0997 H 0 0 0 0 0 0 0.6932 -5.9042 0.3969 H 0 0 0 0 0 0 -2.6252 -3.1143 0.5099 H 0 0 0 0 0 0 -1.0980 -7.2535 -0.2294 H 0 0 0 0 0 0 -0.9294 -7.1333 1.5270 H 0 0 0 0 0 0 -2.4875 -9.1738 0.9328 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03890746 > 49.9686 > 0.00014869 > 1 > ZINC03890746-754 $$$$ ZINC03890877 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.7788 -0.2428 0.4854 C 0 0 0 0 0 0 6.0016 -0.9240 0.3191 C 0 0 0 0 0 0 7.2160 -0.2123 0.3454 C 0 0 0 0 0 0 7.2086 1.1814 0.5425 C 0 0 0 0 0 0 5.9867 1.8633 0.7093 C 0 0 0 0 0 0 4.7618 1.1607 0.6702 C 0 0 0 0 0 0 3.4698 1.9035 0.8708 C 0 0 0 0 0 0 3.4254 2.9011 1.5906 O 0 0 0 0 0 0 2.4270 1.4246 0.1882 N 0 0 0 0 0 0 1.1421 1.9660 0.3225 N 0 0 0 0 0 0 0.0910 1.1482 0.2473 C 0 0 0 0 0 0 0.2146 -0.0775 0.3488 O 0 0 0 0 0 0 -1.2914 1.8149 0.0603 C 0 0 2 0 0 0 -1.2682 2.7176 0.6731 H 0 0 0 0 0 0 -2.4586 0.9420 0.5951 C 0 0 0 0 0 0 -2.9365 -0.0998 -0.4049 C 0 0 0 0 0 0 -2.6288 -0.0673 -1.7129 C 0 0 0 0 0 0 -1.7693 1.0146 -2.3441 C 0 0 0 0 0 0 -1.5792 2.2395 -1.4131 C 0 0 2 0 0 0 -2.5158 2.7962 -1.4090 H 0 0 0 0 0 0 -0.5399 3.2293 -1.9825 C 0 0 0 0 0 0 0.0683 3.9573 -1.1642 O 0 0 0 0 0 0 8.7116 -1.0487 0.1449 Cl 0 0 0 0 0 0 3.8565 -0.8068 0.4795 H 0 0 0 0 0 0 6.0085 -1.9943 0.1757 H 0 0 0 0 0 0 8.1395 1.7279 0.5681 H 0 0 0 0 0 0 5.9831 2.9335 0.8657 H 0 0 0 0 0 0 2.4101 0.6027 -0.3951 H 0 0 0 0 0 0 1.0555 2.9284 -0.0309 H 0 0 0 0 0 0 -2.1598 0.4350 1.5134 H 0 0 0 0 0 0 -3.3055 1.5766 0.8549 H 0 0 0 0 0 0 -3.5590 -0.8929 -0.0196 H 0 0 0 0 0 0 -2.9823 -0.8466 -2.3711 H 0 0 0 0 0 0 -0.8032 0.5825 -2.6088 H 0 0 0 0 0 0 -2.2296 1.3377 -3.2785 H 0 0 0 0 0 0 -0.3407 3.2257 -3.2145 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03890877 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > -36.7395 > 9.65093e-05 > 1 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > ZINC03890877-755 $$$$ ZINC03891612 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.4727 5.0997 -0.0042 C 0 0 0 0 0 0 -3.2766 4.1674 0.0654 C 0 0 0 0 0 0 -2.0105 4.6388 -0.3211 C 0 0 0 0 0 0 -0.8875 3.7975 -0.2686 C 0 0 0 0 0 0 -1.0119 2.4521 0.1737 C 0 0 0 0 0 0 -2.2981 1.9681 0.5534 C 0 0 0 0 0 0 -3.4204 2.8351 0.5082 C 0 0 0 0 0 0 -4.9837 2.2842 1.0156 Cl 0 0 0 0 0 0 -2.4923 0.5213 1.0132 C 0 0 0 0 0 0 0.1879 1.5726 0.2994 C 0 0 0 0 0 0 1.0532 1.2484 -0.5802 N 0 0 0 0 0 0 0.9245 1.6244 -1.9207 C 0 0 0 0 0 0 -0.2354 1.3415 -2.6802 C 0 0 0 0 0 0 -0.3237 1.7552 -4.0237 C 0 0 0 0 0 0 0.7465 2.4411 -4.6368 C 0 0 0 0 0 0 1.9137 2.6955 -3.8849 C 0 0 0 0 0 0 2.0057 2.2837 -2.5406 C 0 0 0 0 0 0 0.6468 2.8875 -6.0711 C 0 0 0 0 0 0 1.6178 3.4909 -6.5803 O 0 0 0 0 0 0 0.3102 4.3358 -0.6440 O 0 0 0 0 0 0 -5.2336 4.6890 -0.6686 H 0 0 0 0 0 0 -4.9113 5.2314 0.9851 H 0 0 0 0 0 0 -4.1920 6.0824 -0.3838 H 0 0 0 0 0 0 -1.8882 5.6553 -0.6666 H 0 0 0 0 0 0 -2.3561 0.4478 2.0921 H 0 0 0 0 0 0 -3.4854 0.1456 0.7704 H 0 0 0 0 0 0 -1.8003 -0.1671 0.5284 H 0 0 0 0 0 0 0.3184 1.1554 1.3010 H 0 0 0 0 0 0 -1.0688 0.8129 -2.2434 H 0 0 0 0 0 0 -1.2129 1.5507 -4.6030 H 0 0 0 0 0 0 2.7380 3.2097 -4.3588 H 0 0 0 0 0 0 2.9126 2.4836 -1.9893 H 0 0 0 0 0 0 0.8349 3.7189 -1.1452 H 0 0 0 0 0 0 -0.4048 2.6418 -6.7037 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03891612 > 22.1803 > 8.62814e-05 > 1 > ZINC03891612-756 $$$$ ZINC03891613 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.1151 3.9673 -0.0096 C 0 0 0 0 0 0 3.7711 3.2604 0.0017 C 0 0 0 0 0 0 2.5941 4.0178 -0.1029 C 0 0 0 0 0 0 1.3376 3.3926 -0.0975 C 0 0 0 0 0 0 1.2263 1.9759 0.0149 C 0 0 0 0 0 0 2.4262 1.2062 0.1259 C 0 0 0 0 0 0 3.6904 1.8563 0.1157 C 0 0 0 0 0 0 5.1668 0.9556 0.2397 Cl 0 0 0 0 0 0 2.3611 -0.3189 0.2575 C 0 0 0 0 0 0 -0.1127 1.3033 0.0140 C 0 0 0 0 0 0 -1.2401 1.8930 -0.0237 N 0 0 0 0 0 0 -2.3863 1.0953 -0.0325 C 0 0 0 0 0 0 -2.6448 0.1751 -1.0757 C 0 0 0 0 0 0 -3.8013 -0.6288 -1.0436 C 0 0 0 0 0 0 -4.7225 -0.5215 0.0204 C 0 0 0 0 0 0 -4.4747 0.4175 1.0452 C 0 0 0 0 0 0 -3.3190 1.2239 1.0169 C 0 0 0 0 0 0 -5.9485 -1.3943 0.0604 C 0 0 0 0 0 0 -6.7425 -1.2709 1.0199 O 0 0 0 0 0 0 0.2491 4.2108 -0.2071 O 0 0 0 0 0 0 5.6581 3.7652 0.9141 H 0 0 0 0 0 0 5.7194 3.6206 -0.8484 H 0 0 0 0 0 0 4.9991 5.0473 -0.1023 H 0 0 0 0 0 0 2.6438 5.0935 -0.1903 H 0 0 0 0 0 0 1.9039 -0.7567 -0.6305 H 0 0 0 0 0 0 3.3274 -0.8024 0.3798 H 0 0 0 0 0 0 1.7677 -0.6008 1.1280 H 0 0 0 0 0 0 -0.1018 0.2111 0.0518 H 0 0 0 0 0 0 -1.9629 0.0742 -1.9061 H 0 0 0 0 0 0 -3.9976 -1.3394 -1.8339 H 0 0 0 0 0 0 -5.1848 0.5059 1.8551 H 0 0 0 0 0 0 -3.1501 1.9320 1.8139 H 0 0 0 0 0 0 -0.5575 3.6970 -0.1834 H 0 0 0 0 0 0 -6.1273 -2.2190 -0.8640 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03891613 > 16.1468 > 0.000128168 > 1 > ZINC03891613-757 $$$$ ZINC03894307 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.6008 -4.9932 1.2045 C 0 0 0 0 0 0 1.9644 -4.3020 -0.0181 C 0 0 2 0 0 0 2.3197 -2.8205 -0.0555 C 0 0 0 0 0 0 3.4729 -2.3885 -0.1028 O 0 0 0 0 0 0 1.1907 -2.1038 0.0438 N 0 0 0 0 0 0 0.0905 -2.8953 0.1652 C 0 0 0 0 0 0 -1.5126 -2.4735 0.3425 S 0 0 0 0 0 0 0.5322 -4.1683 0.1507 N 0 0 0 0 0 0 1.1805 -0.6807 0.0069 C 0 0 0 0 0 0 0.6594 0.0007 -1.1164 C 0 0 0 0 0 0 0.6564 1.4084 -1.1522 C 0 0 0 0 0 0 1.1779 2.1430 -0.0695 C 0 0 0 0 0 0 1.7045 1.4689 1.0494 C 0 0 0 0 0 0 1.7076 0.0610 1.0881 C 0 0 0 0 0 0 2.2962 -5.0140 -1.3459 C 0 0 0 0 0 0 1.6183 -6.3958 -1.4994 C 0 0 0 0 0 0 1.9834 -7.0864 -2.8106 C 0 0 0 0 0 0 2.6364 -6.4401 -3.6575 O 0 0 0 0 0 0 2.4681 -4.4087 2.1157 H 0 0 0 0 0 0 2.1675 -5.9777 1.3790 H 0 0 0 0 0 0 3.6730 -5.1282 1.0558 H 0 0 0 0 0 0 -0.0993 -4.9538 0.1261 H 0 0 0 0 0 0 0.2585 -0.5562 -1.9515 H 0 0 0 0 0 0 0.2542 1.9220 -2.0129 H 0 0 0 0 0 0 1.1766 3.2228 -0.0993 H 0 0 0 0 0 0 2.1101 2.0301 1.8780 H 0 0 0 0 0 0 2.1197 -0.4495 1.9463 H 0 0 0 0 0 0 2.0042 -4.3860 -2.1906 H 0 0 0 0 0 0 3.3775 -5.1324 -1.4380 H 0 0 0 0 0 0 1.9082 -7.0633 -0.6895 H 0 0 0 0 0 0 0.5334 -6.3089 -1.4776 H 0 0 0 0 0 0 1.5825 -8.2613 -2.9355 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03894307 > 2_S_8_3_15_1 > 3.73693 > 6.25402e-05 > 1 > 2_S_8_3_15_1 > 2_S_8_3_15_1 > ZINC03894307-758 $$$$ ZINC03894308 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.2668 -2.7498 1.3496 C 0 0 0 0 0 0 -2.3783 -3.0584 0.1278 C 0 0 1 0 0 0 -2.1708 -4.5592 -0.0330 C 0 0 0 0 0 0 -1.6526 -5.2793 0.8222 O 0 0 0 0 0 0 -2.6992 -4.9454 -1.2037 N 0 0 0 0 0 0 -3.2476 -3.9030 -1.8856 C 0 0 0 0 0 0 -3.9895 -3.8749 -3.3784 S 0 0 0 0 0 0 -3.0936 -2.8135 -1.1074 N 0 0 0 0 0 0 -2.6424 -6.2930 -1.6620 C 0 0 0 0 0 0 -1.3980 -6.8758 -1.9925 C 0 0 0 0 0 0 -1.3361 -8.2104 -2.4376 C 0 0 0 0 0 0 -2.5154 -8.9714 -2.5530 C 0 0 0 0 0 0 -3.7579 -8.3978 -2.2204 C 0 0 0 0 0 0 -3.8222 -7.0637 -1.7735 C 0 0 0 0 0 0 -1.0423 -2.2872 0.1513 C 0 0 0 0 0 0 -1.1954 -0.7648 -0.0738 C 0 0 0 0 0 0 0.1388 -0.0263 -0.0110 C 0 0 0 0 0 0 1.1872 -0.7037 0.0481 O 0 0 0 0 0 0 -3.6190 -1.7187 1.3389 H 0 0 0 0 0 0 -4.1437 -3.3973 1.3873 H 0 0 0 0 0 0 -2.7114 -2.8973 2.2768 H 0 0 0 0 0 0 -3.3166 -1.8870 -1.4366 H 0 0 0 0 0 0 -0.4874 -6.3001 -1.9023 H 0 0 0 0 0 0 -0.3810 -8.6479 -2.6883 H 0 0 0 0 0 0 -2.4662 -9.9947 -2.8955 H 0 0 0 0 0 0 -4.6635 -8.9793 -2.3086 H 0 0 0 0 0 0 -4.7795 -6.6304 -1.5225 H 0 0 0 0 0 0 -0.3662 -2.6858 -0.6083 H 0 0 0 0 0 0 -0.5367 -2.4602 1.1033 H 0 0 0 0 0 0 -1.8461 -0.3237 0.6795 H 0 0 0 0 0 0 -1.6322 -0.5507 -1.0477 H 0 0 0 0 0 0 0.0719 1.2194 -0.0342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03894308 > 2_R_8_3_15_1 > 3.62408 > 4.17837e-05 > 1 > 2_R_8_3_15_1 > 2_R_8_3_15_1 > ZINC03894308-759 $$$$ ZINC03900127 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.8690 9.4151 0.3082 C 0 0 0 0 0 0 -9.7981 7.9741 0.0798 N 0 0 0 0 0 0 -11.0928 7.3314 -0.1316 C 0 0 0 0 0 0 -8.6246 7.2875 0.0657 C 0 0 0 0 0 0 -7.3861 7.9652 -0.0333 C 0 0 0 0 0 0 -6.1704 7.2545 -0.0486 C 0 0 0 0 0 0 -6.1599 5.8496 0.0356 C 0 0 0 0 0 0 -7.3921 5.1613 0.1357 C 0 0 0 0 0 0 -8.6065 5.8748 0.1496 C 0 0 0 0 0 0 -4.9012 5.2019 0.0150 N 0 0 0 0 0 0 -4.8867 3.9569 0.0886 N 0 0 0 0 0 0 -3.6280 3.3085 0.0678 C 0 0 0 0 0 0 -3.6206 1.9011 0.1521 C 0 0 0 0 0 0 -2.4034 1.1907 0.1370 C 0 0 0 0 0 0 -1.1728 1.8748 0.0372 C 0 0 0 0 0 0 -1.1803 3.2839 -0.0473 C 0 0 0 0 0 0 -2.3946 3.9998 -0.0326 C 0 0 0 0 0 0 0.1264 1.1140 0.0212 C 0 0 0 0 0 0 0.0915 -0.1348 0.0979 O 0 0 0 0 0 0 -9.5711 9.9580 -0.5897 H 0 0 0 0 0 0 -10.8746 9.7383 0.5797 H 0 0 0 0 0 0 -9.2083 9.7101 1.1246 H 0 0 0 0 0 0 -11.0409 6.6195 -0.9567 H 0 0 0 0 0 0 -11.4032 6.7959 0.7665 H 0 0 0 0 0 0 -11.8725 8.0518 -0.3813 H 0 0 0 0 0 0 -7.3444 9.0402 -0.1101 H 0 0 0 0 0 0 -5.2377 7.7937 -0.1278 H 0 0 0 0 0 0 -7.4229 4.0839 0.2046 H 0 0 0 0 0 0 -9.5218 5.3110 0.2369 H 0 0 0 0 0 0 -4.5488 1.3557 0.2291 H 0 0 0 0 0 0 -2.3969 0.1118 0.2016 H 0 0 0 0 0 0 -0.2373 3.8064 -0.1236 H 0 0 0 0 0 0 -2.3563 5.0761 -0.0992 H 0 0 0 0 0 0 1.1969 1.7563 -0.0684 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03900127 > 11.2972 > 0.00013901 > 1 > ZINC03900127-760 $$$$ ZINC03902755 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.6188 1.5687 -0.8964 C 0 0 0 0 0 0 -0.3546 0.0737 -0.9813 C 0 0 0 0 0 0 0.6233 -0.3585 -1.5933 O 0 0 0 0 0 0 -1.2965 -0.6412 -0.3223 O 0 0 0 0 0 0 -1.3007 -2.0183 -0.2749 C 0 0 0 0 0 0 -0.1335 -2.7891 -0.0424 C 0 0 0 0 0 0 -0.2145 -4.1937 0.0120 C 0 0 0 0 0 0 -1.4670 -4.8068 -0.1580 C 0 0 0 0 0 0 -2.6649 -4.0858 -0.3800 C 0 0 0 0 0 0 -2.5429 -2.6739 -0.4333 C 0 0 0 0 0 0 -3.6900 -5.0905 -0.4923 C 0 0 0 0 0 0 -3.0786 -6.3192 -0.3287 C 0 0 0 0 0 0 -1.7245 -6.1599 -0.1343 O 0 0 0 0 0 0 -3.5527 -7.7052 -0.2962 C 0 0 0 0 0 0 -4.7797 -8.0514 0.3094 C 0 0 0 0 0 0 -5.2097 -9.3919 0.3613 C 0 0 0 0 0 0 -4.4068 -10.4110 -0.1844 C 0 0 0 0 0 0 -3.1751 -10.0836 -0.7818 C 0 0 0 0 0 0 -2.7532 -8.7399 -0.8332 C 0 0 0 0 0 0 -5.1083 -4.7262 -0.7598 C 0 0 0 0 0 0 -5.4521 -3.5254 -0.7067 O 0 0 0 0 0 0 0.1372 2.1196 -1.4548 H 0 0 0 0 0 0 -1.5988 1.7974 -1.3144 H 0 0 0 0 0 0 -0.5965 1.8948 0.1428 H 0 0 0 0 0 0 0.8243 -2.3075 0.0910 H 0 0 0 0 0 0 0.6603 -4.7997 0.1801 H 0 0 0 0 0 0 -3.4498 -2.1081 -0.5998 H 0 0 0 0 0 0 -5.4055 -7.2730 0.7233 H 0 0 0 0 0 0 -6.1618 -9.6265 0.8130 H 0 0 0 0 0 0 -4.7393 -11.4375 -0.1496 H 0 0 0 0 0 0 -2.5548 -10.8590 -1.2052 H 0 0 0 0 0 0 -1.8087 -8.4932 -1.2945 H 0 0 0 0 0 0 -5.9363 -5.6173 -1.0376 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03902755 > -2.57196 > 6.66306e-05 > 1 > ZINC03902755-761 $$$$ ZINC03903689 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.3855 5.2609 -1.3804 C 0 0 0 0 0 0 2.0830 4.9641 -1.2510 C 0 0 0 0 0 0 1.4716 3.6163 -1.5814 C 0 0 0 0 0 0 0.8601 2.9209 -0.3408 C 0 0 1 0 0 0 1.3683 3.2120 0.5787 H 0 0 0 0 0 0 -0.6063 3.2245 -0.1878 C 0 0 0 0 0 0 -1.2336 4.4672 0.0133 C 0 0 0 0 0 0 -2.6410 4.4843 0.1079 C 0 0 0 0 0 0 -3.3809 3.2863 -0.0361 C 0 0 0 0 0 0 -2.7380 2.0445 -0.2635 C 0 0 0 0 0 0 -1.3209 2.0416 -0.2816 C 0 0 0 0 0 0 -0.3606 0.9004 -0.3494 C 0 0 0 0 0 0 -0.6102 -0.2907 -0.1655 O 0 0 0 0 0 0 0.8834 1.4425 -0.4637 N 0 0 0 0 0 0 2.1119 0.7038 -0.5777 C 0 0 0 0 0 0 2.1568 -0.5627 -1.2139 C 0 0 0 0 0 0 3.3702 -1.2669 -1.3358 C 0 0 0 0 0 0 4.5601 -0.7147 -0.8301 C 0 0 0 0 0 0 4.5347 0.5438 -0.2033 C 0 0 0 0 0 0 3.3218 1.2490 -0.0796 C 0 0 0 0 0 0 6.0488 -1.5733 -0.9820 Cl 0 0 0 0 0 0 -3.5781 0.8291 -0.5360 C 0 0 0 0 0 0 -3.2099 0.0290 -1.4225 O 0 0 0 0 0 0 4.0965 4.5303 -1.7388 H 0 0 0 0 0 0 3.7590 6.2430 -1.1293 H 0 0 0 0 0 0 1.4014 5.7212 -0.8912 H 0 0 0 0 0 0 2.2624 3.0003 -2.0095 H 0 0 0 0 0 0 0.7263 3.7234 -2.3713 H 0 0 0 0 0 0 -0.6640 5.3790 0.0999 H 0 0 0 0 0 0 -3.1639 5.4150 0.2677 H 0 0 0 0 0 0 -4.4614 3.3042 -0.0021 H 0 0 0 0 0 0 1.2602 -1.0102 -1.6216 H 0 0 0 0 0 0 3.3835 -2.2322 -1.8196 H 0 0 0 0 0 0 5.4485 0.9680 0.1846 H 0 0 0 0 0 0 3.3398 2.2108 0.4092 H 0 0 0 0 0 0 -4.6734 0.7292 0.0614 O 0 5 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03903689 > 4_S_14_6_3_5 > 41.2526 > 7.48078e-05 > 1 > 4_S_14_6_3_5 > 4_S_14_6_3_5 > ZINC03903689-762 $$$$ ZINC03903721 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.3872 5.2573 -1.3878 C 0 0 0 0 0 0 2.0846 4.9615 -1.2569 C 0 0 0 0 0 0 1.4719 3.6139 -1.5852 C 0 0 0 0 0 0 0.8610 2.9202 -0.3433 C 0 0 1 0 0 0 1.3710 3.2111 0.5753 H 0 0 0 0 0 0 -0.6046 3.2262 -0.1886 C 0 0 0 0 0 0 -1.2297 4.4699 0.0129 C 0 0 0 0 0 0 -2.6370 4.4893 0.1092 C 0 0 0 0 0 0 -3.3789 3.2924 -0.0334 C 0 0 0 0 0 0 -2.7383 2.0495 -0.2611 C 0 0 0 0 0 0 -1.3213 2.0443 -0.2810 C 0 0 0 0 0 0 -0.3628 0.9016 -0.3494 C 0 0 0 0 0 0 -0.6141 -0.2890 -0.1646 O 0 0 0 0 0 0 0.8820 1.4416 -0.4653 N 0 0 0 0 0 0 2.1092 0.7009 -0.5800 C 0 0 0 0 0 0 2.1515 -0.5667 -1.2147 C 0 0 0 0 0 0 3.3640 -1.2727 -1.3369 C 0 0 0 0 0 0 4.5548 -0.7218 -0.8333 C 0 0 0 0 0 0 4.5323 0.5372 -0.2082 C 0 0 0 0 0 0 3.3207 1.2448 -0.0839 C 0 0 0 0 0 0 5.7221 -1.3973 -0.9531 F 0 0 0 0 0 0 -3.5806 0.8353 -0.5320 C 0 0 0 0 0 0 -3.2148 0.0343 -1.4186 O 0 0 0 0 0 0 3.7618 6.2393 -1.1381 H 0 0 0 0 0 0 4.0974 4.5258 -1.7461 H 0 0 0 0 0 0 1.4041 5.7196 -0.8973 H 0 0 0 0 0 0 2.2619 2.9968 -2.0134 H 0 0 0 0 0 0 0.7259 3.7206 -2.3745 H 0 0 0 0 0 0 -0.6587 5.3808 0.0984 H 0 0 0 0 0 0 -3.1583 5.4208 0.2693 H 0 0 0 0 0 0 -4.4594 3.3119 0.0020 H 0 0 0 0 0 0 1.2540 -1.0135 -1.6209 H 0 0 0 0 0 0 3.3784 -2.2386 -1.8190 H 0 0 0 0 0 0 5.4487 0.9576 0.1770 H 0 0 0 0 0 0 3.3411 2.2071 0.4037 H 0 0 0 0 0 0 -4.6754 0.7374 0.0667 O 0 5 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03903721 > 4_S_14_6_3_5 > 40.9124 > 0.000109601 > 1 > 4_S_14_6_3_5 > 4_S_14_6_3_5 > ZINC03903721-763 $$$$ ZINC03904017 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8144 4.7473 9.4767 C 0 0 0 0 0 0 -1.1440 5.4841 8.4866 C 0 0 0 0 0 0 -1.1354 5.0218 7.1587 C 0 0 0 0 0 0 -1.8023 3.8278 6.7968 C 0 0 0 0 0 0 -2.4565 3.0535 7.8067 C 0 0 0 0 0 0 -2.4580 3.5435 9.1345 C 0 0 0 0 0 0 -3.1395 1.7254 7.5369 C 0 0 0 0 0 0 -3.0292 1.1984 6.4045 O 0 0 0 0 0 0 -1.7692 3.4376 5.5048 N 0 0 0 0 0 0 -2.0355 4.0040 4.3202 C 0 0 0 0 0 0 -2.4167 5.3455 4.1983 C 0 0 0 0 0 0 -2.6532 5.8027 2.9000 C 0 0 0 0 0 0 -2.5068 5.0173 1.8230 N 0 0 0 0 0 0 -2.1529 3.7590 2.0543 C 0 0 0 0 0 0 -1.8985 3.2271 3.2403 N 0 0 0 0 0 0 -2.0050 2.9357 0.9424 N 0 0 0 0 0 0 -1.5684 1.5435 1.0476 C 0 0 0 0 0 0 -0.0582 1.4520 0.7639 C 0 0 0 0 0 0 0.2184 1.9815 -0.5347 O 0 0 0 0 0 0 -0.1966 3.3412 -0.6613 C 0 0 0 0 0 0 -1.7087 3.4521 -0.3911 C 0 0 0 0 0 0 -1.8283 5.0907 10.5002 H 0 0 0 0 0 0 -0.6341 6.3997 8.7434 H 0 0 0 0 0 0 -0.6066 5.5908 6.4091 H 0 0 0 0 0 0 -2.9575 2.9688 9.9015 H 0 0 0 0 0 0 -2.0636 2.4478 5.4946 H 0 0 0 0 0 0 -2.5536 5.9818 5.0572 H 0 0 0 0 0 0 -2.9596 6.8224 2.7201 H 0 0 0 0 0 0 -2.1206 0.9422 0.3258 H 0 0 0 0 0 0 -1.7977 1.1174 2.0257 H 0 0 0 0 0 0 0.2687 0.4128 0.8021 H 0 0 0 0 0 0 0.5110 1.9928 1.5221 H 0 0 0 0 0 0 0.3674 3.9710 0.0289 H 0 0 0 0 0 0 0.0318 3.6886 -1.6689 H 0 0 0 0 0 0 -2.0359 4.4847 -0.5113 H 0 0 0 0 0 0 -2.2641 2.8711 -1.1273 H 0 0 0 0 0 0 -3.7865 1.1801 8.4605 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03904017 > -98.3678 > 0.000160314 > 1 > ZINC03904017-764 $$$$ ZINC03909053 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2760 3.6235 0.0216 C 0 0 0 0 0 0 -1.3167 2.1246 0.1088 C 0 0 0 0 0 0 -2.4236 1.5376 -0.2055 N 0 0 0 0 0 0 -2.5029 0.2095 -0.1981 N 0 0 0 0 0 0 -3.6406 -0.4995 -0.3553 C 0 0 0 0 0 0 -4.8973 0.1184 -0.5466 C 0 0 0 0 0 0 -6.0611 -0.6660 -0.6852 C 0 0 0 0 0 0 -5.9898 -2.0754 -0.6356 C 0 0 0 0 0 0 -4.7316 -2.6874 -0.4509 C 0 0 0 0 0 0 -3.5666 -1.9071 -0.3120 C 0 0 0 0 0 0 -7.2329 -2.9135 -0.7743 C 0 0 0 0 0 0 -7.1240 -4.1594 -0.7196 O 0 0 0 0 0 0 -0.1152 1.4139 0.6035 C 0 0 0 0 0 0 -0.1981 0.6348 1.7791 C 0 0 0 0 0 0 0.9293 -0.0481 2.2744 C 0 0 0 0 0 0 2.1720 0.0450 1.6017 C 0 0 0 0 0 0 2.2539 0.8332 0.4368 C 0 0 0 0 0 0 1.1273 1.5146 -0.0633 C 0 0 0 0 0 0 1.2588 2.2587 -1.1889 F 0 0 0 0 0 0 3.3251 -0.5871 2.0129 O 0 0 0 0 0 0 3.2522 -1.4427 3.1444 C 0 0 0 0 0 0 -0.4997 3.9567 -0.6659 H 0 0 0 0 0 0 -2.2246 4.0275 -0.3346 H 0 0 0 0 0 0 -1.0756 4.0590 1.0000 H 0 0 0 0 0 0 -1.6727 -0.3464 -0.0600 H 0 0 0 0 0 0 -4.9819 1.1934 -0.5845 H 0 0 0 0 0 0 -7.0233 -0.1958 -0.8282 H 0 0 0 0 0 0 -4.6764 -3.7659 -0.4149 H 0 0 0 0 0 0 -2.6220 -2.4075 -0.1691 H 0 0 0 0 0 0 -1.1433 0.5567 2.2995 H 0 0 0 0 0 0 0.8107 -0.6354 3.1724 H 0 0 0 0 0 0 3.1943 0.9158 -0.0865 H 0 0 0 0 0 0 2.5426 -2.2559 2.9851 H 0 0 0 0 0 0 4.2304 -1.8896 3.3212 H 0 0 0 0 0 0 2.9748 -0.8912 4.0437 H 0 0 0 0 0 0 -8.3321 -2.3375 -0.9355 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03909053 > 18.3578 > 0.000109179 > 1 > ZINC03909053-765 $$$$ ZINC03909394 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.5891 5.9136 0.0846 C 0 0 0 0 0 0 -0.3060 5.3096 0.1054 O 0 0 0 0 0 0 -0.2215 3.9337 0.0291 C 0 0 0 0 0 0 -1.3535 3.0856 -0.0426 C 0 0 0 0 0 0 -1.1949 1.6912 -0.1166 C 0 0 0 0 0 0 0.0934 1.1293 -0.1196 C 0 0 0 0 0 0 1.2416 1.9478 -0.0504 C 0 0 0 0 0 0 1.0723 3.3594 0.0249 C 0 0 0 0 0 0 2.1495 4.2011 0.0989 O 0 0 0 0 0 0 2.5648 1.2722 -0.0589 C 0 0 0 0 0 0 3.6924 1.8619 -0.0921 N 0 0 0 0 0 0 4.8797 1.1099 -0.1069 C 0 0 0 0 0 0 5.0059 -0.1031 -0.8313 C 0 0 0 0 0 0 6.2052 -0.8454 -0.8163 C 0 0 0 0 0 0 7.3097 -0.3523 -0.0914 C 0 0 0 0 0 0 7.2115 0.8643 0.6100 C 0 0 0 0 0 0 6.0062 1.5924 0.6036 C 0 0 0 0 0 0 5.9273 3.0776 1.4894 Cl 0 0 0 0 0 0 6.2973 -2.1489 -1.5602 C 0 0 0 0 0 0 5.2800 -2.5690 -2.1560 O 0 0 0 0 0 0 -2.1225 5.6845 -0.8388 H 0 0 0 0 0 0 -2.1900 5.6018 0.9397 H 0 0 0 0 0 0 -1.4753 6.9961 0.1393 H 0 0 0 0 0 0 -2.3567 3.4812 -0.0426 H 0 0 0 0 0 0 -2.0627 1.0502 -0.1728 H 0 0 0 0 0 0 0.1966 0.0546 -0.1806 H 0 0 0 0 0 0 2.9645 3.7066 0.0652 H 0 0 0 0 0 0 2.5191 0.1795 -0.0237 H 0 0 0 0 0 0 4.1869 -0.4962 -1.4162 H 0 0 0 0 0 0 8.2295 -0.9201 -0.0844 H 0 0 0 0 0 0 8.0629 1.2364 1.1580 H 0 0 0 0 0 0 7.3823 -2.7708 -1.5468 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03909394 > 14.7402 > 0.000115127 > 1 > ZINC03909394-766 $$$$ ZINC03912396 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.7924 -4.3819 -0.2798 C 0 0 0 0 0 0 4.8103 -2.8743 -0.1030 C 0 0 0 0 0 0 6.0578 -2.2284 0.0361 C 0 0 0 0 0 0 6.1392 -0.8345 0.2380 C 0 0 0 0 0 0 4.9461 -0.0862 0.3106 C 0 0 0 0 0 0 3.6958 -0.7184 0.1691 C 0 0 0 0 0 0 3.6155 -2.1076 -0.0640 C 0 0 0 0 0 0 2.3502 -2.6835 -0.2172 N 0 0 0 0 0 0 1.9380 -3.0569 -1.3631 C 0 0 0 0 0 0 2.5926 -2.9297 -2.6919 C 0 0 0 0 0 0 3.0779 -1.6757 -3.1299 C 0 0 0 0 0 0 3.6512 -1.5295 -4.4056 C 0 0 0 0 0 0 3.7529 -2.6392 -5.2617 C 0 0 0 0 0 0 3.2763 -3.8937 -4.8412 C 0 0 0 0 0 0 2.6988 -4.0447 -3.5653 C 0 0 0 0 0 0 2.2682 -5.2937 -3.2094 O 0 0 0 0 0 0 4.2914 0.2797 -5.0308 Br 0 0 0 0 0 0 7.4772 -0.1595 0.3844 C 0 0 0 0 0 0 8.5137 -0.8579 0.3119 O 0 0 0 0 0 0 4.6957 -4.6371 -1.3342 H 0 0 0 0 0 0 5.7169 -4.8238 0.0924 H 0 0 0 0 0 0 3.9669 -4.8287 0.2736 H 0 0 0 0 0 0 6.9786 -2.7932 -0.0019 H 0 0 0 0 0 0 5.0069 0.9798 0.4771 H 0 0 0 0 0 0 2.7970 -0.1242 0.2299 H 0 0 0 0 0 0 0.9710 -3.5648 -1.4009 H 0 0 0 0 0 0 3.0056 -0.8087 -2.4898 H 0 0 0 0 0 0 4.1962 -2.5230 -6.2393 H 0 0 0 0 0 0 3.3599 -4.7462 -5.4991 H 0 0 0 0 0 0 2.1796 -5.4186 -2.2760 H 0 0 0 0 0 0 7.5085 1.0775 0.5733 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03912396 > 11.0513 > 7.71938e-05 > 1 > ZINC03912396-767 $$$$ ZINC03912397 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.7036 5.6635 -0.1358 C 0 0 0 0 0 0 3.3449 6.3381 -0.1770 C 0 0 0 0 0 0 3.2711 7.7460 -0.0969 C 0 0 0 0 0 0 2.0272 8.4120 -0.1334 C 0 0 0 0 0 0 0.8492 7.6483 -0.2675 C 0 0 0 0 0 0 0.9116 6.2440 -0.3480 C 0 0 0 0 0 0 2.1569 5.5761 -0.2847 C 0 0 0 0 0 0 2.2233 4.1813 -0.3458 N 0 0 0 0 0 0 1.7004 3.5306 0.6131 C 0 0 0 0 0 0 1.6736 2.0501 0.7219 C 0 0 0 0 0 0 1.0477 1.4822 1.8543 C 0 0 0 0 0 0 0.9867 0.0870 2.0233 C 0 0 0 0 0 0 1.5525 -0.7652 1.0599 C 0 0 0 0 0 0 2.1797 -0.2181 -0.0735 C 0 0 0 0 0 0 2.2435 1.1782 -0.2479 C 0 0 0 0 0 0 2.8656 1.6470 -1.3690 O 0 0 0 0 0 0 0.0853 -0.6935 3.6524 Br 0 0 0 0 0 0 1.9574 9.9127 -0.0322 C 0 0 0 0 0 0 3.0234 10.5581 0.0861 O 0 0 0 0 0 0 4.8519 5.0623 -1.0327 H 0 0 0 0 0 0 5.5081 6.3971 -0.0820 H 0 0 0 0 0 0 4.7757 5.0133 0.7355 H 0 0 0 0 0 0 4.1677 8.3424 -0.0038 H 0 0 0 0 0 0 -0.1025 8.1588 -0.3071 H 0 0 0 0 0 0 -0.0072 5.6886 -0.4569 H 0 0 0 0 0 0 1.2292 4.0695 1.4418 H 0 0 0 0 0 0 0.6060 2.1167 2.6090 H 0 0 0 0 0 0 1.5047 -1.8358 1.1913 H 0 0 0 0 0 0 2.6157 -0.8704 -0.8161 H 0 0 0 0 0 0 2.8410 2.6027 -1.3930 H 0 0 0 0 0 0 0.8339 10.4639 -0.0630 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03912397 > 1.57638 > 5.78415e-05 > 1 > ZINC03912397-768 $$$$ ZINC03912965 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.3963 3.5982 -7.6378 C 0 0 0 0 0 0 1.5188 2.6310 -7.4031 C 0 0 0 0 0 0 2.4438 2.2370 -8.4195 C 0 0 0 0 0 0 3.3854 1.3437 -7.9820 C 0 0 0 0 0 0 3.1597 0.9541 -6.3010 S 0 0 0 0 0 0 1.7822 2.0308 -6.1913 C 0 0 0 0 0 0 1.0857 2.1184 -4.8840 C 0 0 0 0 0 0 -0.1203 2.3631 -4.8364 O 0 0 0 0 0 0 1.8445 1.9646 -3.7943 N 0 0 0 0 0 0 1.3171 2.0820 -2.5015 N 0 0 0 0 0 0 1.9584 1.4975 -1.4879 C 0 0 0 0 0 0 2.8461 0.6585 -1.6799 O 0 0 0 0 0 0 1.5064 1.8872 -0.0614 C 0 0 1 0 0 0 0.4231 2.0062 -0.1177 H 0 0 0 0 0 0 1.7806 0.7704 0.9819 C 0 0 0 0 0 0 3.2002 0.7946 1.5283 C 0 0 0 0 0 0 4.0290 1.8440 1.3914 C 0 0 0 0 0 0 3.6426 3.1281 0.6773 C 0 0 0 0 0 0 2.1150 3.2337 0.4366 C 0 0 1 0 0 0 1.6481 3.4608 1.3944 H 0 0 0 0 0 0 1.7621 4.4382 -0.4615 C 0 0 0 0 0 0 0.7049 4.3661 -1.1293 O 0 0 0 0 0 0 0.4190 4.4095 -6.9090 H 0 0 0 0 0 0 0.4452 4.0451 -8.6301 H 0 0 0 0 0 0 -0.5710 3.1044 -7.5418 H 0 0 0 0 0 0 2.3848 2.6207 -9.4278 H 0 0 0 0 0 0 4.1932 0.8896 -8.5361 H 0 0 0 0 0 0 2.8281 1.7412 -3.7606 H 0 0 0 0 0 0 0.7846 2.9466 -2.3455 H 0 0 0 0 0 0 1.5910 -0.2097 0.5424 H 0 0 0 0 0 0 1.0920 0.8710 1.8204 H 0 0 0 0 0 0 3.5333 -0.0876 2.0533 H 0 0 0 0 0 0 5.0336 1.7947 1.7833 H 0 0 0 0 0 0 3.9764 3.9813 1.2687 H 0 0 0 0 0 0 4.1820 3.1776 -0.2696 H 0 0 0 0 0 0 2.5526 5.4044 -0.4817 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03912965 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > -27.0156 > 0.000108242 > 1 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > ZINC03912965-769 $$$$ ZINC03912966 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1506 0.1725 0.5778 C 0 0 0 0 0 0 -0.0445 1.6300 0.2818 C 0 0 0 0 0 0 1.0354 2.5223 -0.0049 C 0 0 0 0 0 0 0.6311 3.8100 -0.2363 C 0 0 0 0 0 0 -1.0962 3.9675 -0.1013 S 0 0 0 0 0 0 -1.2703 2.2599 0.2536 C 0 0 0 0 0 0 -2.6425 1.7495 0.5073 C 0 0 0 0 0 0 -2.8134 0.7263 1.1719 O 0 0 0 0 0 0 -3.6449 2.4125 -0.0790 N 0 0 0 0 0 0 -4.9820 2.0176 0.0677 N 0 0 0 0 0 0 -5.8509 2.3181 -0.8995 C 0 0 0 0 0 0 -5.4791 2.7003 -2.0146 O 0 0 0 0 0 0 -7.3488 2.1305 -0.5756 C 0 0 2 0 0 0 -7.4174 1.2632 0.0835 H 0 0 0 0 0 0 -8.1635 1.8027 -1.8550 C 0 0 0 0 0 0 -9.6631 1.8116 -1.6188 C 0 0 0 0 0 0 -10.2371 2.3636 -0.5375 C 0 0 0 0 0 0 -9.4514 3.0352 0.5743 C 0 0 0 0 0 0 -7.9848 3.3335 0.1833 C 0 0 1 0 0 0 -7.9695 4.1962 -0.4839 H 0 0 0 0 0 0 -7.2177 3.7369 1.4547 C 0 0 0 0 0 0 -6.6262 2.8307 2.0864 O 0 0 0 0 0 0 -0.1356 -0.0579 1.6046 H 0 0 0 0 0 0 -0.4636 -0.4467 -0.0767 H 0 0 0 0 0 0 1.1877 -0.1339 0.4457 H 0 0 0 0 0 0 2.0633 2.1905 -0.0264 H 0 0 0 0 0 0 1.2326 4.6764 -0.4674 H 0 0 0 0 0 0 -3.5717 3.2121 -0.6903 H 0 0 0 0 0 0 -5.3021 2.0121 1.0432 H 0 0 0 0 0 0 -7.9538 2.5250 -2.6450 H 0 0 0 0 0 0 -7.8681 0.8243 -2.2345 H 0 0 0 0 0 0 -10.2778 1.3611 -2.3834 H 0 0 0 0 0 0 -11.3097 2.3316 -0.4183 H 0 0 0 0 0 0 -9.4859 2.3915 1.4550 H 0 0 0 0 0 0 -9.9437 3.9681 0.8512 H 0 0 0 0 0 0 -7.2369 4.9435 1.7697 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03912966 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > -26.8961 > 0.000117292 > 1 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > ZINC03912966-770 $$$$ ZINC03912968 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.3304 0.0226 -0.6150 C 0 0 0 0 0 0 4.8765 1.4184 -0.3057 C 0 0 0 0 0 0 5.7790 2.4911 -0.0238 C 0 0 0 0 0 0 5.1496 3.6821 0.2219 C 0 0 0 0 0 0 3.4210 3.5227 0.1070 S 0 0 0 0 0 0 3.5569 1.8140 -0.2592 C 0 0 0 0 0 0 2.2978 1.0633 -0.5019 C 0 0 0 0 0 0 2.3081 0.0299 -1.1725 O 0 0 0 0 0 0 1.1984 1.5291 0.1004 N 0 0 0 0 0 0 -0.0459 0.8978 -0.0348 N 0 0 0 0 0 0 -0.9433 1.0294 0.9441 C 0 0 0 0 0 0 -0.6339 1.4667 2.0580 O 0 0 0 0 0 0 -2.3857 0.5736 0.6350 C 0 0 1 0 0 0 -2.3030 -0.2880 -0.0299 H 0 0 0 0 0 0 -3.1114 0.0954 1.9206 C 0 0 0 0 0 0 -4.5902 -0.1680 1.7009 C 0 0 0 0 0 0 -5.2683 0.2762 0.6302 C 0 0 0 0 0 0 -4.6317 1.0860 -0.4849 C 0 0 0 0 0 0 -3.2395 1.6446 -0.1076 C 0 0 2 0 0 0 -3.3737 2.4918 0.5661 H 0 0 0 0 0 0 -2.5742 2.1883 -1.3841 C 0 0 0 0 0 0 -1.8351 1.4087 -2.0291 O 0 0 0 0 0 0 5.0786 -0.2503 -1.6403 H 0 0 0 0 0 0 6.4076 -0.0902 -0.4966 H 0 0 0 0 0 0 4.8475 -0.7019 0.0413 H 0 0 0 0 0 0 6.8504 2.3522 -0.0160 H 0 0 0 0 0 0 5.5858 4.6424 0.4532 H 0 0 0 0 0 0 1.1320 2.3252 0.7170 H 0 0 0 0 0 0 -0.3715 0.8395 -1.0068 H 0 0 0 0 0 0 -2.6380 -0.8147 2.2894 H 0 0 0 0 0 0 -3.0274 0.8395 2.7139 H 0 0 0 0 0 0 -5.1032 -0.7273 2.4686 H 0 0 0 0 0 0 -6.3185 0.0497 0.5224 H 0 0 0 0 0 0 -5.2892 1.9151 -0.7492 H 0 0 0 0 0 0 -4.5590 0.4518 -1.3701 H 0 0 0 0 0 0 -2.8169 3.3729 -1.6895 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03912968 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > -26.8961 > 0.000106535 > 1 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > ZINC03912968-771 $$$$ ZINC03913506 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3654 6.6024 1.7195 C 0 0 0 0 0 0 -2.6508 6.0658 1.9237 C 0 0 0 0 0 0 -2.7978 4.7860 2.4937 C 0 0 0 0 0 0 -1.6638 4.0267 2.8579 C 0 0 0 0 0 0 -0.3756 4.5753 2.6500 C 0 0 0 0 0 0 -0.2277 5.8563 2.0819 C 0 0 0 0 0 0 -1.8546 2.6820 3.4803 C 0 0 0 0 0 0 -2.8145 2.4611 4.2263 O 0 0 0 0 0 0 -0.7733 1.6604 3.3100 C 0 0 0 0 0 0 -0.3413 1.0091 4.4888 C 0 0 0 0 0 0 0.6738 0.0383 4.4508 C 0 0 0 0 0 0 1.2710 -0.3033 3.2268 C 0 0 0 0 0 0 0.8418 0.3211 2.0428 C 0 0 0 0 0 0 -0.1811 1.2945 2.0648 C 0 0 0 0 0 0 -0.5611 1.8196 0.8869 N 0 0 0 0 0 0 -0.9918 1.0136 -0.2399 C 0 0 0 0 0 0 -2.4676 1.3281 -0.4764 C 0 0 0 0 0 0 -2.9553 2.1869 0.3010 O 0 0 0 0 0 0 1.1923 -0.7276 5.9072 Cl 0 0 0 0 0 0 -1.2532 7.5775 1.2698 H 0 0 0 0 0 0 -3.5270 6.6230 1.6276 H 0 0 0 0 0 0 -3.7857 4.3654 2.6240 H 0 0 0 0 0 0 0.5065 4.0091 2.9105 H 0 0 0 0 0 0 0.7597 6.2583 1.9118 H 0 0 0 0 0 0 -0.7943 1.2601 5.4371 H 0 0 0 0 0 0 2.0504 -1.0487 3.1920 H 0 0 0 0 0 0 1.2973 0.0458 1.1028 H 0 0 0 0 0 0 -1.4672 2.3367 0.9253 H 0 0 0 0 0 0 -0.8855 -0.0546 -0.0523 H 0 0 0 0 0 0 -0.4226 1.2675 -1.1333 H 0 0 0 0 0 0 -3.0596 0.7200 -1.3880 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03913506 > 8.45693 > 6.56201e-05 > 1 > ZINC03913506-772 $$$$ ZINC03913564 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9266 2.0945 0.4302 C 0 0 0 0 0 0 0.5616 1.4382 0.1758 C 0 0 0 0 0 0 0.6268 -0.0758 0.3682 C 0 0 0 0 0 0 0.8707 -0.5292 1.4825 O 0 0 0 0 0 0 0.4306 -0.8168 -0.7300 N 0 0 0 0 0 0 0.5831 -2.2190 -0.8536 C 0 0 0 0 0 0 0.0016 -3.1264 0.0602 C 0 0 0 0 0 0 0.1444 -4.5199 -0.1282 C 0 0 0 0 0 0 0.8901 -4.9954 -1.2297 C 0 0 0 0 0 0 1.4725 -4.0965 -2.1432 C 0 0 0 0 0 0 1.3108 -2.7111 -1.9612 C 0 0 0 0 0 0 2.0449 -1.5937 -3.1267 S 0 0 0 0 0 0 3.4655 -0.9568 -2.2723 C 0 0 0 0 0 0 3.8760 -1.4429 -1.0096 C 0 0 0 0 0 0 4.9931 -0.8783 -0.3640 C 0 0 0 0 0 0 5.7119 0.1664 -0.9759 C 0 0 0 0 0 0 5.3126 0.6467 -2.2378 C 0 0 0 0 0 0 4.1928 0.0851 -2.8820 C 0 0 0 0 0 0 -0.4997 -5.4911 0.8228 C 0 0 0 0 0 0 -1.2128 -5.0458 1.7485 O 0 0 0 0 0 0 2.6811 1.7140 -0.2600 H 0 0 0 0 0 0 1.8708 3.1754 0.3063 H 0 0 0 0 0 0 2.2752 1.8920 1.4441 H 0 0 0 0 0 0 0.2078 1.6814 -0.8264 H 0 0 0 0 0 0 -0.1764 1.8345 0.8738 H 0 0 0 0 0 0 0.3950 -0.3210 -1.6053 H 0 0 0 0 0 0 -0.5671 -2.7724 0.9092 H 0 0 0 0 0 0 0.9996 -6.0621 -1.3665 H 0 0 0 0 0 0 2.0342 -4.4742 -2.9834 H 0 0 0 0 0 0 3.3479 -2.2403 -0.5077 H 0 0 0 0 0 0 5.2913 -1.2501 0.6058 H 0 0 0 0 0 0 6.5676 0.5968 -0.4760 H 0 0 0 0 0 0 5.8623 1.4468 -2.7109 H 0 0 0 0 0 0 3.8848 0.4577 -3.8476 H 0 0 0 0 0 0 -0.3102 -6.7152 0.6436 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03913564 > -10.6064 > 0.000159926 > 1 > ZINC03913564-773 $$$$ ZINC03913594 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.6595 4.6242 1.0300 C 0 0 0 0 0 0 4.2332 4.7975 0.6289 C 0 0 0 0 0 0 3.4834 5.9129 0.3638 C 0 0 0 0 0 0 2.1970 5.5005 0.0344 N 0 0 0 0 0 0 2.2304 4.1716 0.1300 C 0 0 0 0 0 0 3.4525 3.6833 0.4833 O 0 0 0 0 0 0 1.1447 3.2248 -0.1018 C 0 0 0 0 0 0 1.3568 1.8352 0.0408 C 0 0 0 0 0 0 0.3020 0.9284 -0.1855 C 0 0 0 0 0 0 -0.9693 1.4089 -0.5555 C 0 0 0 0 0 0 -1.1857 2.7926 -0.6985 C 0 0 0 0 0 0 -0.1326 3.6976 -0.4722 C 0 0 0 0 0 0 -2.4094 3.2491 -1.0546 F 0 0 0 0 0 0 3.9050 7.3495 0.4009 C 0 0 0 0 0 0 4.1051 7.8672 2.1322 S 0 0 0 0 0 0 5.2909 9.2386 1.9173 C 0 0 0 0 0 0 6.6868 8.9431 1.3602 C 0 0 0 0 0 0 6.9894 7.7523 1.1221 O 0 0 0 0 0 0 5.8567 5.1387 1.9715 H 0 0 0 0 0 0 5.9188 3.5734 1.1504 H 0 0 0 0 0 0 6.3246 5.0621 0.2847 H 0 0 0 0 0 0 2.3320 1.4649 0.3254 H 0 0 0 0 0 0 0.4691 -0.1330 -0.0748 H 0 0 0 0 0 0 -1.7825 0.7205 -0.7305 H 0 0 0 0 0 0 -0.3026 4.7591 -0.5820 H 0 0 0 0 0 0 4.8380 7.4663 -0.1481 H 0 0 0 0 0 0 3.1742 7.9953 -0.0843 H 0 0 0 0 0 0 4.8335 9.9895 1.2747 H 0 0 0 0 0 0 5.4328 9.7100 2.8886 H 0 0 0 0 0 0 7.4214 9.9312 1.1507 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03913594 > -4.73069 > 6.41893e-05 > 1 > ZINC03913594-774 $$$$ ZINC03913616 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.1114 -4.5541 -0.4335 C 0 0 0 0 0 0 -2.0911 -4.4581 0.9707 C 0 0 0 0 0 0 -1.2060 -3.5638 1.6042 C 0 0 0 0 0 0 -0.3400 -2.7462 0.8404 C 0 0 0 0 0 0 -0.3575 -2.8635 -0.5678 C 0 0 0 0 0 0 -1.2403 -3.7594 -1.2020 C 0 0 0 0 0 0 0.5971 -1.8131 1.5182 C 0 0 0 0 0 0 1.2200 -2.2340 2.6391 C 0 0 0 0 0 0 2.2201 -1.4422 3.3416 C 0 0 0 0 0 0 2.6439 -1.8072 4.4421 O 0 0 0 0 0 0 2.6237 -0.3045 2.7070 N 0 0 0 0 0 0 1.8844 0.2404 1.6115 C 0 0 0 0 0 0 0.8731 -0.4589 1.0315 C 0 0 0 0 0 0 -0.0191 0.1920 -0.0279 C 0 0 0 0 0 0 0.0210 1.7232 -0.0074 C 0 0 0 0 0 0 1.4718 2.1926 -0.0242 C 0 0 0 0 0 0 2.2184 1.6888 1.2167 C 0 0 0 0 0 0 3.8077 0.3998 3.2494 C 0 0 0 0 0 0 5.0277 0.2172 2.3506 C 0 0 0 0 0 0 5.2448 -0.9259 1.8930 O 0 0 0 0 0 0 -2.7864 -5.2429 -0.9199 H 0 0 0 0 0 0 -2.7533 -5.0704 1.5647 H 0 0 0 0 0 0 -1.2109 -3.4956 2.6822 H 0 0 0 0 0 0 0.3337 -2.2942 -1.1699 H 0 0 0 0 0 0 -1.2377 -3.8427 -2.2788 H 0 0 0 0 0 0 1.0462 -3.2285 3.0165 H 0 0 0 0 0 0 -1.0481 -0.1475 0.0925 H 0 0 0 0 0 0 0.3194 -0.1395 -1.0083 H 0 0 0 0 0 0 -0.5184 2.1244 -0.8656 H 0 0 0 0 0 0 -0.4799 2.0992 0.8857 H 0 0 0 0 0 0 1.9675 1.8163 -0.9205 H 0 0 0 0 0 0 1.5273 3.2803 -0.0749 H 0 0 0 0 0 0 1.9671 2.3313 2.0608 H 0 0 0 0 0 0 3.2854 1.8103 1.0319 H 0 0 0 0 0 0 3.6090 1.4603 3.3874 H 0 0 0 0 0 0 4.1082 0.0550 4.2380 H 0 0 0 0 0 0 5.7203 1.2342 2.1308 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03913616 > 8.31561 > 8.91295e-05 > 1 > ZINC03913616-775 $$$$ ZINC03913617 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.7353 -6.4195 -0.0974 C 0 0 0 0 0 0 1.5920 -4.9125 -0.0640 C 0 0 0 0 0 0 1.5715 -4.1785 -1.2707 C 0 0 0 0 0 0 1.4527 -2.7747 -1.2444 C 0 0 0 0 0 0 1.3520 -2.1197 -0.0012 C 0 0 0 0 0 0 1.3809 -2.8363 1.2113 C 0 0 0 0 0 0 1.5001 -4.2397 1.1746 C 0 0 0 0 0 0 1.2175 -0.6564 0.0326 C 0 0 0 0 0 0 0.0068 0.0537 0.5023 C 0 0 0 0 0 0 -1.1292 -0.6381 0.9844 C 0 0 0 0 0 0 -2.2659 0.0720 1.4181 C 0 0 0 0 0 0 -2.2792 1.4786 1.3692 C 0 0 0 0 0 0 -1.1563 2.1744 0.8815 C 0 0 0 0 0 0 -0.0130 1.4677 0.4454 C 0 0 0 0 0 0 1.1863 2.2013 -0.0952 C 0 0 0 0 0 0 1.1304 3.4198 -0.2862 O 0 0 0 0 0 0 2.2549 1.4131 -0.3824 N 0 0 0 0 0 0 2.2307 0.0215 -0.3998 N 0 0 0 0 0 0 3.5274 2.0175 -0.8051 C 0 0 0 0 0 0 4.6019 1.9640 0.2856 C 0 0 0 0 0 0 4.2630 2.2492 1.4567 O 0 0 0 0 0 0 2.7901 -6.6944 -0.0745 H 0 0 0 0 0 0 1.2414 -6.8768 0.7602 H 0 0 0 0 0 0 1.2910 -6.8329 -1.0031 H 0 0 0 0 0 0 1.6574 -4.6849 -2.2208 H 0 0 0 0 0 0 1.4482 -2.2057 -2.1632 H 0 0 0 0 0 0 1.3259 -2.3143 2.1564 H 0 0 0 0 0 0 1.5329 -4.7928 2.1018 H 0 0 0 0 0 0 -1.1383 -1.7170 1.0243 H 0 0 0 0 0 0 -3.1270 -0.4635 1.7892 H 0 0 0 0 0 0 -3.1477 2.0268 1.7037 H 0 0 0 0 0 0 -1.1640 3.2547 0.8413 H 0 0 0 0 0 0 3.8996 1.4874 -1.6814 H 0 0 0 0 0 0 3.4222 3.0587 -1.1092 H 0 0 0 0 0 0 5.7625 1.6687 -0.0777 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03913617 > 37.3596 > 9.21969e-05 > 1 > ZINC03913617-776 $$$$ ZINC03933577 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.2975 5.3076 0.3441 C 0 0 0 0 0 0 1.1073 6.0366 0.1833 C 0 0 0 0 0 0 -0.1077 5.3649 -0.0502 C 0 0 0 0 0 0 -0.1618 3.9487 -0.1348 C 0 0 0 0 0 0 1.0523 3.2260 0.0445 C 0 0 0 0 0 0 2.2675 3.9040 0.2771 C 0 0 0 0 0 0 1.0622 1.8182 0.0007 C 0 0 0 0 0 0 -0.1303 1.1114 -0.2173 C 0 0 0 0 0 0 -1.3336 1.8121 -0.4028 C 0 0 0 0 0 0 -1.3737 3.2269 -0.3686 C 0 0 0 0 0 0 -2.7021 3.8980 -0.6169 C 0 0 0 0 0 0 -2.8049 4.9012 -1.3254 O 0 0 0 0 0 0 -3.7448 3.3358 0.0050 N 0 0 0 0 0 0 -5.1615 3.7186 -0.0098 C 0 0 2 0 0 0 -5.2242 4.6216 0.5983 H 0 0 0 0 0 0 -6.0370 2.6479 0.6893 C 0 0 0 0 0 0 -5.5343 2.2390 2.0681 C 0 0 0 0 0 0 -4.4189 1.6715 2.1081 O 0 0 0 0 0 0 -5.7042 4.0392 -1.4136 C 0 0 0 0 0 0 -5.9434 3.1720 -2.2568 O 0 0 0 0 0 0 -5.9257 5.5174 -1.7388 C 0 0 0 0 0 0 -6.6844 5.6848 -2.8270 F 0 0 0 0 0 0 3.2291 5.8226 0.5256 H 0 0 0 0 0 0 1.1198 7.1149 0.2423 H 0 0 0 0 0 0 -0.9948 5.9696 -0.1537 H 0 0 0 0 0 0 3.1828 3.3470 0.4109 H 0 0 0 0 0 0 1.9825 1.2723 0.1441 H 0 0 0 0 0 0 -0.1282 0.0316 -0.2403 H 0 0 0 0 0 0 -2.2415 1.2489 -0.5729 H 0 0 0 0 0 0 -3.5608 2.5743 0.6639 H 0 0 0 0 0 0 -7.0645 3.0004 0.7819 H 0 0 0 0 0 0 -6.0788 1.7420 0.0840 H 0 0 0 0 0 0 -6.4181 6.0152 -0.9051 H 0 0 0 0 0 0 -4.9671 6.0006 -1.9220 H 0 0 0 0 0 0 -6.2469 2.5417 3.0462 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03933577 > 14_R_13_19_16_15 > -26.4809 > 5.91086e-05 > 1 > 14_R_13_19_16_15 > 14_R_13_19_16_15 > ZINC03933577-777 $$$$ ZINC03935557 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.7027 1.8781 -0.2272 C 0 0 0 0 0 0 -2.4828 1.1820 -0.3108 C 0 0 0 0 0 0 -1.2670 1.8529 -0.0679 C 0 0 0 0 0 0 -0.0512 1.1448 -0.1550 C 0 0 0 0 0 0 1.1733 1.8007 0.0810 C 0 0 0 0 0 0 1.1786 3.1709 0.4083 C 0 0 0 0 0 0 -0.0329 3.8834 0.4980 C 0 0 0 0 0 0 -1.2666 3.2341 0.2615 C 0 0 0 0 0 0 -2.4991 3.9287 0.3445 C 0 0 0 0 0 0 -3.7079 3.2470 0.1000 C 0 0 0 0 0 0 -2.5739 5.6108 0.7429 Cl 0 0 0 0 0 0 2.4790 1.0308 -0.0214 C 0 0 0 0 0 0 2.9204 0.7715 -1.4511 C 0 0 0 0 0 0 3.6958 1.5202 -2.2464 C 0 0 0 0 0 0 3.9741 0.8838 -3.5908 C 0 0 0 0 0 0 3.2371 -0.4687 -3.5333 C 0 0 0 0 0 0 2.5818 -0.4590 -2.1570 C 0 0 0 0 0 0 1.8498 -1.3696 -1.7640 O 0 0 0 0 0 0 4.3252 2.8619 -1.9039 C 0 0 0 0 0 0 5.6092 2.7721 -1.0803 C 0 0 0 0 0 0 5.8740 1.6847 -0.5221 O 0 0 0 0 0 0 -4.6327 1.3620 -0.4142 H 0 0 0 0 0 0 -2.4801 0.1311 -0.5629 H 0 0 0 0 0 0 -0.0488 0.0936 -0.4078 H 0 0 0 0 0 0 2.1162 3.6799 0.5872 H 0 0 0 0 0 0 0.0042 4.9329 0.7478 H 0 0 0 0 0 0 -4.6434 3.7821 0.1644 H 0 0 0 0 0 0 3.2719 1.5796 0.4890 H 0 0 0 0 0 0 2.3894 0.0827 0.5097 H 0 0 0 0 0 0 5.0494 0.7491 -3.7157 H 0 0 0 0 0 0 3.6034 1.5182 -4.3957 H 0 0 0 0 0 0 3.9281 -1.3077 -3.6086 H 0 0 0 0 0 0 2.4801 -0.5556 -4.3117 H 0 0 0 0 0 0 4.5262 3.4200 -2.8174 H 0 0 0 0 0 0 3.6156 3.4529 -1.3279 H 0 0 0 0 0 0 6.2972 3.8116 -1.0140 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03935557 > 7.32505 > 8.21463e-05 > 1 > ZINC03935557-778 $$$$ ZINC03946476 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9240 3.9693 1.8065 C 0 0 0 0 0 0 4.2718 5.0349 0.9236 C 0 0 0 0 0 0 3.3172 4.7139 -0.0879 C 0 0 0 0 0 0 2.6820 5.7469 -0.8194 C 0 0 0 0 0 0 3.0117 7.0925 -0.5817 C 0 0 0 0 0 0 3.9792 7.4120 0.3851 C 0 0 0 0 0 0 4.6058 6.3979 1.1324 C 0 0 0 0 0 0 5.7906 6.8643 2.2986 Cl 0 0 0 0 0 0 2.9664 3.3540 -0.4186 N 0 3 0 0 0 0 1.7150 3.0304 -0.6811 N 0 0 0 0 0 0 1.8416 1.7358 -0.9562 C 0 0 0 0 0 0 3.1368 1.2932 -0.9252 O 0 0 0 0 0 0 3.8908 2.4141 -0.5510 N 0 0 0 0 0 0 0.7699 0.9248 -1.3358 N 0 0 0 0 0 0 0.5889 -0.2162 -0.7545 C 0 0 0 0 0 0 -0.4091 -1.1118 -1.0893 N 0 0 0 0 0 0 -0.5996 -2.4473 -0.5440 C 0 0 0 0 0 0 -1.9045 -3.0542 -1.0058 C 0 0 0 0 0 0 -1.9939 -4.1621 -1.7558 C 0 0 0 0 0 0 1.3710 -0.6460 0.2925 O 0 0 0 0 0 0 5.8550 3.6163 1.3603 H 0 0 0 0 0 0 5.1640 4.3571 2.7972 H 0 0 0 0 0 0 4.2708 3.1162 1.9874 H 0 0 0 0 0 0 1.9479 5.5221 -1.5821 H 0 0 0 0 0 0 2.5334 7.8829 -1.1451 H 0 0 0 0 0 0 4.2430 8.4465 0.5615 H 0 0 0 0 0 0 -1.0153 -0.9130 -1.8774 H 0 0 0 0 0 0 0.2311 -3.0885 -0.8456 H 0 0 0 0 0 0 -0.6158 -2.4159 0.5469 H 0 0 0 0 0 0 -2.8134 -2.5554 -0.6955 H 0 0 0 0 0 0 -1.1146 -4.6973 -2.0855 H 0 0 0 0 0 0 -2.9558 -4.5562 -2.0533 H 0 0 0 0 0 0 1.0368 -1.5028 0.5135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 9 1 M END > ZINC03946476 > 22.4866 > 9.54749e-05 > 1 > ZINC03946476-779 $$$$ ZINC03946478 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8418 6.2753 0.1615 C 0 0 0 0 0 0 -0.5670 4.9111 0.6323 C 0 0 0 0 0 0 -0.3287 3.7771 1.0172 C 0 0 0 0 0 0 -0.1102 2.5293 1.4885 N 0 0 0 0 0 0 0.8590 1.6333 1.0585 C 0 0 0 0 0 0 1.0135 0.4523 1.5641 N 0 0 0 0 0 0 2.0486 -0.3686 1.1104 C 0 0 0 0 0 0 1.8706 -1.6354 0.7479 N 0 0 0 0 0 0 3.1064 -1.9856 0.4475 N 0 3 0 0 0 0 4.0669 -1.0922 0.6338 N 0 0 0 0 0 0 3.3595 0.0261 1.0963 O 0 0 0 0 0 0 3.4022 -3.3301 0.0152 C 0 0 0 0 0 0 2.7368 -4.3891 0.6796 C 0 0 0 0 0 0 3.0129 -5.7252 0.3414 C 0 0 0 0 0 0 3.9569 -6.0094 -0.6591 C 0 0 0 0 0 0 4.6128 -4.9677 -1.3404 C 0 0 0 0 0 0 4.3326 -3.6120 -1.0298 C 0 0 0 0 0 0 5.0146 -2.5102 -1.8430 C 0 0 0 0 0 0 5.7661 -5.3920 -2.5533 Cl 0 0 0 0 0 0 1.6405 2.0886 0.0151 O 0 0 0 0 0 0 -1.6656 6.7047 0.7322 H 0 0 0 0 0 0 0.0426 6.8994 0.2915 H 0 0 0 0 0 0 -1.1135 6.2573 -0.8942 H 0 0 0 0 0 0 -0.7130 2.2269 2.2443 H 0 0 0 0 0 0 2.0203 -4.1931 1.4665 H 0 0 0 0 0 0 2.5116 -6.5361 0.8533 H 0 0 0 0 0 0 4.1796 -7.0375 -0.9128 H 0 0 0 0 0 0 5.9632 -2.2248 -1.3856 H 0 0 0 0 0 0 5.2287 -2.8341 -2.8622 H 0 0 0 0 0 0 4.3920 -1.6229 -1.9533 H 0 0 0 0 0 0 1.3417 2.9701 -0.1582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 9 1 M END > ZINC03946478 > 21.5484 > 6.21108e-05 > 1 > ZINC03946478-780 $$$$ ZINC03952471 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.2096 0.9744 -0.2619 C 0 0 0 0 0 0 -2.5984 -0.3970 -0.2520 C 0 0 0 0 0 0 -1.2184 -0.7383 -0.0352 C 0 0 0 0 0 0 -1.1535 -2.1499 -0.1134 C 0 0 0 0 0 0 0.0316 -2.8827 0.0505 C 0 0 0 0 0 0 1.2245 -2.1846 0.3052 C 0 0 0 0 0 0 1.2065 -0.7766 0.3863 C 0 0 0 0 0 0 -0.0017 -0.0444 0.2162 C 0 0 0 0 0 0 -0.0672 1.3329 0.2798 O 0 0 0 0 0 0 1.1341 2.0748 0.4309 C 0 0 0 0 0 0 0.8883 3.5726 0.3964 C 0 0 0 0 0 0 -0.2457 4.0988 -0.2780 C 0 0 0 0 0 0 -0.4755 5.4928 -0.3305 C 0 0 0 0 0 0 0.4563 6.3327 0.2988 C 0 0 0 0 0 0 1.5635 5.8270 0.9485 C 0 0 0 0 0 0 1.8139 4.4472 1.0152 C 0 0 0 0 0 0 2.2955 6.8483 1.4621 O 0 0 0 0 0 0 1.6050 8.0230 1.1214 C 0 0 0 0 0 0 0.4580 7.6871 0.3846 O 0 0 0 0 0 0 -2.3995 -2.6580 -0.3698 O 0 0 0 0 0 0 -3.2697 -1.5934 -0.4603 C 0 0 0 0 0 0 -4.6981 -1.8994 -0.7519 C 0 0 0 0 0 0 -5.5100 -0.9526 -0.8648 O 0 0 0 0 0 0 -4.1396 0.9908 0.3075 H 0 0 0 0 0 0 -2.5508 1.7224 0.1748 H 0 0 0 0 0 0 -3.4506 1.2846 -1.2784 H 0 0 0 0 0 0 -0.0005 -3.9588 -0.0225 H 0 0 0 0 0 0 2.1501 -2.7262 0.4363 H 0 0 0 0 0 0 2.1420 -0.2774 0.5829 H 0 0 0 0 0 0 1.6051 1.8192 1.3814 H 0 0 0 0 0 0 1.8306 1.8311 -0.3726 H 0 0 0 0 0 0 -0.9463 3.4274 -0.7555 H 0 0 0 0 0 0 -1.3391 5.8973 -0.8369 H 0 0 0 0 0 0 2.6864 4.0704 1.5269 H 0 0 0 0 0 0 2.2495 8.6656 0.5207 H 0 0 0 0 0 0 1.3122 8.5507 2.0297 H 0 0 0 0 0 0 -5.0497 -3.0943 -0.8798 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 21 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03952471 > 50.6856 > 0.000118598 > 1 > ZINC03952471-781 $$$$ ZINC03958219 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0278 3.4221 -0.0422 C 0 0 0 0 0 0 1.0846 2.0871 0.4038 C 0 0 0 0 0 0 -0.0904 1.3117 0.4579 C 0 0 0 0 0 0 -1.3269 1.8689 0.0688 C 0 0 0 0 0 0 -1.3785 3.2041 -0.3827 C 0 0 0 0 0 0 -0.2045 3.9796 -0.4358 C 0 0 0 0 0 0 -2.5975 1.0369 0.1273 C 0 0 0 0 0 0 -2.9590 0.7041 1.4980 N 0 0 0 0 0 0 -3.6777 1.4474 2.3792 C 0 0 0 0 0 0 -3.8876 0.8962 3.5803 N 0 0 0 0 0 0 -3.2324 -0.3098 3.4614 C 0 0 0 0 0 0 -2.6437 -0.4639 2.1766 C 0 0 0 0 0 0 -1.9284 -1.5435 1.7328 N 0 0 0 0 0 0 -1.7937 -2.5358 2.6394 C 0 0 0 0 0 0 -2.3276 -2.5061 3.9468 C 0 0 0 0 0 0 -3.0607 -1.3751 4.3671 C 0 0 0 0 0 0 -4.2475 2.7764 2.0087 C 0 0 0 0 0 0 -5.6014 2.6457 1.2908 C 0 0 0 0 0 0 -5.7635 3.7505 0.2610 C 0 0 0 0 0 0 -4.9167 3.7921 -0.6577 O 0 0 0 0 0 0 1.9263 4.0194 -0.0826 H 0 0 0 0 0 0 2.0274 1.6565 0.7060 H 0 0 0 0 0 0 -0.0459 0.2878 0.7999 H 0 0 0 0 0 0 -2.3244 3.6384 -0.6850 H 0 0 0 0 0 0 -0.2587 5.0026 -0.7782 H 0 0 0 0 0 0 -3.4260 1.5601 -0.3524 H 0 0 0 0 0 0 -2.4507 0.1148 -0.4355 H 0 0 0 0 0 0 -1.2324 -3.3972 2.3054 H 0 0 0 0 0 0 -2.1775 -3.3423 4.6144 H 0 0 0 0 0 0 -3.4907 -1.3075 5.3541 H 0 0 0 0 0 0 -4.3799 3.3715 2.9118 H 0 0 0 0 0 0 -3.5146 3.3208 1.4141 H 0 0 0 0 0 0 -5.6529 1.7095 0.7365 H 0 0 0 0 0 0 -6.4275 2.6398 2.0009 H 0 0 0 0 0 0 -6.7254 4.5310 0.4107 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03958219 > -34.9338 > 4.59056e-05 > 1 > ZINC03958219-782 $$$$ ZINC03963869 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.4714 8.6531 0.0919 C 0 0 0 0 0 0 -5.0712 8.4298 0.0491 O 0 0 0 0 0 0 -4.6194 7.1305 0.1467 C 0 0 0 0 0 0 -3.2259 6.9303 0.1135 C 0 0 0 0 0 0 -2.6788 5.6362 0.2062 C 0 0 0 0 0 0 -3.5172 4.5080 0.3357 C 0 0 0 0 0 0 -4.9149 4.7049 0.3711 C 0 0 0 0 0 0 -5.4629 5.9996 0.2773 C 0 0 0 0 0 0 -2.9397 3.1672 0.4266 C 0 0 0 0 0 0 -3.4622 1.9668 0.8220 C 0 0 0 0 0 0 -2.4272 1.0040 0.6639 C 0 0 0 0 0 0 -1.3436 1.6807 0.1785 C 0 0 0 0 0 0 -1.6512 2.9990 0.0239 O 0 0 0 0 0 0 -0.0212 1.2500 -0.1500 C 0 0 0 0 0 0 1.1589 1.9025 -0.1359 C 0 0 0 0 0 0 2.3079 1.2172 -0.6225 C 0 0 0 0 0 0 3.1543 0.5267 -1.0242 N 0 0 0 0 0 0 1.4306 3.3578 0.3410 C 0 0 0 0 0 0 2.3212 3.9864 -0.2687 O 0 0 0 0 0 0 -6.9000 8.3111 1.0348 H 0 0 0 0 0 0 -6.6673 9.7219 0.0088 H 0 0 0 0 0 0 -6.9783 8.1589 -0.7379 H 0 0 0 0 0 0 -2.5634 7.7779 0.0190 H 0 0 0 0 0 0 -1.6019 5.5126 0.1888 H 0 0 0 0 0 0 -5.5801 3.8599 0.4663 H 0 0 0 0 0 0 -6.5361 6.0972 0.3076 H 0 0 0 0 0 0 -4.4641 1.8103 1.1868 H 0 0 0 0 0 0 -2.4609 -0.0511 0.8875 H 0 0 0 0 0 0 0.0215 0.2315 -0.5032 H 0 0 0 0 0 0 0.7371 3.7661 1.2990 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03963869 > 6.04221 > 7.73557e-05 > 1 > ZINC03963869-783 $$$$ ZINC03968734 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.6439 0.9149 1.2736 C 0 0 0 0 0 0 1.4665 1.7066 0.3023 C 0 0 0 0 0 0 2.5480 2.5501 0.6985 C 0 0 0 0 0 0 3.1346 3.2109 -0.3484 C 0 0 0 0 0 0 2.3635 2.8284 -1.8590 S 0 0 0 0 0 0 1.2469 1.7539 -1.0529 C 0 0 0 0 0 0 0.2467 1.0526 -1.8018 C 0 0 0 0 0 0 -0.7039 1.4924 -2.6587 C 0 0 0 0 0 0 -1.5071 0.5608 -3.3769 C 0 0 0 0 0 0 -2.1095 -0.2618 -3.9332 N 0 0 0 0 0 0 -0.9866 2.8968 -2.9257 C 0 0 0 0 0 0 -1.1779 3.3531 -4.0544 O 0 0 0 0 0 0 -1.0527 3.6205 -1.7948 N 0 0 0 0 0 0 -1.2919 4.9985 -1.5458 C 0 0 0 0 0 0 -1.2501 5.9688 -2.5785 C 0 0 0 0 0 0 -1.4673 7.3293 -2.2956 C 0 0 0 0 0 0 -1.7213 7.7395 -0.9764 C 0 0 0 0 0 0 -1.7552 6.7858 0.0576 C 0 0 0 0 0 0 -1.5434 5.4109 -0.1992 C 0 0 0 0 0 0 -1.5951 4.4452 0.9735 C 0 0 0 0 0 0 -1.4918 3.2110 0.7681 O 0 0 0 0 0 0 1.0987 -0.0505 1.4899 H 0 0 0 0 0 0 0.5267 1.4551 2.2136 H 0 0 0 0 0 0 -0.3645 0.7390 0.8979 H 0 0 0 0 0 0 2.8364 2.6565 1.7341 H 0 0 0 0 0 0 3.9455 3.9215 -0.3204 H 0 0 0 0 0 0 0.3036 -0.0185 -1.6806 H 0 0 0 0 0 0 -1.0093 3.1030 -0.9064 H 0 0 0 0 0 0 -1.0440 5.6914 -3.5999 H 0 0 0 0 0 0 -1.4345 8.0560 -3.0928 H 0 0 0 0 0 0 -1.8876 8.7820 -0.7506 H 0 0 0 0 0 0 -1.9475 7.1042 1.0725 H 0 0 0 0 0 0 -1.7410 4.9036 2.1284 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03968734 > 16.3537 > 0.00010153 > 1 > ZINC03968734-784 $$$$ ZINC03968976 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.8997 -4.8724 1.4720 C 0 0 0 0 0 0 -0.2082 -4.1190 2.4410 C 0 0 0 0 0 0 -0.1947 -2.7128 2.3620 C 0 0 0 0 0 0 -0.8722 -2.0548 1.3147 C 0 0 0 0 0 0 -1.5627 -2.8116 0.3462 C 0 0 0 0 0 0 -1.5764 -4.2179 0.4240 C 0 0 0 0 0 0 -0.8433 -0.5353 1.2187 C 0 0 0 0 0 0 -0.0927 0.0200 -0.0188 C 0 0 1 0 0 0 -0.6610 -0.2731 -0.9016 H 0 0 0 0 0 0 -0.0839 1.5583 -0.0355 C 0 0 0 0 0 0 0.9559 2.1333 -0.4319 O 0 0 0 0 0 0 1.2918 -0.4892 -0.1193 N 0 0 0 0 0 0 1.8102 -0.9081 -1.2823 C 0 0 0 0 0 0 1.2190 -1.0554 -2.3552 O 0 0 0 0 0 0 3.2797 -1.2980 -1.1301 C 0 0 1 0 0 0 3.4024 -2.3540 -1.3702 H 0 0 0 0 0 0 4.3036 -0.3922 -1.8748 C 0 0 1 0 0 0 4.1042 -0.2019 -2.9303 H 0 0 0 0 0 0 4.3301 0.8564 -0.9783 C 0 0 0 0 0 0 4.7142 0.0559 0.2767 C 0 0 1 0 0 0 4.8867 0.6531 1.1732 H 0 0 0 0 0 0 3.5628 -0.9890 0.3538 C 0 0 1 0 0 0 3.8402 -1.8764 0.9224 H 0 0 0 0 0 0 2.2185 -0.4628 0.8558 C 0 0 0 0 0 0 2.0692 -0.1413 2.0370 O 0 0 0 0 0 0 5.9286 -0.6691 -0.2710 C 0 0 0 0 0 0 5.6831 -0.9371 -1.5577 C 0 0 0 0 0 0 -0.9095 -5.9504 1.5309 H 0 0 0 0 0 0 0.3143 -4.6158 3.2446 H 0 0 0 0 0 0 0.3432 -2.1332 3.0995 H 0 0 0 0 0 0 -2.0742 -2.3075 -0.4617 H 0 0 0 0 0 0 -2.1043 -4.7903 -0.3240 H 0 0 0 0 0 0 -0.4458 -0.1034 2.1373 H 0 0 0 0 0 0 -1.8780 -0.1912 1.1821 H 0 0 0 0 0 0 3.3813 1.3920 -0.9082 H 0 0 0 0 0 0 5.0926 1.5800 -1.2740 H 0 0 0 0 0 0 6.8018 -0.9313 0.3083 H 0 0 0 0 0 0 6.3121 -1.4660 -2.2585 H 0 0 0 0 0 0 -1.1305 2.1380 0.3236 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03968976 > 8_S_12_10_7_9 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > 28.3568 > 8.14828e-05 > 1 > 8_S_12_10_7_9 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > 8_S_12_10_7_9 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > ZINC03968976-785 $$$$ ZINC03969070 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7184 0.8240 -4.9829 C 0 0 0 0 0 0 -2.8111 0.9779 -4.1072 C 0 0 0 0 0 0 -2.6792 1.7664 -2.9475 C 0 0 0 0 0 0 -1.4548 2.4029 -2.6584 C 0 0 0 0 0 0 -0.3625 2.2462 -3.5366 C 0 0 0 0 0 0 -0.4935 1.4583 -4.6967 C 0 0 0 0 0 0 -1.3099 3.2417 -1.3959 C 0 0 0 0 0 0 -1.4201 2.4412 -0.0731 C 0 0 2 0 0 0 -2.4383 2.0572 -0.0080 H 0 0 0 0 0 0 -1.2435 3.3530 1.1555 C 0 0 0 0 0 0 -0.5510 2.9246 2.1092 O 0 0 0 0 0 0 -0.4524 1.3270 0.0104 N 0 0 0 0 0 0 0.8701 1.4089 -0.2101 C 0 0 0 0 0 0 1.5017 2.3467 -0.7026 O 0 0 0 0 0 0 1.5773 0.1162 0.1852 C 0 0 1 0 0 0 1.9689 -0.3328 -0.7277 H 0 0 0 0 0 0 2.7544 0.3597 1.1668 C 0 0 0 0 0 0 3.0197 -0.8538 2.0341 C 0 0 0 0 0 0 2.0025 -1.5962 2.4901 C 0 0 0 0 0 0 0.5617 -1.2678 2.1661 C 0 0 0 0 0 0 0.4215 -0.7621 0.7095 C 0 0 1 0 0 0 0.3000 -1.6189 0.0469 H 0 0 0 0 0 0 -0.7919 0.1422 0.5322 C 0 0 0 0 0 0 -1.9271 -0.2523 0.8111 O 0 0 0 0 0 0 2.2014 -2.9967 3.4790 Cl 0 0 0 0 0 0 -1.8194 0.2189 -5.8713 H 0 0 0 0 0 0 -3.7511 0.4909 -4.3194 H 0 0 0 0 0 0 -3.5141 1.8797 -2.2705 H 0 0 0 0 0 0 0.5795 2.7267 -3.3110 H 0 0 0 0 0 0 0.3478 1.3416 -5.3632 H 0 0 0 0 0 0 -2.1004 3.9934 -1.4131 H 0 0 0 0 0 0 -0.3865 3.8201 -1.4250 H 0 0 0 0 0 0 3.6539 0.6101 0.6040 H 0 0 0 0 0 0 2.5494 1.2101 1.8217 H 0 0 0 0 0 0 4.0414 -1.0810 2.3003 H 0 0 0 0 0 0 -0.0786 -2.1354 2.3276 H 0 0 0 0 0 0 0.2309 -0.5000 2.8695 H 0 0 0 0 0 0 -1.8237 4.4585 1.1306 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 38 -1 M END > ZINC03969070 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -27.6616 > 7.68304e-05 > 1 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC03969070-786 $$$$ ZINC03969272 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.2620 3.1680 0.6890 C 0 0 0 0 0 0 2.1855 4.1757 0.2974 C 0 0 0 0 0 0 0.8947 3.7156 -0.0792 C 0 0 0 0 0 0 -0.0926 4.6582 -0.4576 C 0 0 0 0 0 0 0.1889 6.0353 -0.4491 C 0 0 0 0 0 0 1.4643 6.4869 -0.0719 C 0 0 0 0 0 0 2.4632 5.5669 0.2961 C 0 0 0 0 0 0 4.0159 6.1938 0.7313 Cl 0 0 0 0 0 0 0.6516 2.3112 -0.0962 N 0 0 0 0 0 0 -0.5010 1.6207 -0.1391 C 0 0 0 0 0 0 -1.6291 2.1190 -0.1571 O 0 0 0 0 0 0 -0.3198 0.1006 -0.1072 C 0 0 1 0 0 0 0.1599 -0.1256 0.8480 H 0 0 0 0 0 0 -1.6007 -0.7756 -0.2376 C 0 0 1 0 0 0 -2.5067 -0.3928 0.2333 H 0 0 0 0 0 0 -1.6790 -0.9740 -1.7588 C 0 0 0 0 0 0 -0.2783 -1.6000 -1.8511 C 0 0 1 0 0 0 0.0106 -1.9682 -2.8355 H 0 0 0 0 0 0 0.5432 -0.3947 -1.3163 C 0 0 2 0 0 0 0.5954 0.3593 -2.1033 H 0 0 0 0 0 0 1.9914 -0.6642 -0.8923 C 0 0 0 0 0 0 2.5136 0.2313 -0.1873 O 0 0 0 0 0 0 -0.4052 -2.6644 -0.7789 C 0 0 0 0 0 0 -1.2055 -2.1802 0.1731 C 0 0 0 0 0 0 3.6319 2.6538 -0.1988 H 0 0 0 0 0 0 4.1137 3.6170 1.1947 H 0 0 0 0 0 0 2.8610 2.4141 1.3671 H 0 0 0 0 0 0 -1.0760 4.3442 -0.7717 H 0 0 0 0 0 0 -0.5744 6.7411 -0.7397 H 0 0 0 0 0 0 1.6838 7.5439 -0.0703 H 0 0 0 0 0 0 1.4743 1.6920 -0.0620 H 0 0 0 0 0 0 -2.4733 -1.6595 -2.0596 H 0 0 0 0 0 0 -1.7888 -0.0432 -2.3189 H 0 0 0 0 0 0 0.1326 -3.6011 -0.7884 H 0 0 0 0 0 0 -1.4660 -2.6444 1.1119 H 0 0 0 0 0 0 2.5597 -1.6973 -1.3024 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03969272 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 30.5653 > 0.000137712 > 1 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC03969272-787 $$$$ ZINC03969462 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5296 3.6038 0.6213 C 0 0 0 0 0 0 0.8264 3.2564 0.4631 C 0 0 0 0 0 0 1.1837 1.9597 0.0200 C 0 0 0 0 0 0 0.1657 1.0212 -0.2534 C 0 0 0 0 0 0 -1.1898 1.3694 -0.0949 C 0 0 0 0 0 0 -1.5375 2.6615 0.3419 C 0 0 0 0 0 0 -2.4307 0.2184 -0.4328 Cl 0 0 0 0 0 0 2.5215 1.5227 -0.1621 N 0 0 0 0 0 0 3.6857 2.1903 -0.1173 C 0 0 0 0 0 0 3.8139 3.3839 0.1663 O 0 0 0 0 0 0 4.9051 1.3089 -0.4047 C 0 0 2 0 0 0 4.9267 0.5677 0.3979 H 0 0 0 0 0 0 6.3116 1.9686 -0.4583 C 0 0 1 0 0 0 6.7059 2.3267 0.4925 H 0 0 0 0 0 0 7.0852 0.7975 -1.0854 C 0 0 0 0 0 0 6.2432 0.7966 -2.3695 C 0 0 1 0 0 0 6.5604 0.0912 -3.1388 H 0 0 0 0 0 0 4.8091 0.6015 -1.7987 C 0 0 1 0 0 0 4.0862 1.0827 -2.4595 H 0 0 0 0 0 0 4.3322 -0.8445 -1.6218 C 0 0 0 0 0 0 3.2470 -0.9685 -1.0055 O 0 0 0 0 0 0 6.3591 2.2621 -2.7395 C 0 0 0 0 0 0 6.3822 2.9617 -1.6026 C 0 0 0 0 0 0 -0.7923 4.5951 0.9585 H 0 0 0 0 0 0 1.5762 3.9988 0.6897 H 0 0 0 0 0 0 0.4288 0.0265 -0.5893 H 0 0 0 0 0 0 -2.5772 2.9258 0.4626 H 0 0 0 0 0 0 2.6538 0.5353 -0.4382 H 0 0 0 0 0 0 8.1373 1.0234 -1.2671 H 0 0 0 0 0 0 7.0206 -0.1377 -0.5244 H 0 0 0 0 0 0 6.3493 2.6402 -3.7505 H 0 0 0 0 0 0 6.3957 4.0344 -1.4817 H 0 0 0 0 0 0 5.0199 -1.7736 -2.0917 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03969462 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 31.5183 > 0.000123415 > 1 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > ZINC03969462-788 $$$$ ZINC03969463 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5308 3.5975 0.6238 C 0 0 0 0 0 0 0.8256 3.2527 0.4624 C 0 0 0 0 0 0 1.1849 1.9540 0.0261 C 0 0 0 0 0 0 0.1679 1.0112 -0.2371 C 0 0 0 0 0 0 -1.1876 1.3569 -0.0753 C 0 0 0 0 0 0 -1.5370 2.6503 0.3543 C 0 0 0 0 0 0 -2.1604 0.4496 -0.3306 F 0 0 0 0 0 0 2.5238 1.5200 -0.1582 N 0 0 0 0 0 0 3.6860 2.1917 -0.1206 C 0 0 0 0 0 0 3.8109 3.3875 0.1553 O 0 0 0 0 0 0 4.9079 1.3130 -0.4059 C 0 0 2 0 0 0 4.9341 0.5766 0.4010 H 0 0 0 0 0 0 6.3118 1.9776 -0.4666 C 0 0 1 0 0 0 6.7070 2.3426 0.4813 H 0 0 0 0 0 0 7.0884 0.8059 -1.0889 C 0 0 0 0 0 0 6.2434 0.7946 -2.3709 C 0 0 1 0 0 0 6.5614 0.0860 -3.1369 H 0 0 0 0 0 0 4.8114 0.5973 -1.7955 C 0 0 1 0 0 0 4.0850 1.0718 -2.4574 H 0 0 0 0 0 0 4.3407 -0.8495 -1.6090 C 0 0 0 0 0 0 3.2582 -0.9742 -0.9881 O 0 0 0 0 0 0 6.3528 2.2584 -2.7495 C 0 0 0 0 0 0 6.3761 2.9645 -1.6167 C 0 0 0 0 0 0 -0.7952 4.5901 0.9556 H 0 0 0 0 0 0 1.5740 3.9987 0.6814 H 0 0 0 0 0 0 0.4293 0.0145 -0.5677 H 0 0 0 0 0 0 -2.5776 2.9096 0.4765 H 0 0 0 0 0 0 2.6586 0.5314 -0.4286 H 0 0 0 0 0 0 8.1392 1.0347 -1.2743 H 0 0 0 0 0 0 7.0287 -0.1263 -0.5224 H 0 0 0 0 0 0 6.3393 2.6307 -3.7626 H 0 0 0 0 0 0 6.3858 4.0379 -1.5019 H 0 0 0 0 0 0 5.0303 -1.7785 -2.0764 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03969463 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 31.8014 > 0.000196452 > 1 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > ZINC03969463-789 $$$$ ZINC03969479 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.2432 -0.4864 0.2760 C 0 0 0 0 0 0 2.1471 0.4044 0.1629 O 0 0 0 0 0 0 2.1100 1.4998 0.9319 C 0 0 0 0 0 0 3.0690 1.8952 1.6028 O 0 0 0 0 0 0 0.8316 2.2707 0.8059 C 0 0 0 0 0 0 0.9416 3.6782 0.9126 C 0 0 0 0 0 0 -0.1841 4.5118 0.7890 C 0 0 0 0 0 0 -1.4483 3.9437 0.5674 C 0 0 0 0 0 0 -1.5826 2.5472 0.4786 C 0 0 0 0 0 0 -0.4582 1.6910 0.5908 C 0 0 0 0 0 0 -0.6499 0.2770 0.5811 N 0 0 0 0 0 0 -1.5346 -0.4561 -0.1159 C 0 0 0 0 0 0 -2.3909 0.0087 -0.8734 O 0 0 0 0 0 0 -1.4339 -1.9654 0.1299 C 0 0 1 0 0 0 -1.6559 -2.1082 1.1900 H 0 0 0 0 0 0 -2.3750 -2.9133 -0.6665 C 0 0 2 0 0 0 -3.4302 -2.8722 -0.3969 H 0 0 0 0 0 0 -1.6739 -4.2452 -0.3553 C 0 0 0 0 0 0 -0.3550 -3.8209 -1.0171 C 0 0 2 0 0 0 0.4195 -4.5882 -1.0549 H 0 0 0 0 0 0 -0.0155 -2.5290 -0.2197 C 0 0 2 0 0 0 0.5537 -1.8481 -0.8544 H 0 0 0 0 0 0 0.8157 -2.7226 1.0533 C 0 0 0 0 0 0 0.7994 -1.7597 1.8554 O 0 0 0 0 0 0 -0.8881 -3.3685 -2.3617 C 0 0 0 0 0 0 -2.0842 -2.8144 -2.1520 C 0 0 0 0 0 0 4.1791 0.0070 0.0128 H 0 0 0 0 0 0 3.3236 -0.8709 1.2940 H 0 0 0 0 0 0 3.1016 -1.3355 -0.3923 H 0 0 0 0 0 0 1.9091 4.1285 1.0836 H 0 0 0 0 0 0 -0.0762 5.5835 0.8678 H 0 0 0 0 0 0 -2.3208 4.5733 0.4784 H 0 0 0 0 0 0 -2.5720 2.1367 0.3412 H 0 0 0 0 0 0 0.0216 -0.3060 1.1007 H 0 0 0 0 0 0 -1.5750 -4.4634 0.7104 H 0 0 0 0 0 0 -2.1392 -5.1021 -0.8455 H 0 0 0 0 0 0 -0.3413 -3.4333 -3.2901 H 0 0 0 0 0 0 -2.7268 -2.3272 -2.8699 H 0 0 0 0 0 0 1.5059 -3.7556 1.1698 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03969479 > 14_S_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > 41.359 > 8.98963e-05 > 1 > 14_S_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > 14_S_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > ZINC03969479-790 $$$$ ZINC03969536 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1934 2.8754 -1.3370 C 0 0 0 0 0 0 3.6697 3.1307 0.0923 C 0 0 1 0 0 0 3.6037 2.1950 0.6460 H 0 0 0 0 0 0 4.6559 3.9905 0.9104 C 0 0 0 0 0 0 4.2826 4.3539 2.0476 O 0 0 0 0 0 0 2.3932 3.7761 0.0255 O 0 0 0 0 0 0 1.2517 3.0330 -0.1856 C 0 0 0 0 0 0 1.2249 1.6305 -0.3912 C 0 0 0 0 0 0 0.0026 0.9625 -0.5982 C 0 0 0 0 0 0 -1.2014 1.6913 -0.6026 C 0 0 0 0 0 0 -2.4966 1.0598 -0.8066 C 0 0 0 0 0 0 -3.6541 1.7534 -0.7902 C 0 0 0 0 0 0 -3.6020 3.2431 -0.6089 C 0 0 0 0 0 0 -4.6118 3.9463 -0.6342 O 0 0 0 0 0 0 -2.3652 3.8055 -0.4113 O 0 0 0 0 0 0 -1.1927 3.0825 -0.4021 C 0 0 0 0 0 0 0.0339 3.7435 -0.1945 C 0 0 0 0 0 0 -4.9265 1.0450 -1.0607 C 0 0 0 0 0 0 -5.0069 0.1012 -2.1112 C 0 0 0 0 0 0 -6.2103 -0.5902 -2.3541 C 0 0 0 0 0 0 -7.3382 -0.3490 -1.5480 C 0 0 0 0 0 0 -7.2639 0.5835 -0.4970 C 0 0 0 0 0 0 -6.0621 1.2763 -0.2511 C 0 0 0 0 0 0 -8.4927 -1.0153 -1.7828 F 0 0 0 0 0 0 5.1595 2.3712 -1.3087 H 0 0 0 0 0 0 3.5111 2.2630 -1.9215 H 0 0 0 0 0 0 4.3329 3.8203 -1.8625 H 0 0 0 0 0 0 2.1309 1.0450 -0.3951 H 0 0 0 0 0 0 -0.0007 -0.1063 -0.7499 H 0 0 0 0 0 0 -2.5000 -0.0083 -0.9622 H 0 0 0 0 0 0 0.0517 4.8117 -0.0349 H 0 0 0 0 0 0 -4.1517 -0.0893 -2.7433 H 0 0 0 0 0 0 -6.2730 -1.3059 -3.1600 H 0 0 0 0 0 0 -8.1310 0.7664 0.1198 H 0 0 0 0 0 0 -6.0178 1.9892 0.5602 H 0 0 0 0 0 0 5.7799 4.2394 0.4159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03969536 > 2_S_6_4_1_3 > 28.1719 > 9.2333e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03969536-791 $$$$ ZINC03969537 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6013 4.3109 -1.5553 C 0 0 0 0 0 0 -0.1747 4.2056 -0.0757 C 0 0 2 0 0 0 -0.9616 3.7378 0.5146 H 0 0 0 0 0 0 0.0042 5.5993 0.5618 C 0 0 0 0 0 0 0.4483 5.6350 1.7306 O 0 0 0 0 0 0 1.0454 3.4618 0.0183 O 0 0 0 0 0 0 1.0198 2.0840 -0.0014 C 0 0 0 0 0 0 -0.1508 1.2978 -0.1493 C 0 0 0 0 0 0 -0.0704 -0.1080 -0.1558 C 0 0 0 0 0 0 1.1801 -0.7384 -0.0155 C 0 0 0 0 0 0 1.3302 -2.1859 -0.0166 C 0 0 0 0 0 0 2.5309 -2.7923 0.0916 C 0 0 0 0 0 0 3.7563 -1.9435 0.2724 C 0 0 0 0 0 0 4.8785 -2.4276 0.4167 O 0 0 0 0 0 0 3.5793 -0.5819 0.2673 O 0 0 0 0 0 0 2.3508 0.0258 0.1298 C 0 0 0 0 0 0 2.2622 1.4317 0.1368 C 0 0 0 0 0 0 2.5927 -4.2715 0.1394 C 0 0 0 0 0 0 1.6743 -4.9970 0.9335 C 0 0 0 0 0 0 1.7169 -6.4051 0.9612 C 0 0 0 0 0 0 2.6713 -7.0977 0.1933 C 0 0 0 0 0 0 3.5841 -6.3830 -0.6040 C 0 0 0 0 0 0 3.5440 -4.9750 -0.6342 C 0 0 0 0 0 0 2.7092 -8.4504 0.2202 F 0 0 0 0 0 0 -0.7408 3.3347 -2.0133 H 0 0 0 0 0 0 -1.5362 4.8638 -1.6479 H 0 0 0 0 0 0 0.1544 4.8477 -2.1290 H 0 0 0 0 0 0 -1.1230 1.7516 -0.2610 H 0 0 0 0 0 0 -0.9714 -0.6921 -0.2682 H 0 0 0 0 0 0 0.4284 -2.7704 -0.1186 H 0 0 0 0 0 0 3.1548 2.0287 0.2542 H 0 0 0 0 0 0 0.9410 -4.4791 1.5347 H 0 0 0 0 0 0 1.0197 -6.9581 1.5726 H 0 0 0 0 0 0 4.3155 -6.9173 -1.1915 H 0 0 0 0 0 0 4.2505 -4.4379 -1.2512 H 0 0 0 0 0 0 -0.3408 6.6053 -0.1006 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03969537 > 2_R_6_4_1_3 > 28.1682 > 0.000127112 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03969537-792 $$$$ ZINC03969713 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.0714 13.0010 1.9715 C 0 0 0 0 0 0 -2.6521 11.8651 1.1031 C 0 0 0 0 0 0 -2.4926 11.8528 -0.2591 C 0 0 0 0 0 0 -2.0667 10.5876 -0.7610 C 0 0 0 0 0 0 -1.9013 9.6481 0.2218 C 0 0 0 0 0 0 -2.2746 10.3069 1.7953 S 0 0 0 0 0 0 -1.4996 8.2870 0.0262 C 0 0 0 0 0 0 -0.6639 7.4624 0.7064 C 0 0 0 0 0 0 0.2589 7.7614 1.9435 C 0 0 0 0 0 0 0.4810 8.9494 2.2452 O 0 0 0 0 0 0 -0.4668 6.1109 0.4132 N 0 0 0 0 0 0 -0.9950 5.2774 -0.4923 C 0 0 0 0 0 0 -1.7793 5.5935 -1.3900 O 0 0 0 0 0 0 -0.5007 3.8576 -0.3949 C 0 0 0 0 0 0 -0.4984 3.0343 -1.5436 C 0 0 0 0 0 0 -0.0553 1.6987 -1.4694 C 0 0 0 0 0 0 0.3845 1.1705 -0.2407 C 0 0 0 0 0 0 0.3759 1.9772 0.9131 C 0 0 0 0 0 0 -0.0686 3.3121 0.8389 C 0 0 0 0 0 0 -4.0153 12.7766 2.4681 H 0 0 0 0 0 0 -2.3220 13.1887 2.7409 H 0 0 0 0 0 0 -3.1986 13.9155 1.3928 H 0 0 0 0 0 0 -2.6593 12.6981 -0.9088 H 0 0 0 0 0 0 -1.8907 10.4073 -1.8105 H 0 0 0 0 0 0 -2.0165 7.8645 -0.8171 H 0 0 0 0 0 0 0.1905 5.7520 1.1083 H 0 0 0 0 0 0 -0.8389 3.4365 -2.4875 H 0 0 0 0 0 0 -0.0545 1.0825 -2.3561 H 0 0 0 0 0 0 0.7260 0.1478 -0.1818 H 0 0 0 0 0 0 0.7097 1.5771 1.8593 H 0 0 0 0 0 0 -0.0727 3.9134 1.7391 H 0 0 0 0 0 0 0.7563 6.7368 2.4790 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03969713 > -9.80455 > 0.000103037 > 1 > ZINC03969713-793 $$$$ ZINC03969811 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1387 9.1674 -4.4288 C 0 0 0 0 0 0 0.1297 7.6851 -4.5684 C 0 0 0 0 0 0 0.7229 6.8085 -5.4331 C 0 0 0 0 0 0 0.3027 5.5102 -5.0281 C 0 0 0 0 0 0 -0.5172 5.6811 -3.9465 C 0 0 0 0 0 0 -0.6229 7.0117 -3.6567 O 0 0 0 0 0 0 -1.2373 4.6879 -3.1236 C 0 0 0 0 0 0 -1.1373 3.4845 -3.3661 O 0 0 0 0 0 0 -1.9853 5.1909 -2.1431 N 0 0 0 0 0 0 -2.9110 4.4941 -1.2655 C 0 0 1 0 0 0 -3.3022 3.6082 -1.7678 H 0 0 0 0 0 0 -2.2441 4.0914 0.0652 C 0 0 0 0 0 0 -1.1457 3.0432 -0.0243 C 0 0 0 0 0 0 -1.4799 1.6852 -0.2035 C 0 0 0 0 0 0 -0.4655 0.7115 -0.2868 C 0 0 0 0 0 0 0.8871 1.0928 -0.1908 C 0 0 0 0 0 0 1.2244 2.4491 -0.0142 C 0 0 0 0 0 0 0.2096 3.4224 0.0692 C 0 0 0 0 0 0 -4.0847 5.4531 -1.0484 C 0 0 0 0 0 0 -3.8601 6.6729 -1.2442 O 0 0 0 0 0 0 -0.8800 9.5525 -4.3749 H 0 0 0 0 0 0 0.6583 9.4634 -3.5177 H 0 0 0 0 0 0 0.6362 9.6381 -5.2761 H 0 0 0 0 0 0 1.3737 7.0665 -6.2549 H 0 0 0 0 0 0 0.5550 4.5545 -5.4629 H 0 0 0 0 0 0 -2.1653 6.1915 -2.1033 H 0 0 0 0 0 0 -3.0153 3.7062 0.7341 H 0 0 0 0 0 0 -1.8578 4.9843 0.5579 H 0 0 0 0 0 0 -2.5174 1.3959 -0.2903 H 0 0 0 0 0 0 -0.7288 -0.3250 -0.4343 H 0 0 0 0 0 0 1.6645 0.3474 -0.2631 H 0 0 0 0 0 0 2.2601 2.7469 0.0483 H 0 0 0 0 0 0 0.4689 4.4639 0.1908 H 0 0 0 0 0 0 -5.1679 4.9619 -0.6706 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03969811 > 10_S_9_19_12_11 > -25.7472 > 0.000132193 > 1 > 10_S_9_19_12_11 > 10_S_9_19_12_11 > ZINC03969811-794 $$$$ ZINC03969846 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3034 3.5450 -1.1069 C 0 0 0 0 0 0 1.2359 3.0205 -0.0026 C 0 0 1 0 0 0 0.7594 3.1347 0.9716 H 0 0 0 0 0 0 1.6008 1.5413 -0.1753 C 0 0 0 0 0 0 2.7905 1.2863 -0.4920 O 0 0 0 0 0 0 2.5023 3.7244 0.0008 N 0 0 0 0 0 0 2.7919 4.9534 0.4226 C 0 0 0 0 0 0 1.9449 5.7483 0.8335 O 0 0 0 0 0 0 4.2545 5.3110 0.4313 C 0 0 0 0 0 0 5.1765 4.6631 -0.4230 C 0 0 0 0 0 0 6.5385 5.0233 -0.4082 C 0 0 0 0 0 0 7.0139 6.0412 0.4481 C 0 0 0 0 0 0 6.0860 6.6931 1.2903 C 0 0 0 0 0 0 4.7232 6.3352 1.2813 C 0 0 0 0 0 0 8.4417 6.4134 0.4617 C 0 0 0 0 0 0 8.8373 7.7686 0.5276 C 0 0 0 0 0 0 10.1999 8.1262 0.5402 C 0 0 0 0 0 0 11.1900 7.1277 0.4879 C 0 0 0 0 0 0 10.8123 5.7738 0.4225 C 0 0 0 0 0 0 9.4482 5.4226 0.4092 C 0 0 0 0 0 0 -0.6288 2.9795 -1.1124 H 0 0 0 0 0 0 0.0585 4.5956 -0.9559 H 0 0 0 0 0 0 0.7618 3.4342 -2.0896 H 0 0 0 0 0 0 3.2261 3.0445 -0.2340 H 0 0 0 0 0 0 4.8470 3.8825 -1.0952 H 0 0 0 0 0 0 7.2196 4.5118 -1.0720 H 0 0 0 0 0 0 6.4186 7.4704 1.9617 H 0 0 0 0 0 0 4.0286 6.8450 1.9339 H 0 0 0 0 0 0 8.0866 8.5448 0.5587 H 0 0 0 0 0 0 10.4828 9.1674 0.5879 H 0 0 0 0 0 0 12.2355 7.3989 0.4977 H 0 0 0 0 0 0 11.5665 5.0014 0.3844 H 0 0 0 0 0 0 9.1710 4.3790 0.3680 H 0 0 0 0 0 0 0.6945 0.7023 -0.0015 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03969846 > 2_S_6_4_1_3 > -26.2611 > 8.28166e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03969846-795 $$$$ ZINC03969866 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2265 1.7008 0.0212 C 0 0 0 0 0 0 0.0417 1.0889 0.0069 C 0 0 0 0 0 0 1.2043 1.8831 0.0010 C 0 0 0 0 0 0 1.0868 3.2855 0.0094 C 0 0 0 0 0 0 -0.1842 3.9282 0.0239 C 0 0 0 0 0 0 -1.3311 3.1058 0.0296 C 0 0 0 0 0 0 -0.1622 5.3165 0.0311 N 0 0 0 0 0 0 1.1037 5.7635 0.0224 C 0 0 0 0 0 0 2.3564 4.5024 0.0047 S 0 0 0 0 0 0 1.4686 7.1858 0.0267 C 0 0 0 0 0 0 2.8192 7.6059 0.0171 C 0 0 0 0 0 0 3.1481 8.9761 0.0215 C 0 0 0 0 0 0 2.1302 9.9599 0.0356 C 0 0 0 0 0 0 0.7869 9.5408 0.0452 C 0 0 0 0 0 0 0.4565 8.1716 0.0408 C 0 0 0 0 0 0 2.3593 11.3168 0.0408 O 0 0 0 0 0 0 3.7131 11.7736 0.0313 C 0 0 0 0 0 0 3.8183 13.3041 0.0385 C 0 0 0 0 0 0 2.7670 13.9830 0.0516 O 0 0 0 0 0 0 -2.1209 1.0938 0.0259 H 0 0 0 0 0 0 0.1211 0.0100 0.0005 H 0 0 0 0 0 0 2.1840 1.4289 -0.0100 H 0 0 0 0 0 0 -2.2997 3.5807 0.0406 H 0 0 0 0 0 0 3.6266 6.8909 0.0062 H 0 0 0 0 0 0 4.1913 9.2523 0.0138 H 0 0 0 0 0 0 0.0064 10.2877 0.0560 H 0 0 0 0 0 0 -0.5841 7.8832 0.0484 H 0 0 0 0 0 0 4.2423 11.4010 0.9088 H 0 0 0 0 0 0 4.2267 11.4104 -0.8593 H 0 0 0 0 0 0 4.9777 13.7754 0.0307 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03969866 > 18.7454 > 0.000146893 > 1 > ZINC03969866-796 $$$$ ZINC03969915 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.0504 -6.3940 -2.2606 C 0 0 0 0 0 0 5.2447 -6.0724 -1.0404 C 0 0 0 0 0 0 5.4164 -6.5531 0.2859 C 0 0 0 0 0 0 4.4097 -5.9500 0.9861 C 0 0 0 0 0 0 3.7138 -5.1357 0.1108 N 0 0 0 0 0 0 4.2196 -5.2466 -1.1480 N 0 0 0 0 0 0 2.5102 -4.3326 0.3604 C 0 0 2 0 0 0 1.6609 -4.9689 0.1109 H 0 0 0 0 0 0 2.4632 -3.0749 -0.5443 C 0 0 0 0 0 0 1.1348 -2.3122 -0.4773 C 0 0 0 0 0 0 0.0924 -2.9103 -0.7575 O 0 0 0 0 0 0 1.1582 -0.8339 -0.2427 C 0 0 0 0 0 0 0.0641 -0.0559 -0.6897 C 0 0 0 0 0 0 0.0366 1.3372 -0.4791 C 0 0 0 0 0 0 1.0972 1.9678 0.1960 C 0 0 0 0 0 0 2.1804 1.2038 0.6660 C 0 0 0 0 0 0 2.2094 -0.1887 0.4520 C 0 0 0 0 0 0 1.0582 3.9655 0.4946 Br 0 0 0 0 0 0 2.3419 -3.9538 1.8476 C 0 0 0 0 0 0 2.6588 -2.7966 2.2024 O 0 0 0 0 0 0 6.4874 -5.4904 -2.6850 H 0 0 0 0 0 0 6.8618 -7.0824 -2.0274 H 0 0 0 0 0 0 5.4268 -6.8557 -3.0258 H 0 0 0 0 0 0 6.1528 -7.2408 0.6698 H 0 0 0 0 0 0 4.1295 -6.0276 2.0284 H 0 0 0 0 0 0 2.5892 -3.3734 -1.5829 H 0 0 0 0 0 0 3.3085 -2.4325 -0.3132 H 0 0 0 0 0 0 -0.7608 -0.5331 -1.1997 H 0 0 0 0 0 0 -0.8007 1.9216 -0.8288 H 0 0 0 0 0 0 2.9850 1.6801 1.2055 H 0 0 0 0 0 0 3.0341 -0.7546 0.8611 H 0 0 0 0 0 0 1.9392 -4.8490 2.6218 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03969915 > 7_R_5_19_9_8 > -9.81445 > 7.6635e-05 > 1 > 7_R_5_19_9_8 > 7_R_5_19_9_8 > ZINC03969915-797 $$$$ ZINC03971697 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.9678 2.1728 -2.7095 C 0 0 0 0 0 0 2.0831 2.3537 -1.2752 N 0 0 0 0 0 0 1.2353 1.9371 -0.2631 C 0 0 0 0 0 0 1.7962 2.3287 0.9166 C 0 0 0 0 0 0 2.9726 3.0311 0.5467 C 0 0 0 0 0 0 3.1500 3.0317 -0.7728 N 0 0 0 0 0 0 1.1755 1.9480 2.8044 Br 0 0 0 0 0 0 0.0005 1.1382 -0.4318 C 0 0 0 0 0 0 -0.0367 0.2292 -1.2664 O 0 0 0 0 0 0 -1.0449 1.5332 0.3069 N 0 0 0 0 0 0 -2.3916 1.0855 0.3474 C 0 0 0 0 0 0 -2.7635 -0.2093 -0.0937 C 0 0 0 0 0 0 -4.1038 -0.6312 -0.0302 C 0 0 0 0 0 0 -5.0872 0.2319 0.4816 C 0 0 0 0 0 0 -4.7251 1.5140 0.9349 C 0 0 0 0 0 0 -3.3846 1.9626 0.8838 C 0 0 0 0 0 0 -3.0700 3.3572 1.3985 C 0 0 0 0 0 0 -1.8809 3.7617 1.3993 O 0 0 0 0 0 0 0.9823 2.5000 -3.0420 H 0 0 0 0 0 0 2.7280 2.7546 -3.2316 H 0 0 0 0 0 0 2.0932 1.1182 -2.9554 H 0 0 0 0 0 0 3.7064 3.5044 1.1823 H 0 0 0 0 0 0 -0.9449 2.4173 0.8250 H 0 0 0 0 0 0 -2.0294 -0.8992 -0.4793 H 0 0 0 0 0 0 -4.3741 -1.6185 -0.3722 H 0 0 0 0 0 0 -6.1181 -0.0841 0.5343 H 0 0 0 0 0 0 -5.4821 2.1742 1.3343 H 0 0 0 0 0 0 -4.0091 4.0738 1.8095 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03971697 > 26.4171 > 7.82298e-05 > 1 > ZINC03971697-798 $$$$ ZINC03975772 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1338 -0.7335 0.1277 C 0 0 0 0 0 0 -1.1230 -2.1424 0.1340 C 0 0 0 0 0 0 0.1005 -2.8451 0.0804 C 0 0 0 0 0 0 1.3162 -2.1269 0.0202 C 0 0 0 0 0 0 1.3085 -0.7168 0.0137 C 0 0 0 0 0 0 0.0788 -0.0176 0.0676 C 0 0 0 0 0 0 0.0741 1.3920 0.0610 C 0 0 0 0 0 0 1.2783 2.1202 0.0012 C 0 0 0 0 0 0 2.5050 1.4127 -0.0525 C 0 0 0 0 0 0 2.5179 0.0039 -0.0463 C 0 0 0 0 0 0 1.1713 3.4923 -0.0005 O 0 0 0 0 0 0 2.3709 4.2656 -0.0602 C 0 0 0 0 0 0 2.0958 5.7750 -0.0547 C 0 0 0 0 0 0 0.9104 6.1735 -0.0014 O 0 0 0 0 0 0 0.0900 -4.3270 0.0881 C 0 0 0 0 0 0 1.1377 -5.0366 0.0427 N 0 0 0 0 0 0 0.7624 -6.4203 0.0669 C 0 0 0 0 0 0 -0.7629 -6.4191 0.1381 C 0 0 0 0 0 0 -1.0710 -5.0426 0.1458 O 0 0 0 0 0 0 -2.0738 -0.2026 0.1689 H 0 0 0 0 0 0 -2.0589 -2.6798 0.1803 H 0 0 0 0 0 0 2.2549 -2.6605 -0.0210 H 0 0 0 0 0 0 -0.8565 1.9389 0.1017 H 0 0 0 0 0 0 3.4490 1.9335 -0.0991 H 0 0 0 0 0 0 3.4626 -0.5170 -0.0878 H 0 0 0 0 0 0 3.0071 4.0408 0.7963 H 0 0 0 0 0 0 2.9247 4.0322 -0.9700 H 0 0 0 0 0 0 1.1991 -6.9212 0.9321 H 0 0 0 0 0 0 1.1169 -6.9298 -0.8302 H 0 0 0 0 0 0 -1.1304 -6.8984 1.0461 H 0 0 0 0 0 0 -1.2132 -6.9070 -0.7271 H 0 0 0 0 0 0 3.1015 6.5182 -0.1053 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03975772 > 28.8253 > 0.000118457 > 1 > ZINC03975772-799 $$$$ ZINC03975774 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.8183 4.9147 0.1142 C 0 0 0 0 0 0 -8.5983 5.6406 0.1075 O 0 0 0 0 0 0 -7.4191 4.9274 0.0931 C 0 0 0 0 0 0 -7.3436 3.5119 0.0845 C 0 0 0 0 0 0 -6.0931 2.8637 0.0699 C 0 0 0 0 0 0 -4.9030 3.6169 0.0636 C 0 0 0 0 0 0 -3.6508 2.9696 0.0490 C 0 0 0 0 0 0 -2.4464 3.7149 0.0426 C 0 0 0 0 0 0 -2.5294 5.1294 0.0512 C 0 0 0 0 0 0 -3.7780 5.7824 0.0659 C 0 0 0 0 0 0 -4.9685 5.0294 0.0721 C 0 0 0 0 0 0 -6.2228 5.6730 0.0868 C 0 0 0 0 0 0 -1.1295 3.0286 0.0272 C 0 0 0 0 0 0 -1.1327 1.7027 0.0202 N 0 0 0 0 0 0 0.0680 1.0862 0.0063 C 0 0 0 0 0 0 1.2791 1.7864 -0.0009 C 0 0 0 0 0 0 1.1686 3.1894 0.0075 C 0 0 0 0 0 0 -0.0452 3.7945 0.0215 N 0 0 0 0 0 0 2.2736 4.0204 0.0020 O 0 0 0 0 0 0 2.0769 5.4264 0.0109 C 0 0 0 0 0 0 2.5762 1.0283 -0.0164 C 0 0 0 0 0 0 3.6653 1.6381 -0.0230 O 0 0 0 0 0 0 -9.9188 4.2962 -0.7788 H 0 0 0 0 0 0 -9.9031 4.2863 1.0018 H 0 0 0 0 0 0 -10.6533 5.6150 0.1254 H 0 0 0 0 0 0 -8.2298 2.8970 0.0889 H 0 0 0 0 0 0 -6.0498 1.7843 0.0634 H 0 0 0 0 0 0 -3.6091 1.8900 0.0425 H 0 0 0 0 0 0 -1.6257 5.7214 0.0466 H 0 0 0 0 0 0 -3.8130 6.8618 0.0722 H 0 0 0 0 0 0 -6.2757 6.7514 0.0933 H 0 0 0 0 0 0 0.0336 0.0064 0.0009 H 0 0 0 0 0 0 1.5271 5.7551 -0.8719 H 0 0 0 0 0 0 1.5430 5.7461 0.9066 H 0 0 0 0 0 0 3.0463 5.9234 0.0048 H 0 0 0 0 0 0 2.5209 -0.2212 -0.0224 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03975774 > -80.3392 > 0.000186065 > 1 > ZINC03975774-800 $$$$ ZINC03980696 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4896 -0.9949 6.2258 C 0 0 0 0 0 0 1.7330 -0.0101 7.2019 C 0 0 0 0 0 0 1.3799 1.3290 6.9470 C 0 0 0 0 0 0 0.7835 1.6875 5.7223 C 0 0 0 0 0 0 0.5303 0.7034 4.7421 C 0 0 0 0 0 0 0.8945 -0.6400 4.9996 C 0 0 0 0 0 0 -0.0339 1.1123 3.5084 N 0 0 0 0 0 0 -0.8292 0.4292 2.6747 C 0 0 0 0 0 0 -1.2575 -0.7015 2.9257 O 0 0 0 0 0 0 -1.2887 1.1704 1.3964 C 0 0 2 0 0 0 -1.5749 2.1761 1.7091 H 0 0 0 0 0 0 -2.5551 0.5062 0.7969 C 0 0 0 0 0 0 -3.0552 1.2316 -0.4609 C 0 0 0 0 0 0 -1.9532 1.2866 -1.5256 C 0 0 0 0 0 0 -0.6990 1.9792 -0.9730 C 0 0 0 0 0 0 -0.1694 1.3051 0.3135 C 0 0 1 0 0 0 0.1891 0.3062 0.0629 H 0 0 0 0 0 0 1.0517 2.1100 0.7949 C 0 0 0 0 0 0 0.8860 2.9146 1.7413 O 0 0 0 0 0 0 0.2606 3.6171 5.4202 Br 0 0 0 0 0 0 1.7649 -2.0231 6.4085 H 0 0 0 0 0 0 2.1930 -0.2794 8.1410 H 0 0 0 0 0 0 1.5635 2.0915 7.6883 H 0 0 0 0 0 0 0.7326 -1.4028 4.2519 H 0 0 0 0 0 0 0.2803 2.0145 3.1208 H 0 0 0 0 0 0 -2.3384 -0.5333 0.5453 H 0 0 0 0 0 0 -3.3482 0.4802 1.5451 H 0 0 0 0 0 0 -3.9337 0.7236 -0.8588 H 0 0 0 0 0 0 -3.3683 2.2436 -0.2013 H 0 0 0 0 0 0 -1.6987 0.2766 -1.8492 H 0 0 0 0 0 0 -2.3100 1.8172 -2.4086 H 0 0 0 0 0 0 -0.9216 3.0271 -0.7645 H 0 0 0 0 0 0 0.0863 1.9836 -1.7307 H 0 0 0 0 0 0 2.1300 1.9078 0.2015 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03980696 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -20.8248 > 0.000135707 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC03980696-801 $$$$ ZINC03980775 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1036 5.1242 0.9088 C 0 0 0 0 0 0 -2.8133 4.0256 1.4558 O 0 0 0 0 0 0 -3.7955 3.5419 0.6311 C 0 0 0 0 0 0 -5.0020 4.2645 0.5104 C 0 0 0 0 0 0 -6.0430 3.7783 -0.3010 C 0 0 0 0 0 0 -5.8832 2.5627 -0.9879 C 0 0 0 0 0 0 -4.6853 1.8379 -0.8637 C 0 0 0 0 0 0 -3.6255 2.3147 -0.0622 C 0 0 0 0 0 0 -2.3898 1.5156 0.0146 C 0 0 0 0 0 0 -2.4053 0.1913 0.4551 C 0 0 0 0 0 0 -1.2207 -0.5752 0.4710 C 0 0 0 0 0 0 -0.0155 0.0665 0.0447 C 0 0 0 0 0 0 1.2642 -0.5503 0.0531 C 0 0 0 0 0 0 2.4117 0.1360 -0.3849 C 0 0 0 0 0 0 2.3044 1.4589 -0.8382 C 0 0 0 0 0 0 1.0467 2.0848 -0.8405 C 0 0 0 0 0 0 -0.1139 1.4129 -0.4012 C 0 0 0 0 0 0 -1.2679 2.1075 -0.4309 N 0 0 0 0 0 0 -1.3412 -2.0129 0.9321 C 0 0 0 0 0 0 -0.4562 -2.8543 0.6662 O 0 0 0 0 0 0 -6.8847 2.0953 -1.7698 F 0 0 0 0 0 0 -1.2545 5.3626 1.5489 H 0 0 0 0 0 0 -1.7171 4.8938 -0.0853 H 0 0 0 0 0 0 -2.7348 6.0106 0.8414 H 0 0 0 0 0 0 -5.1301 5.1888 1.0528 H 0 0 0 0 0 0 -6.9666 4.3291 -0.3933 H 0 0 0 0 0 0 -4.5677 0.9032 -1.3923 H 0 0 0 0 0 0 -3.3227 -0.2744 0.7889 H 0 0 0 0 0 0 1.3937 -1.5630 0.4003 H 0 0 0 0 0 0 3.3693 -0.3649 -0.3691 H 0 0 0 0 0 0 3.1806 1.9907 -1.1773 H 0 0 0 0 0 0 0.9494 3.1024 -1.1796 H 0 0 0 0 0 0 -2.3802 -2.3411 1.5507 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03980775 > -21.8194 > 0.000113587 > 1 > ZINC03980775-802 $$$$ ZINC03980777 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5564 -8.4411 -1.5928 C 0 0 0 0 0 0 -0.4203 -6.9628 -1.2965 C 0 0 0 0 0 0 -1.2554 -6.0277 -1.9411 C 0 0 0 0 0 0 -1.1207 -4.6527 -1.6644 C 0 0 0 0 0 0 -0.1432 -4.1946 -0.7534 C 0 0 0 0 0 0 0.6669 -5.1408 -0.0867 C 0 0 0 0 0 0 0.5372 -6.5153 -0.3640 C 0 0 0 0 0 0 -0.0410 -2.7203 -0.4522 C 0 0 0 0 0 0 -1.0921 -2.1397 -0.1570 O 0 0 0 0 0 0 1.1475 -2.0678 -0.5893 N 0 0 0 0 0 0 2.2963 -2.6644 -1.3018 C 0 0 0 0 0 0 3.4993 -2.8538 -0.3842 C 0 0 0 0 0 0 3.2872 -3.3042 0.7625 O 0 0 0 0 0 0 1.2718 -0.7049 -0.1509 C 0 0 0 0 0 0 0.9171 -0.3438 1.1718 C 0 0 0 0 0 0 1.0528 0.9862 1.6144 C 0 0 0 0 0 0 1.5528 1.9701 0.7430 C 0 0 0 0 0 0 1.9217 1.6225 -0.5689 C 0 0 0 0 0 0 1.7863 0.2927 -1.0138 C 0 0 0 0 0 0 1.6779 3.2512 1.1658 F 0 0 0 0 0 0 -0.9407 -8.6033 -2.5999 H 0 0 0 0 0 0 0.4106 -8.9391 -1.5167 H 0 0 0 0 0 0 -1.2402 -8.9042 -0.8816 H 0 0 0 0 0 0 -2.0026 -6.3577 -2.6475 H 0 0 0 0 0 0 -1.7678 -3.9387 -2.1533 H 0 0 0 0 0 0 1.3978 -4.8129 0.6396 H 0 0 0 0 0 0 1.1808 -7.2165 0.1471 H 0 0 0 0 0 0 2.0872 -3.6257 -1.7649 H 0 0 0 0 0 0 2.5965 -2.0330 -2.1345 H 0 0 0 0 0 0 0.5519 -1.0963 1.8557 H 0 0 0 0 0 0 0.7817 1.2492 2.6249 H 0 0 0 0 0 0 2.3157 2.3764 -1.2326 H 0 0 0 0 0 0 2.0805 0.0521 -2.0234 H 0 0 0 0 0 0 4.6162 -2.5602 -0.8593 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03980777 > 9.62993 > 8.41974e-05 > 1 > ZINC03980777-803 $$$$ ZINC03980778 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4276 1.2898 -1.2860 C 0 0 0 0 0 0 1.1098 1.9295 -0.9029 C 0 0 0 0 0 0 -0.0751 1.1829 -0.9286 C 0 0 0 0 0 0 -1.3129 1.7637 -0.5780 C 0 0 0 0 0 0 -1.3712 3.1342 -0.1447 C 0 0 0 0 0 0 -2.5339 3.8477 0.3045 C 0 0 0 0 0 0 -2.4281 5.2291 0.5531 C 0 0 0 0 0 0 -1.2011 5.8788 0.4407 C 0 0 0 0 0 0 -0.0849 5.2123 0.1054 N 0 0 0 0 0 0 -0.1646 3.8973 -0.1790 C 0 0 0 0 0 0 1.0498 3.2827 -0.5451 C 0 0 0 0 0 0 -1.0494 7.3279 0.6936 C 0 0 0 0 0 0 -2.1287 8.2208 0.5334 C 0 0 0 0 0 0 -1.9382 9.5855 0.7903 C 0 0 0 0 0 0 -0.7620 10.1066 1.1871 N 0 0 0 0 0 0 0.2724 9.2598 1.3420 C 0 0 0 0 0 0 0.1795 7.8811 1.1112 C 0 0 0 0 0 0 -3.8862 3.2626 0.5990 C 0 0 0 0 0 0 -3.9797 2.2763 1.3606 O 0 0 0 0 0 0 -2.5233 0.8549 -0.7492 C 0 0 0 0 0 0 2.5633 1.3295 -2.3668 H 0 0 0 0 0 0 3.2640 1.8047 -0.8129 H 0 0 0 0 0 0 2.4544 0.2459 -0.9725 H 0 0 0 0 0 0 -0.0398 0.1467 -1.2340 H 0 0 0 0 0 0 -3.3217 5.7483 0.8697 H 0 0 0 0 0 0 1.9419 3.8867 -0.5468 H 0 0 0 0 0 0 -3.0935 7.8621 0.2062 H 0 0 0 0 0 0 -2.7543 10.2825 0.6696 H 0 0 0 0 0 0 1.2063 9.6980 1.6616 H 0 0 0 0 0 0 1.0381 7.2413 1.2500 H 0 0 0 0 0 0 -2.8340 0.4414 0.2100 H 0 0 0 0 0 0 -3.3619 1.3798 -1.2054 H 0 0 0 0 0 0 -2.3016 0.0125 -1.4031 H 0 0 0 0 0 0 -4.8875 3.8647 0.1491 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03980778 > -74.5453 > 0.000134064 > 1 > ZINC03980778-804 $$$$ ZINC03980780 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.3373 3.8662 0.5158 C 0 0 0 0 0 0 6.1134 3.1524 0.4487 O 0 0 0 0 0 0 4.9439 3.8692 0.3236 C 0 0 0 0 0 0 4.8799 5.2791 0.2917 C 0 0 0 0 0 0 3.6360 5.9195 0.1741 C 0 0 0 0 0 0 2.4360 5.1874 0.0809 C 0 0 0 0 0 0 2.4817 3.7692 0.0940 C 0 0 0 0 0 0 3.7463 3.1351 0.2261 C 0 0 0 0 0 0 1.2377 3.0725 -0.0078 C 0 0 0 0 0 0 0.0596 3.8461 -0.0799 C 0 0 0 0 0 0 0.1232 5.2427 -0.0799 C 0 0 0 0 0 0 1.2959 5.8992 -0.0083 N 0 0 0 0 0 0 -1.0637 6.1018 -0.1618 C 0 0 0 0 0 0 -1.1229 7.4739 -0.1823 C 0 0 0 0 0 0 -2.4526 7.9851 -0.2684 C 0 0 0 0 0 0 -3.3994 6.9954 -0.3129 C 0 0 0 0 0 0 -2.6701 5.4119 -0.2494 S 0 0 0 0 0 0 1.0733 1.5687 -0.0483 C 0 0 0 0 0 0 2.0160 0.8289 -0.4019 O 0 0 0 0 0 0 7.5007 4.4614 -0.3835 H 0 0 0 0 0 0 7.3724 4.5138 1.3927 H 0 0 0 0 0 0 8.1610 3.1572 0.5963 H 0 0 0 0 0 0 5.7656 5.8890 0.3624 H 0 0 0 0 0 0 3.5809 6.9947 0.1583 H 0 0 0 0 0 0 3.8260 2.0603 0.2603 H 0 0 0 0 0 0 -0.8812 3.3174 -0.1432 H 0 0 0 0 0 0 -0.2524 8.1115 -0.1380 H 0 0 0 0 0 0 -2.6597 9.0449 -0.2939 H 0 0 0 0 0 0 -4.4731 7.0871 -0.3782 H 0 0 0 0 0 0 -0.0515 1.0967 0.2384 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03980780 > -32.281 > 4.69783e-05 > 1 > ZINC03980780-805 $$$$ ZINC03980781 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4653 -0.6231 0.3097 C 0 0 0 0 0 0 -0.0982 0.0288 0.1449 C 0 0 0 0 0 0 -0.0365 1.3843 0.5254 C 0 0 0 0 0 0 1.1736 2.0837 0.5125 C 0 0 0 0 0 0 2.3545 1.4242 0.1425 C 0 0 0 0 0 0 2.3303 0.0605 -0.2554 C 0 0 0 0 0 0 1.0879 -0.6477 -0.3069 C 0 0 0 0 0 0 1.1665 -1.9979 -0.7924 C 0 0 0 0 0 0 2.4318 -2.5547 -1.0548 C 0 0 0 0 0 0 3.5861 -1.7881 -0.9205 C 0 0 0 0 0 0 3.5245 -0.4999 -0.5542 N 0 0 0 0 0 0 4.9378 -2.3363 -1.1797 C 0 0 0 0 0 0 5.2087 -3.7123 -0.9953 C 0 0 0 0 0 0 6.4878 -4.2463 -1.2476 C 0 0 0 0 0 0 7.5249 -3.4047 -1.6914 C 0 0 0 0 0 0 7.2778 -2.0336 -1.8796 C 0 0 0 0 0 0 5.9952 -1.5081 -1.6258 C 0 0 0 0 0 0 8.7664 -3.9107 -1.9394 O 0 0 0 0 0 0 0.0109 -2.9031 -1.1151 C 0 0 0 0 0 0 -0.8966 -2.4995 -1.8738 O 0 0 0 0 0 0 3.6643 2.1983 0.1786 C 0 0 0 0 0 0 -1.9837 -0.6812 -0.6471 H 0 0 0 0 0 0 -1.3888 -1.6206 0.7413 H 0 0 0 0 0 0 -2.1024 -0.0509 0.9828 H 0 0 0 0 0 0 -0.9326 1.8970 0.8444 H 0 0 0 0 0 0 1.1924 3.1206 0.8114 H 0 0 0 0 0 0 2.4603 -3.5791 -1.3987 H 0 0 0 0 0 0 4.4241 -4.3679 -0.6462 H 0 0 0 0 0 0 6.6546 -5.3017 -1.0941 H 0 0 0 0 0 0 8.0686 -1.3821 -2.2202 H 0 0 0 0 0 0 5.8128 -0.4541 -1.7762 H 0 0 0 0 0 0 8.8136 -4.8435 -1.8031 H 0 0 0 0 0 0 4.1253 2.1979 -0.8096 H 0 0 0 0 0 0 3.5185 3.2329 0.4868 H 0 0 0 0 0 0 4.3573 1.7274 0.8765 H 0 0 0 0 0 0 0.0589 -4.0796 -0.6889 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03980781 > -18.4032 > 7.99912e-05 > 1 > ZINC03980781-806 $$$$ ZINC03980782 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.4569 -0.6128 0.3285 C 0 0 0 0 0 0 -0.0878 0.0314 0.1503 C 0 0 0 0 0 0 -0.0169 1.3888 0.5221 C 0 0 0 0 0 0 1.1966 2.0820 0.4972 C 0 0 0 0 0 0 2.3719 1.4144 0.1236 C 0 0 0 0 0 0 2.3380 0.0486 -0.2657 C 0 0 0 0 0 0 1.0919 -0.6536 -0.3049 C 0 0 0 0 0 0 1.1599 -2.0070 -0.7826 C 0 0 0 0 0 0 2.4203 -2.5728 -1.0473 C 0 0 0 0 0 0 3.5776 -1.8097 -0.9262 C 0 0 0 0 0 0 3.5264 -0.5183 -0.5690 N 0 0 0 0 0 0 4.9224 -2.3629 -1.1949 C 0 0 0 0 0 0 5.1905 -3.7417 -1.0723 C 0 0 0 0 0 0 6.4800 -4.2200 -1.3428 C 0 0 0 0 0 0 7.5001 -3.4258 -1.7183 N 0 0 0 0 0 0 7.2512 -2.1086 -1.8373 C 0 0 0 0 0 0 5.9961 -1.5373 -1.5904 C 0 0 0 0 0 0 -0.0023 -2.9058 -1.0972 C 0 0 0 0 0 0 -0.9095 -2.4983 -1.8539 O 0 0 0 0 0 0 3.6854 2.1828 0.1467 C 0 0 0 0 0 0 -1.9828 -0.6732 -0.6241 H 0 0 0 0 0 0 -1.3824 -1.6086 0.7645 H 0 0 0 0 0 0 -2.0861 -0.0342 1.0034 H 0 0 0 0 0 0 -0.9084 1.9079 0.8438 H 0 0 0 0 0 0 1.2221 3.1207 0.7897 H 0 0 0 0 0 0 2.4458 -3.5993 -1.3845 H 0 0 0 0 0 0 4.4144 -4.4263 -0.7633 H 0 0 0 0 0 0 6.7018 -5.2729 -1.2507 H 0 0 0 0 0 0 8.0826 -1.4895 -2.1403 H 0 0 0 0 0 0 5.8450 -0.4738 -1.6999 H 0 0 0 0 0 0 4.1399 2.1754 -0.8444 H 0 0 0 0 0 0 3.5459 3.2199 0.4500 H 0 0 0 0 0 0 4.3809 1.7134 0.8431 H 0 0 0 0 0 0 0.0419 -4.0812 -0.6684 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03980782 > -71.6014 > 0.000135253 > 1 > ZINC03980782-807 $$$$ ZINC03983226 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0718 1.1865 -0.6129 C 0 0 0 0 0 0 0.3402 -0.1559 -0.5076 C 0 0 0 0 0 0 1.6126 -0.4763 0.0122 C 0 0 0 0 0 0 2.4676 0.5709 0.4327 C 0 0 0 0 0 0 2.0489 1.9129 0.3248 C 0 0 0 0 0 0 0.7769 2.2333 -0.1968 C 0 0 0 0 0 0 0.3285 3.6664 -0.3042 C 0 0 0 0 0 0 -0.8089 3.9035 -0.7701 O 0 0 0 0 0 0 1.9368 -1.8561 0.1099 N 0 0 0 0 0 0 3.1081 -2.4584 0.3697 C 0 0 0 0 0 0 4.1928 -1.8903 0.4742 O 0 0 0 0 0 0 2.9786 -3.9452 0.4359 C 0 0 0 0 0 0 1.9223 -4.5604 1.0678 C 0 0 0 0 0 0 2.0222 -6.2945 0.9778 S 0 0 0 0 0 0 3.5241 -6.1900 0.1050 C 0 0 0 0 0 0 3.9158 -4.8897 -0.1028 C 0 0 0 0 0 0 5.1799 -4.5600 -0.8581 C 0 0 0 0 0 0 6.0919 -5.7877 -1.0706 C 0 0 0 0 0 0 5.3000 -7.0581 -1.4358 C 0 0 0 0 0 0 4.2647 -7.4027 -0.3515 C 0 0 0 0 0 0 -1.0458 1.4323 -1.0120 H 0 0 0 0 0 0 -0.3376 -0.9296 -0.8339 H 0 0 0 0 0 0 3.4440 0.3778 0.8489 H 0 0 0 0 0 0 2.6983 2.7152 0.6457 H 0 0 0 0 0 0 1.1824 -2.4958 -0.0691 H 0 0 0 0 0 0 1.1002 -4.0991 1.5961 H 0 0 0 0 0 0 4.9138 -4.1407 -1.8288 H 0 0 0 0 0 0 5.7484 -3.7847 -0.3437 H 0 0 0 0 0 0 6.8454 -5.5668 -1.8269 H 0 0 0 0 0 0 6.6359 -5.9803 -0.1449 H 0 0 0 0 0 0 4.7830 -6.8843 -2.3805 H 0 0 0 0 0 0 5.9707 -7.9018 -1.6000 H 0 0 0 0 0 0 3.5672 -8.1535 -0.7237 H 0 0 0 0 0 0 4.7701 -7.8472 0.5064 H 0 0 0 0 0 0 1.1050 4.5699 0.0784 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03983226 > 7.13129 > 0.000127642 > 1 > ZINC03983226-808 $$$$ ZINC03983245 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.3785 1.3235 -0.5662 C 0 0 0 0 0 0 -1.1568 2.0195 -0.6482 C 0 0 0 0 0 0 0.0462 1.3803 -0.3006 C 0 0 0 0 0 0 0.0223 0.0222 0.1082 C 0 0 0 0 0 0 -1.2069 -0.6580 0.1963 C 0 0 0 0 0 0 -2.4262 -0.0239 -0.1394 C 0 0 0 0 0 0 -3.7153 -0.7451 -0.0416 C 0 0 0 0 0 0 -4.9176 -0.0903 0.2380 C 0 0 0 0 0 0 -6.1336 -0.8030 0.2994 C 0 0 0 0 0 0 -6.0806 -2.2171 0.0985 C 0 0 0 0 0 0 -7.2077 -3.0805 0.1770 C 0 0 0 0 0 0 -7.0826 -4.4652 -0.0326 C 0 0 0 0 0 0 -5.8258 -5.0165 -0.3215 C 0 0 0 0 0 0 -4.7009 -4.1776 -0.3903 C 0 0 0 0 0 0 -4.8087 -2.7874 -0.1796 C 0 0 0 0 0 0 -3.6701 -2.0733 -0.2503 N 0 0 0 0 0 0 -8.4635 -5.4938 0.0673 Cl 0 0 0 0 0 0 -7.3866 0.0025 0.5681 C 0 0 0 0 0 0 -8.5161 -0.4579 0.2991 O 0 0 0 0 0 0 1.1814 -0.6470 0.4327 O 0 0 0 0 0 0 2.3714 -0.0100 -0.0159 C 0 0 0 0 0 0 2.3100 1.4870 0.3243 C 0 0 0 0 0 0 1.2252 2.0873 -0.3735 O 0 0 0 0 0 0 -3.2925 1.8312 -0.8388 H 0 0 0 0 0 0 -1.1457 3.0499 -0.9704 H 0 0 0 0 0 0 -1.2184 -1.6876 0.5215 H 0 0 0 0 0 0 -4.9509 0.9756 0.4156 H 0 0 0 0 0 0 -8.1917 -2.7041 0.4046 H 0 0 0 0 0 0 -5.7287 -6.0790 -0.4832 H 0 0 0 0 0 0 -3.7293 -4.5909 -0.6042 H 0 0 0 0 0 0 3.2267 -0.4767 0.4726 H 0 0 0 0 0 0 2.4896 -0.1599 -1.0900 H 0 0 0 0 0 0 2.1882 1.6365 1.3981 H 0 0 0 0 0 0 3.2354 1.9824 0.0310 H 0 0 0 0 0 0 -7.2483 1.1599 1.0269 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03983245 > -36.988 > 8.89655e-05 > 1 > ZINC03983245-809 $$$$ ZINC03983500 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.4885 3.0102 -1.7876 C 0 0 0 0 0 0 1.3112 2.2787 -0.6769 C 0 0 0 0 0 0 -0.0097 1.6583 -0.2598 C 0 0 0 0 0 0 0.0018 0.1095 -0.2713 C 0 0 2 0 0 0 0.3589 -0.2357 -1.2392 H 0 0 0 0 0 0 -1.3742 -0.5124 -0.0012 C 0 0 1 0 0 0 -2.6554 0.0512 -0.5662 C 0 0 0 0 0 0 -3.5070 -0.9710 -0.5383 C 0 0 0 0 0 0 -2.7420 -2.1525 0.0374 C 0 0 1 0 0 0 -3.1172 -3.1327 -0.2575 H 0 0 0 0 0 0 -1.4364 -1.8660 -0.4495 O 0 0 0 0 0 0 -2.4253 -1.9770 1.5501 C 0 0 1 0 0 0 -1.9181 -2.8587 1.9411 H 0 0 0 0 0 0 -1.4716 -0.7542 1.4999 C 0 0 1 0 0 0 -1.8243 0.1351 2.0225 H 0 0 0 0 0 0 -0.0005 -0.9758 1.8174 C 0 0 0 0 0 0 0.4021 -1.5357 2.8402 O 0 0 0 0 0 0 0.7816 -0.4461 0.8510 N 0 0 0 0 0 0 2.2058 -0.4517 0.8972 C 0 0 0 0 0 0 2.8533 0.2319 1.9533 C 0 0 0 0 0 0 4.2581 0.2793 2.0238 C 0 0 0 0 0 0 5.0312 -0.3632 1.0399 C 0 0 0 0 0 0 4.3955 -1.0608 -0.0045 C 0 0 0 0 0 0 2.9894 -1.1153 -0.0808 C 0 0 0 0 0 0 2.2855 -2.0408 -1.3594 Cl 0 0 0 0 0 0 -3.6931 -1.7247 2.3804 C 0 0 0 0 0 0 -3.6687 -0.8188 3.2436 O 0 0 0 0 0 0 2.4555 3.4264 -2.0293 H 0 0 0 0 0 0 0.6740 3.2027 -2.4708 H 0 0 0 0 0 0 2.1535 2.1113 -0.0216 H 0 0 0 0 0 0 -0.7754 2.0212 -0.9447 H 0 0 0 0 0 0 -0.2830 2.0310 0.7284 H 0 0 0 0 0 0 -2.8390 1.0715 -0.8623 H 0 0 0 0 0 0 -4.5564 -0.9867 -0.7915 H 0 0 0 0 0 0 2.2654 0.7226 2.7166 H 0 0 0 0 0 0 4.7384 0.8037 2.8372 H 0 0 0 0 0 0 6.1095 -0.3341 1.0935 H 0 0 0 0 0 0 4.9873 -1.5717 -0.7491 H 0 0 0 0 0 0 -4.6774 -2.4601 2.1471 O 0 5 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03983500 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > 63.0198 > 6.2606e-05 > 1 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_26_9_14_13 > 14_R_16_6_12_15 > ZINC03983500-810 $$$$ ZINC03987250 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.1822 3.9378 0.8629 C 0 0 0 0 0 0 3.4865 3.4104 0.7938 C 0 0 0 0 0 0 3.7274 2.1796 0.1474 C 0 0 0 0 0 0 2.6395 1.4812 -0.4183 C 0 0 0 0 0 0 1.3252 1.9917 -0.3489 C 0 0 0 0 0 0 1.1057 3.2288 0.2942 C 0 0 0 0 0 0 0.1773 1.2234 -0.9464 C 0 0 0 0 0 0 0.4137 0.1298 -1.5083 O 0 0 0 0 0 0 5.0790 1.5971 0.0894 C 0 0 0 0 0 0 5.4257 0.7141 1.1335 C 0 0 0 0 0 0 6.6599 0.0463 1.1445 C 0 0 0 0 0 0 7.5587 0.2352 0.0847 C 0 0 0 0 0 0 7.2328 1.1082 -0.9736 C 0 0 0 0 0 0 6.0047 1.8281 -0.9723 C 0 0 0 0 0 0 5.6977 2.8367 -2.0497 C 0 0 0 0 0 0 5.0896 3.8879 -1.8598 O 0 0 0 0 0 0 6.3420 2.5103 -3.7257 S 0 0 0 0 0 0 7.4067 1.0756 -3.4431 C 0 0 0 0 0 0 8.1886 1.2146 -2.1410 C 0 0 0 0 0 0 2.0031 4.8840 1.3495 H 0 0 0 0 0 0 4.3103 3.9556 1.2281 H 0 0 0 0 0 0 2.8002 0.5317 -0.9088 H 0 0 0 0 0 0 0.0999 3.6216 0.3434 H 0 0 0 0 0 0 4.7162 0.5373 1.9298 H 0 0 0 0 0 0 6.8996 -0.6306 1.9512 H 0 0 0 0 0 0 8.4918 -0.3090 0.0831 H 0 0 0 0 0 0 6.7967 0.1710 -3.4295 H 0 0 0 0 0 0 8.0880 0.9894 -4.2891 H 0 0 0 0 0 0 8.7221 2.1652 -2.1000 H 0 0 0 0 0 0 8.9401 0.4265 -2.0828 H 0 0 0 0 0 0 -0.9771 1.6989 -0.8554 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03987250 > 26.4949 > 0.000107461 > 1 > ZINC03987250-811 $$$$ ZINC03987251 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.9852 0.3309 1.5412 C 0 0 0 0 0 0 0.8531 1.1669 1.6082 C 0 0 0 0 0 0 0.4168 1.8583 0.4573 C 0 0 0 0 0 0 1.1271 1.7122 -0.7527 C 0 0 0 0 0 0 2.2630 0.8776 -0.8309 C 0 0 0 0 0 0 2.6855 0.1872 0.3262 C 0 0 0 0 0 0 3.0098 0.7299 -2.1293 C 0 0 0 0 0 0 2.6018 1.3620 -3.1302 O 0 0 0 0 0 0 -0.7911 2.7751 0.4986 C 0 0 0 0 0 0 -1.5698 2.6134 1.6804 O 0 0 0 0 0 0 -2.7198 3.3601 1.8458 C 0 0 0 0 0 0 -3.1456 4.3043 0.8764 C 0 0 0 0 0 0 -4.3341 5.0304 1.0474 C 0 0 0 0 0 0 -5.1264 4.8145 2.1831 C 0 0 0 0 0 0 -4.7252 3.8811 3.1599 C 0 0 0 0 0 0 -3.5085 3.1558 3.0170 C 0 0 0 0 0 0 -3.0262 2.2091 4.0894 C 0 0 0 0 0 0 -1.8435 1.9649 4.3222 O 0 0 0 0 0 0 -4.2790 1.3868 5.1331 S 0 0 0 0 0 0 -5.8138 2.1453 4.5537 C 0 0 0 0 0 0 -5.6400 3.6429 4.3405 C 0 0 0 0 0 0 2.3195 -0.2003 2.4192 H 0 0 0 0 0 0 0.3223 1.2753 2.5432 H 0 0 0 0 0 0 0.8104 2.2391 -1.6415 H 0 0 0 0 0 0 3.5554 -0.4514 0.2650 H 0 0 0 0 0 0 -0.4308 3.8022 0.4249 H 0 0 0 0 0 0 -1.4019 2.5627 -0.3804 H 0 0 0 0 0 0 -2.5751 4.4930 -0.0199 H 0 0 0 0 0 0 -4.6411 5.7445 0.2972 H 0 0 0 0 0 0 -6.0480 5.3676 2.2940 H 0 0 0 0 0 0 -6.1323 1.6601 3.6300 H 0 0 0 0 0 0 -6.5862 1.9550 5.2985 H 0 0 0 0 0 0 -5.2288 4.1224 5.2301 H 0 0 0 0 0 0 -6.6139 4.0987 4.1583 H 0 0 0 0 0 0 4.0124 -0.0183 -2.1658 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03987251 > 32.8116 > 0.000162934 > 1 > ZINC03987251-812 $$$$ ZINC03987779 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.4471 6.7070 0.0872 C 0 0 0 0 0 0 1.2925 5.5869 0.3408 C 0 0 0 0 0 0 0.7700 4.4041 -0.1163 C 0 0 0 0 0 0 -0.7826 4.6510 -0.8795 S 0 0 0 0 0 0 -0.7084 6.3626 -0.5639 C 0 0 0 0 0 0 1.3913 3.1166 -0.0109 C 0 0 0 0 0 0 0.9337 1.8636 0.1981 C 0 0 0 0 0 0 -0.4397 1.4188 0.5237 C 0 0 0 0 0 0 -1.4592 2.0850 0.7037 O 0 0 0 0 0 0 -0.3056 -0.0260 0.6380 C 0 0 0 0 0 0 -1.2613 -1.0154 0.9196 C 0 0 0 0 0 0 -0.8239 -2.3588 0.9694 C 0 0 0 0 0 0 0.5435 -2.6931 0.7418 C 0 0 0 0 0 0 1.4751 -1.6665 0.4625 C 0 0 0 0 0 0 1.0305 -0.3345 0.4151 C 0 0 0 0 0 0 1.7813 0.7824 0.1636 O 0 0 0 0 0 0 1.0407 -3.9757 0.7746 O 0 0 0 0 0 0 0.1391 -5.0470 1.0571 C 0 0 0 0 0 0 0.8382 -6.4123 1.0634 C 0 0 0 0 0 0 2.0703 -6.4607 0.8482 O 0 0 0 0 0 0 0.7130 7.7097 0.3893 H 0 0 0 0 0 0 2.2416 5.6860 0.8473 H 0 0 0 0 0 0 -1.5238 6.9990 -0.8747 H 0 0 0 0 0 0 2.4509 3.1593 -0.2123 H 0 0 0 0 0 0 -2.2951 -0.7544 1.0922 H 0 0 0 0 0 0 -1.5549 -3.1234 1.1851 H 0 0 0 0 0 0 2.5124 -1.9135 0.2900 H 0 0 0 0 0 0 -0.3208 -4.9052 2.0356 H 0 0 0 0 0 0 -0.6518 -5.0819 0.3073 H 0 0 0 0 0 0 0.1086 -7.4035 1.2898 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03987779 > 48.2103 > 0.000106791 > 1 > ZINC03987779-813 $$$$ ZINC03990656 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2315 -2.6731 -0.0006 C 0 0 0 0 0 0 -1.5023 -0.8803 0.0112 S 0 0 0 0 0 0 0.0733 -0.0732 0.0003 C 0 0 0 0 0 0 1.2771 -0.8075 -0.0149 C 0 0 0 0 0 0 2.5102 -0.1292 -0.0232 C 0 0 0 0 0 0 2.5452 1.2786 -0.0164 C 0 0 0 0 0 0 1.3450 2.0267 -0.0012 C 0 0 0 0 0 0 0.1142 1.3349 0.0070 C 0 0 0 0 0 0 1.3280 3.5009 0.0065 C 0 0 0 0 0 0 2.3990 4.3193 0.0010 C 0 0 0 0 0 0 2.3408 5.7902 0.0090 C 0 0 0 0 0 0 3.5424 6.5218 0.0020 C 0 0 0 0 0 0 3.4793 7.9300 0.0097 C 0 0 0 0 0 0 2.2233 8.5598 0.0241 C 0 0 0 0 0 0 1.0787 7.7415 0.0301 C 0 0 0 0 0 0 1.1302 6.3852 0.0228 N 0 0 0 0 0 0 2.1151 10.0547 0.0326 C 0 0 0 0 0 0 3.1708 10.7261 0.0265 O 0 0 0 0 0 0 -0.6689 -2.9819 0.8805 H 0 0 0 0 0 0 -2.1895 -3.1928 0.0058 H 0 0 0 0 0 0 -0.6859 -2.9727 -0.8955 H 0 0 0 0 0 0 1.2749 -1.8854 -0.0203 H 0 0 0 0 0 0 3.4336 -0.6891 -0.0348 H 0 0 0 0 0 0 3.5065 1.7686 -0.0231 H 0 0 0 0 0 0 -0.8138 1.8884 0.0187 H 0 0 0 0 0 0 0.3492 3.9609 0.0176 H 0 0 0 0 0 0 3.3923 3.9034 -0.0100 H 0 0 0 0 0 0 4.5014 6.0293 -0.0091 H 0 0 0 0 0 0 4.3856 8.5183 0.0045 H 0 0 0 0 0 0 0.0867 8.1694 0.0412 H 0 0 0 0 0 0 0.9806 10.5784 0.0453 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03990656 > -28.9995 > 0.000185102 > 1 > ZINC03990656-814 $$$$ ZINC03994813 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.3015 9.0946 -5.0032 C 0 0 0 0 0 0 0.9358 8.0832 -4.0611 C 0 0 0 0 0 0 1.8192 7.3177 -4.4473 O 0 0 0 0 0 0 0.2280 8.0374 -2.4019 S 0 0 0 0 0 0 1.7659 7.6901 -1.4796 C 0 0 2 0 0 0 2.2529 6.8385 -1.9538 H 0 0 0 0 0 0 1.4479 7.2969 -0.0203 C 0 0 0 0 0 0 0.7437 5.9535 0.1064 C 0 0 0 0 0 0 -0.6422 5.8994 0.3766 C 0 0 0 0 0 0 -1.2917 4.6557 0.4950 C 0 0 0 0 0 0 -0.5350 3.4832 0.3391 C 0 0 0 0 0 0 0.8627 3.4966 0.0644 C 0 0 0 0 0 0 1.4857 4.7605 -0.0476 C 0 0 0 0 0 0 1.2654 2.1013 -0.0282 C 0 0 0 0 0 0 2.4601 1.3859 -0.2727 C 0 0 0 0 0 0 2.4667 -0.0261 -0.2866 C 0 0 0 0 0 0 1.2783 -0.7520 -0.0563 C 0 0 0 0 0 0 0.0723 -0.0671 0.1896 C 0 0 0 0 0 0 0.0847 1.3373 0.1993 C 0 0 0 0 0 0 -0.9861 2.1804 0.4186 O 0 0 0 0 0 0 2.8245 8.8058 -1.4810 C 0 0 0 0 0 0 3.9210 8.5535 -0.9345 O 0 0 0 0 0 0 -0.7750 8.9400 -5.0581 H 0 0 0 0 0 0 0.4963 10.1009 -4.6319 H 0 0 0 0 0 0 0.7255 9.0053 -6.0027 H 0 0 0 0 0 0 0.8498 8.0814 0.4437 H 0 0 0 0 0 0 2.3651 7.2418 0.5688 H 0 0 0 0 0 0 -1.2064 6.8146 0.4830 H 0 0 0 0 0 0 -2.3503 4.6024 0.6971 H 0 0 0 0 0 0 2.5439 4.8163 -0.2601 H 0 0 0 0 0 0 3.3742 1.9332 -0.4522 H 0 0 0 0 0 0 3.3907 -0.5526 -0.4770 H 0 0 0 0 0 0 1.2928 -1.8318 -0.0699 H 0 0 0 0 0 0 -0.8470 -0.6047 0.3665 H 0 0 0 0 0 0 2.5175 9.9037 -1.9984 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03994813 > 5_R_4_21_7_6 > -7.35357 > 8.14748e-05 > 1 > 5_R_4_21_7_6 > 5_R_4_21_7_6 > ZINC03994813-815 $$$$ ZINC04001032 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.4169 -3.8047 0.1137 C 0 0 0 0 0 0 -1.3984 -2.3241 -0.2961 C 0 0 0 0 0 0 -2.1272 -1.4733 0.6401 N 0 0 0 0 0 0 -3.4551 -1.3967 0.8713 C 0 0 0 0 0 0 -3.7743 -0.5404 1.8484 N 0 0 0 0 0 0 -2.5899 0.0487 2.2277 N 0 0 0 0 0 0 -1.6526 -0.5090 1.4552 C 0 0 0 0 0 0 0.0521 -0.0867 1.5688 S 0 0 0 0 0 0 -0.0706 1.5182 0.7115 C 0 0 0 0 0 0 -0.6145 1.5613 -0.7183 C 0 0 0 0 0 0 -0.8758 0.4793 -1.2891 O 0 0 0 0 0 0 -4.4718 -2.1798 0.1807 C 0 0 0 0 0 0 -5.3367 -3.0144 0.9198 C 0 0 0 0 0 0 -6.3178 -3.7802 0.2597 C 0 0 0 0 0 0 -6.4371 -3.7085 -1.1421 C 0 0 0 0 0 0 -5.5821 -2.8684 -1.8821 C 0 0 0 0 0 0 -4.6028 -2.1021 -1.2221 C 0 0 0 0 0 0 -5.7407 -2.7852 -3.5977 Cl 0 0 0 0 0 0 -2.4306 -4.2040 0.1336 H 0 0 0 0 0 0 -0.8393 -4.4027 -0.5912 H 0 0 0 0 0 0 -0.9786 -3.9406 1.1026 H 0 0 0 0 0 0 -1.8177 -2.1867 -1.2918 H 0 0 0 0 0 0 -0.3682 -1.9774 -0.3727 H 0 0 0 0 0 0 -0.6982 2.1741 1.3139 H 0 0 0 0 0 0 0.9201 1.9687 0.6942 H 0 0 0 0 0 0 -5.2412 -3.0589 1.9957 H 0 0 0 0 0 0 -6.9781 -4.4180 0.8284 H 0 0 0 0 0 0 -7.1877 -4.2924 -1.6535 H 0 0 0 0 0 0 -3.9540 -1.4461 -1.7875 H 0 0 0 0 0 0 -0.7512 2.6925 -1.2279 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04001032 > -11.4526 > 0.000115054 > 1 > ZINC04001032-816 $$$$ ZINC04001102 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.7309 -3.0519 -5.2564 C 0 0 0 0 0 0 2.4844 -2.2535 -4.0272 C 0 0 0 0 0 0 1.7433 -2.7209 -2.9792 N 0 0 0 0 0 0 1.7902 -1.6682 -2.1640 C 0 0 0 0 0 0 2.5244 -0.6846 -2.6738 N 0 0 0 0 0 0 2.5698 0.2422 -2.2286 H 0 0 0 0 0 0 2.9863 -1.0291 -3.9009 N 0 0 0 0 0 0 1.0648 -1.6174 -0.5550 S 0 0 0 0 0 0 -0.1687 -0.3271 -0.6409 C 0 0 0 0 0 0 -1.4256 -0.6089 -0.2311 C 0 0 0 0 0 0 -2.6079 0.2727 -0.1050 C 0 0 0 0 0 0 -2.4549 1.5865 0.3900 C 0 0 0 0 0 0 -3.5616 2.4386 0.5505 C 0 0 0 0 0 0 -4.8496 1.9856 0.2195 C 0 0 0 0 0 0 -5.0286 0.6827 -0.2855 C 0 0 0 0 0 0 -3.9107 -0.1788 -0.4581 C 0 0 0 0 0 0 -4.1308 -1.4724 -0.9922 C 0 0 0 0 0 0 -5.4281 -1.9035 -1.3303 C 0 0 0 0 0 0 -6.5275 -1.0467 -1.1432 C 0 0 0 0 0 0 -6.3266 0.2454 -0.6241 C 0 0 0 0 0 0 0.4417 1.0249 -1.1783 C 0 0 0 0 0 0 1.6748 1.1946 -1.0190 O 0 0 0 0 0 0 2.2693 -4.0355 -5.1721 H 0 0 0 0 0 0 2.3090 -2.5411 -6.1214 H 0 0 0 0 0 0 3.8018 -3.1790 -5.4109 H 0 0 0 0 0 0 -1.5915 -1.6208 0.1008 H 0 0 0 0 0 0 -1.4702 1.9499 0.6451 H 0 0 0 0 0 0 -3.4119 3.4414 0.9207 H 0 0 0 0 0 0 -5.6933 2.6472 0.3427 H 0 0 0 0 0 0 -3.3054 -2.1459 -1.1651 H 0 0 0 0 0 0 -5.5734 -2.8918 -1.7403 H 0 0 0 0 0 0 -7.5216 -1.3760 -1.4062 H 0 0 0 0 0 0 -7.1719 0.9038 -0.4919 H 0 0 0 0 0 0 -0.3356 1.8048 -1.7608 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04001102 > -16.7989 > 0.000115807 > 1 > ZINC04001102-817 $$$$ ZINC04001171 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.1651 -1.7873 1.1180 C 0 0 0 0 0 0 5.6121 -1.8316 -0.3213 C 0 0 0 0 0 0 6.3889 -2.8485 -1.1730 C 0 0 0 0 0 0 4.0763 -2.0510 -0.4112 C 0 0 1 0 0 0 3.7586 -2.0669 -1.4549 H 0 0 0 0 0 0 3.5344 -3.3156 0.2807 C 0 0 0 0 0 0 3.0423 -3.1337 1.4250 O 0 0 0 0 0 0 3.3811 -1.0023 0.3032 N 0 0 0 0 0 0 2.2409 -0.5202 -0.1923 C 0 0 0 0 0 0 1.0040 -0.9242 0.3075 C 0 0 0 0 0 0 -0.1389 -0.3860 -0.2956 C 0 0 0 0 0 0 -0.0314 0.5181 -1.2881 N 0 0 0 0 0 0 1.1979 0.8306 -1.6782 C 0 0 0 0 0 0 2.3366 0.3695 -1.1889 N 0 0 0 0 0 0 -1.5104 -0.7715 0.1088 C 0 0 0 0 0 0 -1.7698 -2.0415 0.6760 C 0 0 0 0 0 0 -3.0704 -2.4116 1.0720 C 0 0 0 0 0 0 -4.1394 -1.5119 0.9065 C 0 0 0 0 0 0 -3.9031 -0.2447 0.3427 C 0 0 0 0 0 0 -2.5994 0.1180 -0.0512 C 0 0 0 0 0 0 6.0131 -2.7383 1.6299 H 0 0 0 0 0 0 7.2328 -1.5722 1.1241 H 0 0 0 0 0 0 5.6718 -1.0154 1.7086 H 0 0 0 0 0 0 5.8048 -0.8523 -0.7604 H 0 0 0 0 0 0 6.0309 -2.8457 -2.2026 H 0 0 0 0 0 0 7.4550 -2.6250 -1.1877 H 0 0 0 0 0 0 6.2620 -3.8611 -0.7873 H 0 0 0 0 0 0 3.1282 -1.6804 1.0596 H 0 0 0 0 0 0 0.9537 -1.6536 1.1039 H 0 0 0 0 0 0 1.2763 1.5522 -2.4779 H 0 0 0 0 0 0 -0.9611 -2.7487 0.7999 H 0 0 0 0 0 0 -3.2418 -3.3886 1.5002 H 0 0 0 0 0 0 -5.1369 -1.7949 1.2091 H 0 0 0 0 0 0 -4.7185 0.4509 0.2103 H 0 0 0 0 0 0 -2.4240 1.0925 -0.4833 H 0 0 0 0 0 0 3.5333 -4.3852 -0.3557 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04001171 > 4_S_8_6_2_5 > -157.401 > 9.31072e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC04001171-818 $$$$ ZINC04001173 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.4879 -0.6274 0.2643 C 0 0 0 0 0 0 4.6224 0.7661 0.1255 C 0 0 0 0 0 0 3.4741 1.5789 0.0424 C 0 0 0 0 0 0 2.1751 1.0204 0.0953 C 0 0 0 0 0 0 2.0615 -0.3826 0.2373 C 0 0 0 0 0 0 3.2049 -1.2019 0.3215 C 0 0 0 0 0 0 0.9704 1.8753 -0.0044 C 0 0 0 0 0 0 -0.2388 1.4156 -0.5420 C 0 0 0 0 0 0 -1.3192 2.3050 -0.5494 C 0 0 0 0 0 0 -1.1878 3.5514 -0.0746 N 0 0 0 0 0 0 -0.0013 3.8913 0.4000 C 0 0 0 0 0 0 1.0853 3.1347 0.4527 N 0 0 0 0 0 0 -2.5262 1.9500 -1.0443 N 0 0 0 0 0 0 -2.7231 0.8892 -2.0325 C 0 0 0 0 0 0 -3.3187 -0.3692 -1.3849 C 0 0 0 0 0 0 -4.6438 -0.0441 -0.6618 C 0 0 0 0 0 0 -4.4432 1.1482 0.3008 C 0 0 0 0 0 0 -3.7826 2.3464 -0.4051 C 0 0 0 0 0 0 -5.1946 -1.2727 0.0814 C 0 0 0 0 0 0 -5.9987 -1.0649 1.0158 O 0 0 0 0 0 0 5.3654 -1.2542 0.3300 H 0 0 0 0 0 0 5.6042 1.2146 0.0839 H 0 0 0 0 0 0 3.5845 2.6485 -0.0635 H 0 0 0 0 0 0 1.0840 -0.8395 0.2958 H 0 0 0 0 0 0 3.0929 -2.2708 0.4334 H 0 0 0 0 0 0 -0.3457 0.4068 -0.9054 H 0 0 0 0 0 0 0.0970 4.8994 0.7744 H 0 0 0 0 0 0 -3.4027 1.2565 -2.8020 H 0 0 0 0 0 0 -1.7928 0.6517 -2.5480 H 0 0 0 0 0 0 -2.6107 -0.7989 -0.6749 H 0 0 0 0 0 0 -3.4898 -1.1329 -2.1447 H 0 0 0 0 0 0 -5.3910 0.2294 -1.4056 H 0 0 0 0 0 0 -3.8296 0.8323 1.1457 H 0 0 0 0 0 0 -5.4030 1.4505 0.7218 H 0 0 0 0 0 0 -3.6247 3.1484 0.3166 H 0 0 0 0 0 0 -4.4538 2.7467 -1.1649 H 0 0 0 0 0 0 -4.8228 -2.4022 -0.3070 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC04001173 > -119.468 > 7.09537e-05 > 1 > ZINC04001173-819 $$$$ ZINC04001236 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.0400 4.5125 3.0410 C 0 0 0 0 0 0 -6.8782 5.5121 2.0438 C 0 0 0 0 0 0 -5.9139 5.3618 1.0171 C 0 0 0 0 0 0 -5.1406 4.1890 1.0370 C 0 0 0 0 0 0 -5.2971 3.2259 1.9969 C 0 0 0 0 0 0 -6.2407 3.3431 3.0309 C 0 0 0 0 0 0 -4.3132 2.1515 1.7117 C 0 0 0 0 0 0 -4.1229 1.1800 2.4476 O 0 0 0 0 0 0 -3.6402 2.5276 0.5896 N 0 0 0 0 0 0 -4.0596 3.7351 0.1272 C 0 0 0 0 0 0 -3.6373 4.4004 -0.8233 O 0 0 0 0 0 0 -2.5562 1.7202 -0.0119 C 0 0 1 0 0 0 -2.3507 0.8806 0.6546 H 0 0 0 0 0 0 -2.9845 1.0339 -1.3501 C 0 0 0 0 0 0 -4.2397 0.1646 -1.2424 C 0 0 0 0 0 0 -5.3142 0.7479 -0.9762 O 0 0 0 0 0 0 -1.2259 2.4927 -0.1268 C 0 0 0 0 0 0 -0.8285 3.0743 -1.3557 C 0 0 0 0 0 0 0.3826 3.7831 -1.4664 C 0 0 0 0 0 0 1.2187 3.9260 -0.3457 C 0 0 0 0 0 0 0.8335 3.3642 0.8845 C 0 0 0 0 0 0 -0.3790 2.6558 1.0011 C 0 0 0 0 0 0 -0.7904 2.0184 2.5538 Cl 0 0 0 0 0 0 -7.7841 4.6412 3.8132 H 0 0 0 0 0 0 -7.5007 6.3945 2.0650 H 0 0 0 0 0 0 -5.7742 6.1045 0.2448 H 0 0 0 0 0 0 -6.3460 2.5651 3.7737 H 0 0 0 0 0 0 -3.2063 1.7710 -2.1196 H 0 0 0 0 0 0 -2.1721 0.4135 -1.7288 H 0 0 0 0 0 0 -1.4565 2.9984 -2.2296 H 0 0 0 0 0 0 0.6624 4.2195 -2.4141 H 0 0 0 0 0 0 2.1479 4.4696 -0.4274 H 0 0 0 0 0 0 1.4678 3.4774 1.7506 H 0 0 0 0 0 0 -4.1034 -1.0578 -1.4545 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 M CHG 1 34 -1 M END > ZINC04001236 > 12_S_9_17_14_13 > 24.3334 > 8.83056e-05 > 1 > 12_S_9_17_14_13 > 12_S_9_17_14_13 > ZINC04001236-820 $$$$ ZINC04001262 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.1114 -3.4112 5.3151 C 0 0 0 0 0 0 -1.7608 -3.5871 3.9600 C 0 0 0 0 0 0 -1.8756 -2.4751 3.1094 C 0 0 0 0 0 0 -2.3171 -1.2357 3.5544 C 0 0 0 0 0 0 -2.7315 -1.0544 4.8978 C 0 0 0 0 0 0 -2.5917 -2.1603 5.7731 C 0 0 0 0 0 0 -3.3479 0.2117 5.4216 C 0 0 0 0 0 0 -4.1717 0.8247 4.7101 O 0 0 0 0 0 0 -2.2175 -0.2570 2.4285 C 0 0 0 0 0 0 -2.3451 0.9654 2.4593 O 0 0 0 0 0 0 -1.8420 -0.9729 1.3439 N 0 0 0 0 0 0 -1.5672 -2.3841 1.6428 C 0 0 0 0 0 0 -1.4798 -0.4323 0.0362 C 0 0 0 0 0 0 -0.0939 0.1370 -0.0135 C 0 0 0 0 0 0 0.4125 1.1980 0.6948 C 0 0 0 0 0 0 1.7840 1.4600 0.4108 C 0 0 0 0 0 0 2.3082 0.5959 -0.5142 C 0 0 0 0 0 0 1.1227 -0.5610 -1.0524 S 0 0 0 0 0 0 -2.0310 -4.2346 6.0082 H 0 0 0 0 0 0 -1.4081 -4.5397 3.5950 H 0 0 0 0 0 0 -2.8869 -2.0344 6.8054 H 0 0 0 0 0 0 -2.2167 -3.0432 1.0669 H 0 0 0 0 0 0 -0.5228 -2.6304 1.4492 H 0 0 0 0 0 0 -2.1979 0.3462 -0.2270 H 0 0 0 0 0 0 -1.5949 -1.2120 -0.7166 H 0 0 0 0 0 0 -0.1498 1.7886 1.4063 H 0 0 0 0 0 0 2.3242 2.2614 0.8942 H 0 0 0 0 0 0 3.3131 0.5646 -0.9071 H 0 0 0 0 0 0 -3.0907 0.5412 6.6017 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04001262 > 13.8271 > 0.000150261 > 1 > ZINC04001262-821 $$$$ ZINC04003708 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3119 -2.0571 3.1159 C 0 0 0 0 0 0 2.2140 -1.2384 3.5176 C 0 0 0 0 0 0 1.4218 -0.8414 2.4713 C 0 0 0 0 0 0 2.0339 -1.4599 0.9508 S 0 0 0 0 0 0 3.3499 -2.2686 1.7618 C 0 0 0 0 0 0 0.2130 0.0129 2.4709 C 0 0 0 0 0 0 -0.0538 0.6928 3.4620 O 0 0 0 0 0 0 -0.5545 -0.0252 1.3769 N 0 0 0 0 0 0 -1.7275 0.7336 1.2667 N 0 0 0 0 0 0 -2.1449 1.1041 0.0546 C 0 0 0 0 0 0 -1.4118 1.0219 -0.9375 O 0 0 0 0 0 0 -3.5762 1.6811 -0.0409 C 0 0 1 0 0 0 -3.7178 2.2697 0.8671 H 0 0 0 0 0 0 -3.7533 2.6548 -1.2373 C 0 0 0 0 0 0 -4.0563 1.9460 -2.5488 C 0 0 0 0 0 0 -4.4559 0.6647 -2.6235 C 0 0 0 0 0 0 -4.6533 -0.2227 -1.4063 C 0 0 0 0 0 0 -4.6851 0.5856 -0.0841 C 0 0 1 0 0 0 -5.6446 1.0996 -0.0380 H 0 0 0 0 0 0 -4.6821 -0.3415 1.1499 C 0 0 0 0 0 0 -4.2151 0.1226 2.2154 O 0 0 0 0 0 0 4.0221 -2.4535 3.8270 H 0 0 0 0 0 0 2.0289 -0.9647 4.5464 H 0 0 0 0 0 0 4.0618 -2.8441 1.1886 H 0 0 0 0 0 0 -0.3717 -0.5267 0.5206 H 0 0 0 0 0 0 -2.4109 0.5568 2.0131 H 0 0 0 0 0 0 -4.5668 3.3498 -1.0308 H 0 0 0 0 0 0 -2.8551 3.2602 -1.3657 H 0 0 0 0 0 0 -3.9413 2.5259 -3.4518 H 0 0 0 0 0 0 -4.6366 0.2097 -3.5855 H 0 0 0 0 0 0 -3.8534 -0.9640 -1.3809 H 0 0 0 0 0 0 -5.5859 -0.7774 -1.5148 H 0 0 0 0 0 0 -5.1278 -1.4996 1.0127 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04003708 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -29.7637 > 9.4245e-05 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC04003708-822 $$$$ ZINC04003709 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6879 -5.7391 4.8954 C 0 0 0 0 0 0 3.8058 -5.2930 3.5447 C 0 0 0 0 0 0 3.6866 -3.9338 3.4098 C 0 0 0 0 0 0 3.4445 -3.1674 4.9665 S 0 0 0 0 0 0 3.4884 -4.7103 5.7795 C 0 0 0 0 0 0 3.7628 -3.0934 2.1937 C 0 0 0 0 0 0 4.2238 -3.5650 1.1538 O 0 0 0 0 0 0 3.2889 -1.8469 2.2884 N 0 0 0 0 0 0 3.2860 -0.9697 1.1952 N 0 0 0 0 0 0 3.3359 0.3437 1.4265 C 0 0 0 0 0 0 3.6391 0.7994 2.5347 O 0 0 0 0 0 0 3.0322 1.2748 0.2330 C 0 0 2 0 0 0 3.4246 0.7778 -0.6560 H 0 0 0 0 0 0 3.7790 2.6280 0.3718 C 0 0 0 0 0 0 3.3523 3.6474 -0.6690 C 0 0 0 0 0 0 2.2344 3.5290 -1.4038 C 0 0 0 0 0 0 1.2744 2.3594 -1.2818 C 0 0 0 0 0 0 1.5116 1.5128 -0.0091 C 0 0 1 0 0 0 1.1167 2.0558 0.8504 H 0 0 0 0 0 0 0.6952 0.2144 -0.1323 C 0 0 0 0 0 0 1.2667 -0.7843 -0.6284 O 0 0 0 0 0 0 3.7533 -6.7839 5.1622 H 0 0 0 0 0 0 3.9692 -5.9653 2.7147 H 0 0 0 0 0 0 3.3642 -4.7564 6.8514 H 0 0 0 0 0 0 2.9264 -1.3923 3.1133 H 0 0 0 0 0 0 2.7422 -1.3153 0.3956 H 0 0 0 0 0 0 3.6024 3.0705 1.3530 H 0 0 0 0 0 0 4.8532 2.4617 0.2885 H 0 0 0 0 0 0 3.9878 4.5114 -0.7918 H 0 0 0 0 0 0 1.9863 4.2819 -2.1369 H 0 0 0 0 0 0 1.3750 1.7393 -2.1742 H 0 0 0 0 0 0 0.2497 2.7329 -1.2762 H 0 0 0 0 0 0 -0.4836 0.2449 0.2738 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04003709 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -29.931 > 0.000117001 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC04003709-823 $$$$ ZINC04003710 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.8105 -6.4668 -2.0568 C 0 0 0 0 0 0 2.3540 -5.1470 -2.0627 C 0 0 0 0 0 0 1.4189 -4.1740 -1.8205 C 0 0 0 0 0 0 -0.1718 -4.8737 -1.5984 S 0 0 0 0 0 0 0.4605 -6.4847 -1.8182 C 0 0 0 0 0 0 1.5775 -2.7036 -1.7585 C 0 0 0 0 0 0 2.6009 -2.1810 -2.2013 O 0 0 0 0 0 0 0.5877 -2.0113 -1.1855 N 0 0 0 0 0 0 0.6405 -0.6175 -1.0483 N 0 0 0 0 0 0 -0.5046 0.0660 -0.9981 C 0 0 0 0 0 0 -1.5831 -0.4444 -1.3207 O 0 0 0 0 0 0 -0.4181 1.5414 -0.5517 C 0 0 1 0 0 0 0.5277 1.9271 -0.9364 H 0 0 0 0 0 0 -1.5532 2.3880 -1.1863 C 0 0 0 0 0 0 -1.6298 3.7937 -0.6181 C 0 0 0 0 0 0 -1.0266 4.1626 0.5237 C 0 0 0 0 0 0 -0.1945 3.2178 1.3720 C 0 0 0 0 0 0 -0.3948 1.7312 0.9946 C 0 0 2 0 0 0 -1.3560 1.3974 1.3875 H 0 0 0 0 0 0 0.6908 0.9016 1.7023 C 0 0 0 0 0 0 1.7532 0.6824 1.0752 O 0 0 0 0 0 0 2.4234 -7.3403 -2.2258 H 0 0 0 0 0 0 3.4003 -4.9419 -2.2379 H 0 0 0 0 0 0 -0.2026 -7.3350 -1.7566 H 0 0 0 0 0 0 -0.2850 -2.3734 -0.8307 H 0 0 0 0 0 0 1.4408 -0.2916 -0.4937 H 0 0 0 0 0 0 -1.4047 2.4469 -2.2647 H 0 0 0 0 0 0 -2.5246 1.9183 -1.0259 H 0 0 0 0 0 0 -2.2208 4.5090 -1.1698 H 0 0 0 0 0 0 -1.1083 5.1804 0.8747 H 0 0 0 0 0 0 -0.4503 3.3568 2.4231 H 0 0 0 0 0 0 0.8551 3.4979 1.2671 H 0 0 0 0 0 0 0.4365 0.5009 2.8557 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04003710 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > -29.931 > 0.000122888 > 1 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > ZINC04003710-824 $$$$ ZINC04015375 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.4881 2.4774 0.5442 C 0 0 0 0 0 0 3.0137 2.4703 0.3083 C 0 0 0 0 0 0 2.3138 1.3397 0.2756 N 0 0 0 0 0 0 1.0236 1.7916 0.0519 C 0 0 0 0 0 0 -0.1848 1.0855 -0.0811 C 0 0 0 0 0 0 -1.4020 1.7665 -0.3089 C 0 0 0 0 0 0 -1.4069 3.1777 -0.4037 C 0 0 0 0 0 0 -0.2096 3.9124 -0.2754 C 0 0 0 0 0 0 0.9918 3.2144 -0.0511 C 0 0 0 0 0 0 2.3146 3.6143 0.1166 N 0 0 0 0 0 0 2.8190 4.9780 0.0873 C 0 0 0 0 0 0 3.2200 5.4671 1.4695 C 0 0 0 0 0 0 2.3076 5.3880 2.5434 C 0 0 0 0 0 0 2.6804 5.8368 3.8249 C 0 0 0 0 0 0 3.9659 6.3706 4.0383 C 0 0 0 0 0 0 4.8785 6.4552 2.9689 C 0 0 0 0 0 0 4.5063 6.0051 1.6869 C 0 0 0 0 0 0 -2.6816 0.9875 -0.4485 C 0 0 0 0 0 0 -2.6304 -0.2594 -0.3591 O 0 0 0 0 0 0 4.7123 2.9710 1.4896 H 0 0 0 0 0 0 4.8666 1.4561 0.5916 H 0 0 0 0 0 0 5.0003 2.9979 -0.2640 H 0 0 0 0 0 0 -0.2116 0.0085 -0.0119 H 0 0 0 0 0 0 -2.3556 3.6698 -0.5770 H 0 0 0 0 0 0 -0.2290 4.9865 -0.3473 H 0 0 0 0 0 0 3.6614 5.0245 -0.6033 H 0 0 0 0 0 0 2.0510 5.6388 -0.3147 H 0 0 0 0 0 0 1.3207 4.9735 2.3872 H 0 0 0 0 0 0 1.9779 5.7669 4.6428 H 0 0 0 0 0 0 4.2506 6.7131 5.0223 H 0 0 0 0 0 0 5.8645 6.8645 3.1324 H 0 0 0 0 0 0 5.2129 6.0728 0.8727 H 0 0 0 0 0 0 -3.7448 1.6156 -0.6489 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04015375 > -10.1117 > 7.71455e-05 > 1 > ZINC04015375-825 $$$$ ZINC04015375 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5923 2.4773 0.5436 C 0 0 0 0 0 0 3.1193 2.4844 0.3039 C 0 0 0 0 0 0 0.9890 1.7969 0.0273 C 0 0 0 0 0 0 -0.1758 1.0568 -0.0964 C 0 0 0 0 0 0 -1.3674 1.7743 -0.3153 C 0 0 0 0 0 0 -1.3677 3.1815 -0.4015 C 0 0 0 0 0 0 -0.1765 3.9320 -0.2753 C 0 0 0 0 0 0 0.9975 3.2074 -0.0633 C 0 0 0 0 0 0 2.3370 3.5832 0.1068 N 0 0 0 0 0 0 2.7187 5.0045 0.0762 C 0 0 0 0 0 0 3.1590 5.4732 1.4503 C 0 0 0 0 0 0 2.2745 5.3866 2.5467 C 0 0 0 0 0 0 2.6868 5.8111 3.8246 C 0 0 0 0 0 0 3.9840 6.3257 4.0113 C 0 0 0 0 0 0 4.8686 6.4166 2.9195 C 0 0 0 0 0 0 4.4573 5.9917 1.6411 C 0 0 0 0 0 0 -2.6489 1.0177 -0.4549 C 0 0 0 0 0 0 -2.5911 -0.2270 -0.3701 O 0 0 0 0 0 0 4.8118 2.8971 1.5260 H 0 0 0 0 0 0 4.9910 1.4638 0.5017 H 0 0 0 0 0 0 5.1004 3.0799 -0.2094 H 0 0 0 0 0 0 -0.2464 -0.0220 -0.0371 H 0 0 0 0 0 0 -2.3277 3.6595 -0.5683 H 0 0 0 0 0 0 -0.2087 5.0078 -0.3400 H 0 0 0 0 0 0 3.5289 5.1153 -0.6460 H 0 0 0 0 0 0 1.8982 5.6246 -0.2810 H 0 0 0 0 0 0 1.2779 4.9915 2.4132 H 0 0 0 0 0 0 2.0069 5.7440 4.6620 H 0 0 0 0 0 0 4.2988 6.6543 4.9916 H 0 0 0 0 0 0 5.8622 6.8164 3.0634 H 0 0 0 0 0 0 5.1439 6.0695 0.8106 H 0 0 0 0 0 0 -3.6937 1.6707 -0.6471 O 0 5 0 0 0 0 2.3049 1.3950 0.2520 N 0 3 0 0 0 0 2.6190 0.4421 0.3721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 33 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC04015375 > -46.346 > 0.000121534 > 1 > ZINC04015375-826 $$$$ ZINC04017442 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.6500 7.2065 1.4701 C 0 0 0 0 0 0 -4.1618 6.8054 1.3982 C 0 0 0 0 0 0 -3.7371 6.2907 2.7914 C 0 0 0 0 0 0 -3.8794 5.7723 0.2495 C 0 0 1 0 0 0 -4.7228 5.0833 0.2705 H 0 0 0 0 0 0 -3.9378 6.3182 -1.1963 C 0 0 0 0 0 0 -3.4640 5.5689 -2.0814 O 0 0 0 0 0 0 -2.5757 5.0536 0.3881 N 0 0 0 0 0 0 -2.6180 3.6965 0.4656 C 0 0 0 0 0 0 -3.6526 3.0442 0.6557 O 0 0 0 0 0 0 -1.3248 2.9209 0.3793 C 0 0 0 0 0 0 -1.3186 1.5056 0.4023 C 0 0 0 0 0 0 -0.1263 0.7680 0.3262 C 0 0 0 0 0 0 1.0990 1.4421 0.2245 C 0 0 0 0 0 0 1.1449 2.8492 0.1970 C 0 0 0 0 0 0 -0.0767 3.5750 0.2757 C 0 0 0 0 0 0 -0.1049 4.9874 0.2533 C 0 0 0 0 0 0 1.1345 5.6622 0.1452 C 0 0 0 0 0 0 2.3523 4.9679 0.0650 C 0 0 0 0 0 0 2.3525 3.5659 0.0924 C 0 0 0 0 0 0 -1.4036 5.7532 0.3453 C 0 0 0 0 0 0 -1.3236 6.9828 0.4291 O 0 0 0 0 0 0 -5.9939 7.6438 0.5327 H 0 0 0 0 0 0 -6.2840 6.3453 1.6800 H 0 0 0 0 0 0 -5.8223 7.9505 2.2470 H 0 0 0 0 0 0 -3.6035 7.7190 1.1884 H 0 0 0 0 0 0 -2.6595 6.1548 2.8675 H 0 0 0 0 0 0 -4.0170 6.9985 3.5714 H 0 0 0 0 0 0 -4.2143 5.3369 3.0181 H 0 0 0 0 0 0 -2.2580 0.9750 0.4742 H 0 0 0 0 0 0 -0.1555 -0.3115 0.3415 H 0 0 0 0 0 0 2.0141 0.8724 0.1623 H 0 0 0 0 0 0 1.1448 6.7432 0.1166 H 0 0 0 0 0 0 3.2807 5.5128 -0.0218 H 0 0 0 0 0 0 3.2903 3.0349 0.0273 H 0 0 0 0 0 0 -4.4199 7.4507 -1.4016 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 M CHG 1 36 -1 M END > ZINC04017442 > 4_S_8_6_2_5 > -9.28836 > 8.0077e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC04017442-827 $$$$ ZINC04019314 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.0317 0.0193 -0.5096 C 0 0 0 0 0 0 1.2640 -0.6672 -0.6076 C 0 0 0 0 0 0 2.4331 0.0467 -0.3092 C 0 0 0 0 0 0 2.3906 1.3719 0.0666 C 0 0 0 0 0 0 1.1773 2.0695 0.1690 C 0 0 0 0 0 0 -0.0333 1.3877 -0.1233 C 0 0 0 0 0 0 -1.3367 2.0812 -0.0197 C 0 0 0 0 0 0 -2.5150 1.4084 0.3138 C 0 0 0 0 0 0 -3.7437 2.0965 0.3915 C 0 0 0 0 0 0 -3.7382 3.4945 0.0976 C 0 0 0 0 0 0 -4.9000 4.3140 0.0873 C 0 0 0 0 0 0 -4.8214 5.6858 -0.2086 C 0 0 0 0 0 0 -3.5795 6.2660 -0.5047 C 0 0 0 0 0 0 -2.4244 5.4659 -0.5110 C 0 0 0 0 0 0 -2.4861 4.0873 -0.2198 C 0 0 0 0 0 0 -1.3283 3.4030 -0.2712 N 0 0 0 0 0 0 -6.4845 6.8309 -0.2175 Br 0 0 0 0 0 0 -4.9590 1.2855 0.7824 C 0 0 0 0 0 0 -5.9767 1.8412 1.2467 O 0 0 0 0 0 0 3.6517 1.8192 0.2968 O 0 0 0 0 0 0 4.4964 0.7242 0.0552 C 0 0 0 0 0 0 3.7207 -0.3818 -0.3284 O 0 0 0 0 0 0 -0.8808 -0.5106 -0.7428 H 0 0 0 0 0 0 1.3037 -1.7050 -0.9021 H 0 0 0 0 0 0 1.1642 3.1070 0.4675 H 0 0 0 0 0 0 -2.5182 0.3506 0.5377 H 0 0 0 0 0 0 -5.8770 3.9117 0.3011 H 0 0 0 0 0 0 -3.5207 7.3192 -0.7316 H 0 0 0 0 0 0 -1.4665 5.8991 -0.7464 H 0 0 0 0 0 0 5.1972 0.9733 -0.7421 H 0 0 0 0 0 0 5.0500 0.4842 0.9635 H 0 0 0 0 0 0 -4.8909 0.0406 0.6615 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04019314 > -32.9159 > 0.000121575 > 1 > ZINC04019314-828 $$$$ ZINC04025497 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1246 1.5808 0.4771 C 0 0 0 0 0 0 0.1749 1.0454 0.5729 C 0 0 0 0 0 0 1.2669 1.7042 -0.0328 C 0 0 0 0 0 0 1.0510 2.9112 -0.7222 C 0 0 0 0 0 0 -0.2463 3.4517 -0.8132 C 0 0 0 0 0 0 -1.3467 2.7866 -0.2219 C 0 0 0 0 0 0 -2.7625 3.3565 -0.3108 C 0 0 0 0 0 0 -3.1358 3.9855 -1.6413 C 0 0 0 0 0 0 -2.9731 3.4335 -2.7663 N 0 0 0 0 0 0 -3.2192 4.3321 -3.8940 C 0 0 1 0 0 0 -3.6925 3.7795 -4.7058 H 0 0 0 0 0 0 -4.1514 5.4777 -3.4396 C 0 0 0 0 0 0 -3.8935 5.5917 -1.6623 S 0 0 0 0 0 0 -1.9049 4.9221 -4.4543 C 0 0 0 0 0 0 -0.9505 5.1181 -3.6665 O 0 0 0 0 0 0 2.5815 1.1951 0.1055 N 0 0 0 0 0 0 3.8041 1.8209 0.3191 C 0 0 0 0 0 0 4.7345 0.8064 0.3566 C 0 0 0 0 0 0 4.1001 -0.4215 0.1585 N 0 0 0 0 0 0 2.8197 -0.1181 -0.0021 C 0 0 0 0 0 0 -1.9486 1.0612 0.9427 H 0 0 0 0 0 0 0.3378 0.1338 1.1254 H 0 0 0 0 0 0 1.8784 3.4197 -1.1924 H 0 0 0 0 0 0 -0.3878 4.3711 -1.3671 H 0 0 0 0 0 0 -3.4881 2.5714 -0.1000 H 0 0 0 0 0 0 -2.8754 4.1042 0.4739 H 0 0 0 0 0 0 -5.1907 5.2226 -3.6402 H 0 0 0 0 0 0 -3.9320 6.4263 -3.9326 H 0 0 0 0 0 0 3.9181 2.8913 0.4253 H 0 0 0 0 0 0 5.8033 0.8637 0.5041 H 0 0 0 0 0 0 2.0646 -0.8671 -0.1986 H 0 0 0 0 0 0 -1.9160 5.2335 -5.6640 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04025497 > 10_R_9_12_14_11 > 7.76062 > 9.0436e-05 > 1 > 10_R_9_12_14_11 > 10_R_9_12_14_11 > ZINC04025497-829 $$$$ ZINC04025497 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.2650 -1.7555 0.8575 C 0 0 0 0 0 0 -5.8893 -1.7579 2.1177 C 0 0 0 0 0 0 -6.8933 -0.8082 2.3953 C 0 0 0 0 0 0 -7.4049 0.0109 1.3698 C 0 0 0 0 0 0 -6.7869 0.0081 0.1083 C 0 0 0 0 0 0 -5.6422 -0.7909 -0.1014 C 0 0 0 0 0 0 -4.6153 -0.3285 -1.1222 C 0 0 0 0 0 0 -3.9054 0.8541 -0.4803 C 0 0 0 0 0 0 -3.2436 0.7600 0.5952 N 0 0 0 0 0 0 -3.1694 2.0130 1.3353 C 0 0 1 0 0 0 -2.2197 2.0784 1.8661 H 0 0 0 0 0 0 -3.2812 3.1883 0.3298 C 0 0 0 0 0 0 -4.1767 2.5027 -1.0786 S 0 0 0 0 0 0 -4.2947 2.0214 2.4061 C 0 0 0 0 0 0 -4.1029 1.4067 3.4796 O 0 0 0 0 0 0 -7.2660 -0.5602 3.7262 N 0 0 0 0 0 0 -7.0323 0.6244 4.3761 C 0 0 0 0 0 0 -7.4713 0.4768 5.6624 C 0 0 0 0 0 0 -7.8355 -1.4258 4.5724 C 0 0 0 0 0 0 -4.3678 -2.3407 0.7162 H 0 0 0 0 0 0 -5.4743 -2.3688 2.9049 H 0 0 0 0 0 0 -8.1555 0.7573 1.5837 H 0 0 0 0 0 0 -7.0572 0.7749 -0.6037 H 0 0 0 0 0 0 -3.8966 -1.1154 -1.3504 H 0 0 0 0 0 0 -5.0983 -0.0240 -2.0505 H 0 0 0 0 0 0 -3.7969 4.0566 0.7417 H 0 0 0 0 0 0 -2.2911 3.5048 0.0047 H 0 0 0 0 0 0 -6.5307 1.4554 3.8827 H 0 0 0 0 0 0 -7.4406 1.1718 6.4914 H 0 0 0 0 0 0 -8.1110 -2.4389 4.3349 H 0 0 0 0 0 0 -5.3845 2.5775 2.1383 O 0 5 0 0 0 0 -7.9688 -0.7979 5.7503 N 0 3 0 0 0 0 -8.3490 -1.2124 6.5924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 32 1 0 0 0 19 30 1 0 0 0 19 32 2 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC04025497 > 10_R_9_12_14_11 > -11.2208 > 5.6466e-05 > 1 > 10_R_9_12_14_11 > 10_R_9_12_14_11 > ZINC04025497-830 $$$$ ZINC04025636 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.6762 1.0048 0.2532 C 0 0 0 0 0 0 -1.1649 1.6796 1.5143 C 0 0 0 0 0 0 -2.4387 2.2941 1.5280 C 0 0 0 0 0 0 -2.9194 2.8721 2.6727 C 0 0 0 0 0 0 -2.1307 2.8730 3.7758 N 0 0 0 0 0 0 -2.2896 3.3720 5.0552 C 0 0 0 0 0 0 -1.1421 3.0741 5.7405 C 0 0 0 0 0 0 -0.2542 2.3966 4.9042 N 0 0 0 0 0 0 -0.8597 2.2736 3.7223 C 0 0 0 0 0 0 -0.3953 1.6937 2.6020 N 0 0 0 0 0 0 -0.7925 3.3756 7.1357 C 0 0 0 0 0 0 -1.7144 4.0447 7.9710 C 0 0 0 0 0 0 -1.3887 4.3388 9.3102 C 0 0 0 0 0 0 -0.1340 3.9654 9.8282 C 0 0 0 0 0 0 0.7928 3.2979 9.0051 C 0 0 0 0 0 0 0.4638 3.0053 7.6665 C 0 0 0 0 0 0 -4.1404 3.4916 2.7642 O 0 0 0 0 0 0 -5.2207 2.6058 3.0635 C 0 0 0 0 0 0 -5.7087 1.8171 1.8393 C 0 0 0 0 0 0 -5.5634 2.3328 0.7079 O 0 0 0 0 0 0 -1.4177 0.2868 -0.0981 H 0 0 0 0 0 0 0.2592 0.4737 0.4300 H 0 0 0 0 0 0 -0.5128 1.7446 -0.5299 H 0 0 0 0 0 0 -3.0872 2.2812 0.6516 H 0 0 0 0 0 0 -3.2085 3.8746 5.3065 H 0 0 0 0 0 0 -2.6797 4.3335 7.5836 H 0 0 0 0 0 0 -2.1038 4.8497 9.9380 H 0 0 0 0 0 0 0.1167 4.1892 10.8547 H 0 0 0 0 0 0 1.7567 3.0075 9.3963 H 0 0 0 0 0 0 1.1790 2.4918 7.0400 H 0 0 0 0 0 0 -4.9457 1.9142 3.8616 H 0 0 0 0 0 0 -6.0567 3.1971 3.4346 H 0 0 0 0 0 0 -6.2190 0.6981 2.0605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04025636 > -28.508 > 0.000113579 > 1 > ZINC04025636-831 $$$$ ZINC04025636 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.9179 1.0176 0.0329 C 0 0 0 0 0 0 -1.3136 1.7763 1.2807 C 0 0 0 0 0 0 -2.4989 2.5540 1.2898 C 0 0 0 0 0 0 -2.8685 3.1938 2.4469 C 0 0 0 0 0 0 -2.0331 3.0818 3.5281 N 0 0 0 0 0 0 -2.2156 3.6185 4.7830 C 0 0 0 0 0 0 -1.1496 3.1141 5.4999 C 0 0 0 0 0 0 -0.9515 2.3406 3.4719 C 0 0 0 0 0 0 -0.5401 1.7098 2.3681 N 0 0 0 0 0 0 -0.8271 3.2137 6.9201 C 0 0 0 0 0 0 -1.8744 3.2374 7.8645 C 0 0 0 0 0 0 -1.5887 3.3263 9.2407 C 0 0 0 0 0 0 -0.2525 3.3945 9.6796 C 0 0 0 0 0 0 0.7978 3.3727 8.7416 C 0 0 0 0 0 0 0.5120 3.2812 7.3646 C 0 0 0 0 0 0 -4.0343 3.9095 2.5831 O 0 0 0 0 0 0 -5.1930 3.0927 2.8062 C 0 0 0 0 0 0 -4.9988 2.1892 4.0289 C 0 0 0 0 0 0 -5.1650 2.7215 5.1448 O 0 0 0 0 0 0 -1.6576 0.2478 -0.1889 H 0 0 0 0 0 0 0.0495 0.5303 0.1598 H 0 0 0 0 0 0 -0.8506 1.6913 -0.8213 H 0 0 0 0 0 0 -3.1552 2.5975 0.4274 H 0 0 0 0 0 0 -3.1099 4.1643 5.0660 H 0 0 0 0 0 0 -2.9039 3.1719 7.5332 H 0 0 0 0 0 0 -2.3980 3.3378 9.9570 H 0 0 0 0 0 0 -0.0353 3.4629 10.7361 H 0 0 0 0 0 0 1.8222 3.4292 9.0809 H 0 0 0 0 0 0 1.3266 3.2793 6.6564 H 0 0 0 0 0 0 -6.0578 3.7356 2.9702 H 0 0 0 0 0 0 -5.4083 2.4842 1.9270 H 0 0 0 0 0 0 -4.3970 1.1145 3.8131 O 0 5 0 0 0 0 -0.3446 2.3453 4.6497 N 0 3 0 0 0 0 0.4560 1.7914 4.9085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 10 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 33 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC04025636 > -84.1614 > 7.40559e-05 > 1 > ZINC04025636-832 $$$$ ZINC04028945 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 5.9762 -2.2779 2.5791 C 0 0 0 0 0 0 5.6515 -1.6301 1.2197 C 0 0 1 0 0 0 5.8766 -2.3582 0.4391 H 0 0 0 0 0 0 4.1432 -1.3281 1.1362 C 0 0 0 0 0 0 3.8234 -0.4005 -0.0373 C 0 0 1 0 0 0 4.0865 -0.8667 -0.9874 H 0 0 0 0 0 0 2.3937 0.0478 -0.0915 C 0 0 0 0 0 0 1.2354 -0.7299 -0.2605 C 0 0 0 0 0 0 -0.0031 -0.0560 -0.2952 C 0 0 0 0 0 0 -0.0559 1.3489 -0.1299 C 0 0 0 0 0 0 1.1188 2.1162 0.0701 C 0 0 0 0 0 0 2.3580 1.4275 0.0388 C 0 0 0 0 0 0 3.7607 1.9473 0.1022 C 0 0 0 0 0 0 4.1219 3.1204 0.0298 O 0 0 0 0 0 0 4.5740 0.8538 0.1090 N 0 0 0 0 0 0 5.9789 0.7958 0.3852 C 0 0 0 0 0 0 6.5317 -0.4102 0.9070 C 0 0 0 0 0 0 7.9272 -0.4937 1.1207 C 0 0 0 0 0 0 8.7667 0.6020 0.8553 C 0 0 0 0 0 0 8.2214 1.7967 0.3597 C 0 0 0 0 0 0 6.8390 1.8911 0.1199 C 0 0 0 0 0 0 10.4651 0.4735 1.1308 Cl 0 0 0 0 0 0 0.9828 3.5845 0.3549 C 0 0 0 0 0 0 1.6839 4.0925 1.2551 O 0 0 0 0 0 0 5.8637 -1.5587 3.3916 H 0 0 0 0 0 0 5.3048 -3.1123 2.7831 H 0 0 0 0 0 0 6.9898 -2.6735 2.6210 H 0 0 0 0 0 0 3.8252 -0.8295 2.0542 H 0 0 0 0 0 0 3.5665 -2.2510 1.0725 H 0 0 0 0 0 0 1.2893 -1.8022 -0.3710 H 0 0 0 0 0 0 -0.9199 -0.6093 -0.4315 H 0 0 0 0 0 0 -1.0073 1.8624 -0.1260 H 0 0 0 0 0 0 8.3755 -1.4021 1.4907 H 0 0 0 0 0 0 8.8620 2.6409 0.1531 H 0 0 0 0 0 0 6.4610 2.8188 -0.2840 H 0 0 0 0 0 0 0.0860 4.2148 -0.2496 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04028945 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 38.9024 > 0.000139096 > 1 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > 2_S_17_4_1_3 > 5_S_15_7_4_6 > ZINC04028945-833 $$$$ ZINC04041959 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1989 1.7213 0.0700 C 0 0 0 0 0 0 -0.0210 1.0156 0.1224 C 0 0 0 0 0 0 -1.2425 1.7191 0.1300 C 0 0 0 0 0 0 -1.2308 3.1296 0.0862 C 0 0 0 0 0 0 -0.0104 3.8552 0.0348 C 0 0 0 0 0 0 1.2016 3.1317 0.0265 C 0 0 0 0 0 0 -0.2222 5.2040 0.0004 N 0 0 0 0 0 0 -1.5632 5.2947 0.0497 C 0 0 0 0 0 0 -2.2263 4.0959 0.0703 N 0 0 0 0 0 0 -3.6553 3.8111 0.0512 C 0 0 0 0 0 0 -4.1946 3.7495 -1.3680 C 0 0 0 0 0 0 -4.8100 4.8823 -1.9387 C 0 0 0 0 0 0 -5.3055 4.8342 -3.2559 C 0 0 0 0 0 0 -5.1937 3.6494 -4.0074 C 0 0 0 0 0 0 -4.5812 2.5145 -3.4418 C 0 0 0 0 0 0 -4.0810 2.5642 -2.1256 C 0 0 0 0 0 0 -5.8070 3.5823 -5.6194 Cl 0 0 0 0 0 0 -2.4067 6.9184 0.0063 S 0 0 0 0 0 0 -2.6047 7.1383 -1.4354 O 0 0 0 0 0 0 -3.6433 6.7164 0.7789 O 0 0 0 0 0 0 2.1361 1.1830 0.0626 H 0 0 0 0 0 0 -0.0180 -0.0653 0.1558 H 0 0 0 0 0 0 -2.1786 1.1868 0.1708 H 0 0 0 0 0 0 2.1254 3.6871 -0.0142 H 0 0 0 0 0 0 -3.8217 2.8463 0.5289 H 0 0 0 0 0 0 -4.2183 4.5081 0.6632 H 0 0 0 0 0 0 -4.8820 5.8028 -1.3735 H 0 0 0 0 0 0 -5.7588 5.7140 -3.6872 H 0 0 0 0 0 0 -4.4898 1.6090 -4.0218 H 0 0 0 0 0 0 -3.6026 1.6941 -1.7036 H 0 0 0 0 0 0 -1.4360 7.8174 0.6518 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04041959 > 43.7749 > 0.000138225 > 1 > ZINC04041959-834 $$$$ ZINC04041959 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0750 1.9886 -0.4732 C 0 0 0 0 0 0 -0.1602 1.3285 -0.6529 C 0 0 0 0 0 0 -1.3888 2.0018 -0.4764 C 0 0 0 0 0 0 -1.3272 3.3461 -0.1209 C 0 0 0 0 0 0 -0.0824 4.0089 0.0570 C 0 0 0 0 0 0 1.1343 3.3530 -0.1112 C 0 0 0 0 0 0 -1.7073 5.4712 0.4326 C 0 0 0 0 0 0 -2.3177 4.2976 0.1247 N 0 0 0 0 0 0 -3.7472 3.9730 0.0441 C 0 0 0 0 0 0 -4.1676 3.6414 -1.3772 C 0 0 0 0 0 0 -3.9675 4.5855 -2.4066 C 0 0 0 0 0 0 -4.3445 4.2821 -3.7292 C 0 0 0 0 0 0 -4.9291 3.0365 -4.0265 C 0 0 0 0 0 0 -5.1449 2.0979 -2.9991 C 0 0 0 0 0 0 -4.7689 2.4001 -1.6753 C 0 0 0 0 0 0 -5.3825 2.6580 -5.6468 Cl 0 0 0 0 0 0 -2.3790 7.0848 0.8447 S 0 0 0 0 0 0 -3.0920 7.4160 -0.3948 O 0 0 0 0 0 0 -3.1855 6.7602 2.0273 O 0 0 0 0 0 0 1.9952 1.4357 -0.6200 H 0 0 0 0 0 0 -0.1685 0.2835 -0.9369 H 0 0 0 0 0 0 -2.3359 1.5042 -0.6259 H 0 0 0 0 0 0 2.0791 3.8607 0.0242 H 0 0 0 0 0 0 -3.9559 3.1518 0.7309 H 0 0 0 0 0 0 -4.3182 4.8359 0.3947 H 0 0 0 0 0 0 -3.5350 5.5517 -2.1800 H 0 0 0 0 0 0 -4.1924 5.0098 -4.5129 H 0 0 0 0 0 0 -5.6081 1.1499 -3.2300 H 0 0 0 0 0 0 -4.9550 1.6801 -0.8919 H 0 0 0 0 0 0 -1.0903 7.7643 1.0752 O 0 5 0 0 0 0 -0.3775 5.3205 0.4003 N 0 3 0 0 0 0 0.1362 6.1718 0.6274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 31 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC04041959 > -27.244 > 7.75345e-05 > 1 > ZINC04041959-835 $$$$ ZINC04051294 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.9337 -2.2869 -5.3014 C 0 0 0 0 0 0 -2.6137 -1.1776 -5.8667 C 0 0 0 0 0 0 -2.9642 -0.0645 -5.0669 C 0 0 0 0 0 0 -2.6133 -0.1050 -3.7066 C 0 0 0 0 0 0 -1.9560 -1.1847 -3.1581 C 0 0 0 0 0 0 -1.5940 -2.3022 -3.9283 C 0 0 0 0 0 0 -1.7294 -0.9043 -1.6971 C 0 0 0 0 0 0 -2.3545 0.4250 -1.4994 N 0 0 0 0 0 0 -2.8676 0.9132 -2.6582 C 0 0 0 0 0 0 -3.4669 1.9711 -2.8648 O 0 0 0 0 0 0 -2.5428 0.9345 -0.1207 C 0 0 1 0 0 0 -2.7243 0.0562 0.5013 H 0 0 0 0 0 0 -1.2627 1.6168 0.4482 C 0 0 0 0 0 0 -0.0861 0.6687 0.6756 C 0 0 0 0 0 0 -0.3414 -0.4869 1.0781 O 0 0 0 0 0 0 -3.7985 1.8006 0.0677 C 0 0 0 0 0 0 -3.7245 3.2138 0.1052 C 0 0 0 0 0 0 -4.8909 3.9872 0.2631 C 0 0 0 0 0 0 -6.1427 3.3572 0.3798 C 0 0 0 0 0 0 -6.2284 1.9545 0.3347 C 0 0 0 0 0 0 -5.0645 1.1789 0.1759 C 0 0 0 0 0 0 -5.1753 -0.1705 0.1194 F 0 0 0 0 0 0 -7.2646 4.1011 0.5329 F 0 0 0 0 0 0 -1.6690 -3.1281 -5.9245 H 0 0 0 0 0 0 -2.8649 -1.1805 -6.9170 H 0 0 0 0 0 0 -3.4818 0.7914 -5.4755 H 0 0 0 0 0 0 -1.0711 -3.1371 -3.4842 H 0 0 0 0 0 0 -0.6583 -0.8808 -1.4976 H 0 0 0 0 0 0 -2.1925 -1.6641 -1.0670 H 0 0 0 0 0 0 -1.4762 2.0528 1.4233 H 0 0 0 0 0 0 -0.9338 2.4271 -0.2018 H 0 0 0 0 0 0 -2.7757 3.7172 -0.0011 H 0 0 0 0 0 0 -4.8261 5.0645 0.2877 H 0 0 0 0 0 0 -7.1881 1.4694 0.4168 H 0 0 0 0 0 0 1.0521 1.1181 0.4313 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC04051294 > 11_S_8_16_13_12 > -2.88327 > 9.18584e-05 > 1 > 11_S_8_16_13_12 > 11_S_8_16_13_12 > ZINC04051294-836 $$$$ ZINC04070885 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.9806 -2.3476 1.6072 C 0 0 0 0 0 0 1.4826 -1.9080 0.3523 O 0 0 0 0 0 0 1.4992 -0.5553 0.0895 C 0 0 0 0 0 0 1.0069 -0.1402 -1.1628 C 0 0 0 0 0 0 0.9870 1.2234 -1.5156 C 0 0 0 0 0 0 1.4600 2.2070 -0.6183 C 0 0 0 0 0 0 1.9562 1.7918 0.6409 C 0 0 0 0 0 0 1.9757 0.4275 0.9914 C 0 0 0 0 0 0 1.4282 3.6460 -1.0226 C 0 0 0 0 0 0 1.0294 4.0121 -2.1324 O 0 0 0 0 0 0 1.9220 4.6601 0.0116 C 0 0 0 0 0 0 1.8416 6.3963 -0.5213 S 0 0 0 0 0 0 3.5357 6.9208 -0.5775 C 0 0 0 0 0 0 4.0098 7.2713 -1.8601 C 0 0 0 0 0 0 5.3182 7.7478 -2.0504 C 0 0 0 0 0 0 6.1707 7.8888 -0.9444 C 0 0 0 0 0 0 5.7090 7.5441 0.3394 C 0 0 0 0 0 0 4.4006 7.0465 0.5584 C 0 0 0 0 0 0 4.0360 6.7008 1.9891 C 0 0 0 0 0 0 3.1996 5.8074 2.2463 O 0 0 0 0 0 0 3.0316 -2.0840 1.7333 H 0 0 0 0 0 0 1.4017 -1.9320 2.4332 H 0 0 0 0 0 0 1.9039 -3.4331 1.6647 H 0 0 0 0 0 0 0.6409 -0.8778 -1.8613 H 0 0 0 0 0 0 0.6046 1.5150 -2.4838 H 0 0 0 0 0 0 2.3324 2.5076 1.3602 H 0 0 0 0 0 0 2.3649 0.1662 1.9633 H 0 0 0 0 0 0 1.3428 4.5586 0.9290 H 0 0 0 0 0 0 2.9567 4.4215 0.2552 H 0 0 0 0 0 0 3.3491 7.1766 -2.7089 H 0 0 0 0 0 0 5.6604 8.0118 -3.0394 H 0 0 0 0 0 0 7.1761 8.2612 -1.0715 H 0 0 0 0 0 0 6.3702 7.6554 1.1875 H 0 0 0 0 0 0 4.6591 7.2805 2.9080 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04070885 > 40.5538 > 0.000102769 > 1 > ZINC04070885-837 $$$$ ZINC04083384 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.5441 -2.2661 -3.3346 C 0 0 0 0 0 0 -4.0811 -2.7707 -1.9774 C 0 0 0 0 0 0 -5.0395 -3.2161 -1.0424 C 0 0 0 0 0 0 -4.6013 -3.6313 0.2282 C 0 0 0 0 0 0 -3.3086 -3.6572 0.5949 N 0 0 0 0 0 0 -2.4040 -3.1791 -0.2887 C 0 0 0 0 0 0 -2.7138 -2.7876 -1.6127 C 0 0 0 0 0 0 -1.6753 -2.3989 -2.5620 C 0 0 0 0 0 0 -0.8579 -2.1063 -3.3314 N 0 0 0 0 0 0 -0.7652 -3.1584 0.3687 S 0 0 0 0 0 0 -0.6587 -1.5071 1.1222 C 0 0 0 0 0 0 -0.1136 -0.4933 0.1178 C 0 0 0 0 0 0 1.2702 -0.5832 -0.1626 C 0 0 0 0 0 0 1.8966 0.3104 -1.0480 C 0 0 0 0 0 0 1.1405 1.3177 -1.6664 C 0 0 0 0 0 0 -0.2374 1.4161 -1.4024 C 0 0 0 0 0 0 -0.8955 0.5206 -0.5246 C 0 0 0 0 0 0 -2.3898 0.6994 -0.3440 C 0 0 0 0 0 0 -3.0847 -0.2152 0.1453 O 0 0 0 0 0 0 -5.5923 -4.0685 1.2823 C 0 0 0 0 0 0 -4.2462 -1.2238 -3.4610 H 0 0 0 0 0 0 -4.1032 -2.8546 -4.1390 H 0 0 0 0 0 0 -5.6284 -2.3151 -3.4291 H 0 0 0 0 0 0 -6.0927 -3.1917 -1.2757 H 0 0 0 0 0 0 0.0532 -1.5727 1.9436 H 0 0 0 0 0 0 -1.5950 -1.2323 1.6006 H 0 0 0 0 0 0 1.8583 -1.3571 0.3075 H 0 0 0 0 0 0 2.9523 0.2206 -1.2531 H 0 0 0 0 0 0 1.6065 2.0101 -2.3505 H 0 0 0 0 0 0 -0.8156 2.1862 -1.8931 H 0 0 0 0 0 0 -5.8911 -3.2072 1.8798 H 0 0 0 0 0 0 -6.4813 -4.5020 0.8258 H 0 0 0 0 0 0 -5.1490 -4.8108 1.9463 H 0 0 0 0 0 0 -2.9142 1.7682 -0.7303 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04083384 > -16.6686 > 0.000106125 > 1 > ZINC04083384-838 $$$$ ZINC04087186 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4726 1.8333 0.4630 C 0 0 0 0 0 0 0.1917 1.2675 0.2322 O 0 0 0 0 0 0 0.1076 -0.0449 -0.1852 C 0 0 0 0 0 0 1.2239 -0.9209 -0.1828 C 0 0 0 0 0 0 1.0879 -2.2615 -0.5878 C 0 0 0 0 0 0 -0.1630 -2.7480 -1.0010 C 0 0 0 0 0 0 -1.2782 -1.8938 -1.0075 C 0 0 0 0 0 0 -1.1557 -0.5453 -0.6007 C 0 0 0 0 0 0 -2.3703 0.3386 -0.6528 C 0 0 0 0 0 0 -2.3374 1.4164 -1.2431 O 0 0 0 0 0 0 -3.4326 -0.1736 -0.0076 N 0 0 0 0 0 0 -4.7524 0.3322 0.1456 C 0 0 0 0 0 0 -5.2499 1.4820 -0.5149 C 0 0 0 0 0 0 -6.5826 1.8951 -0.3104 C 0 0 0 0 0 0 -7.4396 1.1738 0.5485 C 0 0 0 0 0 0 -6.9401 0.0291 1.2036 C 0 0 0 0 0 0 -5.6105 -0.3888 1.0036 C 0 0 0 0 0 0 -8.8634 1.6139 0.7623 C 0 0 0 0 0 0 -9.5872 0.9431 1.5325 O 0 0 0 0 0 0 -0.3282 -4.3902 -1.5001 Cl 0 0 0 0 0 0 1.3594 2.8954 0.6797 H 0 0 0 0 0 0 1.9621 1.3727 1.3217 H 0 0 0 0 0 0 2.1142 1.7429 -0.4146 H 0 0 0 0 0 0 2.2003 -0.5896 0.1341 H 0 0 0 0 0 0 1.9444 -2.9190 -0.5817 H 0 0 0 0 0 0 -2.2310 -2.2752 -1.3467 H 0 0 0 0 0 0 -3.2524 -1.0427 0.4639 H 0 0 0 0 0 0 -4.6405 2.0659 -1.1863 H 0 0 0 0 0 0 -6.9655 2.7719 -0.8132 H 0 0 0 0 0 0 -7.5965 -0.5233 1.8611 H 0 0 0 0 0 0 -5.2659 -1.2706 1.5214 H 0 0 0 0 0 0 -9.2750 2.6320 0.1627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04087186 > 12.1718 > 0.000111516 > 1 > ZINC04087186-839 $$$$ ZINC04101466 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9490 6.9227 1.6251 C 0 0 0 0 0 0 3.6240 6.3686 0.2280 C 0 0 0 0 0 0 2.2674 5.6378 0.1467 C 0 0 1 0 0 0 1.5023 6.2711 0.5960 H 0 0 0 0 0 0 1.8497 5.4938 -1.3274 C 0 0 0 0 0 0 1.2086 6.4405 -1.8323 O 0 0 0 0 0 0 2.2841 4.1008 1.1298 S 0 0 0 0 0 0 0.8677 3.2624 0.5178 C 0 0 0 0 0 0 1.0771 1.9398 0.0527 C 0 0 0 0 0 0 0.0281 1.2296 -0.4831 C 0 0 0 0 0 0 -1.2282 1.8747 -0.5755 C 0 0 0 0 0 0 -2.4299 1.5127 -1.0245 N 0 0 0 0 0 0 -3.2641 2.6069 -0.8625 N 0 0 0 0 0 0 -2.5658 3.6221 -0.3310 C 0 0 0 0 0 0 -1.2907 3.1914 -0.0799 N 0 0 0 0 0 0 -0.3022 3.8948 0.5382 N 0 0 0 0 0 0 -3.1160 4.9532 -0.0746 C 0 0 0 0 0 0 -2.3458 6.1148 -0.3140 C 0 0 0 0 0 0 -2.8867 7.3911 -0.0643 C 0 0 0 0 0 0 -4.2011 7.5166 0.4226 C 0 0 0 0 0 0 -4.9764 6.3652 0.6565 C 0 0 0 0 0 0 -4.4369 5.0874 0.4069 C 0 0 0 0 0 0 -4.7239 8.7422 0.6647 F 0 0 0 0 0 0 4.0208 6.1230 2.3621 H 0 0 0 0 0 0 4.8993 7.4557 1.6181 H 0 0 0 0 0 0 3.1770 7.6172 1.9569 H 0 0 0 0 0 0 4.4132 5.6910 -0.0991 H 0 0 0 0 0 0 3.6277 7.1962 -0.4838 H 0 0 0 0 0 0 2.0782 1.5231 0.0709 H 0 0 0 0 0 0 0.1467 0.2269 -0.8716 H 0 0 0 0 0 0 -1.3354 6.0380 -0.6996 H 0 0 0 0 0 0 -2.2883 8.2703 -0.2522 H 0 0 0 0 0 0 -5.9855 6.4658 1.0253 H 0 0 0 0 0 0 -5.0358 4.2058 0.5830 H 0 0 0 0 0 0 2.1544 4.4311 -1.9145 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04101466 > 3_S_7_5_2_4 > -1.51738 > 9.46827e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC04101466-840 $$$$ ZINC04103517 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.0221 -3.7393 8.6021 C 0 0 0 0 0 0 5.8131 -2.9056 8.2320 C 0 0 0 0 0 0 5.0013 -2.3500 9.2461 C 0 0 0 0 0 0 3.8705 -1.5738 8.9127 C 0 0 0 0 0 0 3.5348 -1.3435 7.5630 C 0 0 0 0 0 0 4.3628 -1.9130 6.5583 C 0 0 0 0 0 0 5.4924 -2.6884 6.8754 C 0 0 0 0 0 0 3.7696 -1.5073 5.3767 N 0 0 0 0 0 0 4.0745 -1.7178 4.4412 H 0 0 0 0 0 0 2.6852 -0.7622 5.6849 C 0 0 0 0 0 0 2.4925 -0.6285 7.0019 N 0 0 0 0 0 0 1.7925 -0.1505 4.6949 C 0 0 0 0 0 0 0.6760 0.6175 5.0935 C 0 0 0 0 0 0 -0.1561 1.1876 4.1122 C 0 0 0 0 0 0 0.1579 0.9697 2.7621 C 0 0 0 0 0 0 1.2161 0.2418 2.3585 N 0 0 0 0 0 0 2.0039 -0.2980 3.3064 C 0 0 0 0 0 0 -0.8486 1.6593 1.5002 S 0 0 0 0 0 0 -0.1035 1.1470 -0.0827 C 0 0 0 0 0 0 -0.7537 1.5932 -1.3882 C 0 0 0 0 0 0 -1.7832 2.3009 -1.3302 O 0 0 0 0 0 0 6.7412 -4.7887 8.6949 H 0 0 0 0 0 0 7.8010 -3.6569 7.8436 H 0 0 0 0 0 0 7.4448 -3.4117 9.5524 H 0 0 0 0 0 0 5.2414 -2.5169 10.2869 H 0 0 0 0 0 0 3.2469 -1.1464 9.6814 H 0 0 0 0 0 0 6.1015 -3.1095 6.0906 H 0 0 0 0 0 0 0.4547 0.7712 6.1394 H 0 0 0 0 0 0 -1.0181 1.7804 4.3789 H 0 0 0 0 0 0 2.8391 -0.8726 2.9344 H 0 0 0 0 0 0 -0.0615 0.0591 -0.1008 H 0 0 0 0 0 0 0.9270 1.4983 -0.1013 H 0 0 0 0 0 0 -0.1987 1.2112 -2.4419 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04103517 > -40.7779 > 9.57568e-05 > 1 > ZINC04103517-841 $$$$ ZINC04103517 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.5901 -3.4544 9.1021 C 0 0 0 0 0 0 5.6488 -2.5351 8.3520 C 0 0 0 0 0 0 5.4746 -1.2009 8.7835 C 0 0 0 0 0 0 4.5994 -0.3395 8.0921 C 0 0 0 0 0 0 3.9051 -0.8308 6.9729 C 0 0 0 0 0 0 4.0622 -2.1692 6.5168 C 0 0 0 0 0 0 4.9431 -3.0138 7.2247 C 0 0 0 0 0 0 3.2809 -2.4133 5.4005 N 0 0 0 0 0 0 2.6575 0.6603 6.0319 H 0 0 0 0 0 0 2.6671 -1.2449 5.1933 C 0 0 0 0 0 0 2.9966 -0.2883 6.0841 N 0 0 0 0 0 0 1.7246 -1.0198 4.1071 C 0 0 0 0 0 0 0.5191 -0.3251 4.3308 C 0 0 0 0 0 0 -0.3322 -0.0702 3.2465 C 0 0 0 0 0 0 0.0874 -0.4666 1.9686 C 0 0 0 0 0 0 1.2026 -1.1851 1.7320 N 0 0 0 0 0 0 2.0028 -1.4423 2.7889 C 0 0 0 0 0 0 -0.8443 -0.0584 0.5366 S 0 0 0 0 0 0 -0.3625 1.6718 0.2450 C 0 0 0 0 0 0 -0.2471 2.5736 1.4720 C 0 0 0 0 0 0 -1.3099 2.8856 2.0513 O 0 0 0 0 0 0 6.0620 -3.9486 9.9179 H 0 0 0 0 0 0 6.9972 -4.2205 8.4415 H 0 0 0 0 0 0 7.4268 -2.8953 9.5219 H 0 0 0 0 0 0 6.0129 -0.8335 9.6466 H 0 0 0 0 0 0 4.4642 0.6811 8.4152 H 0 0 0 0 0 0 5.0609 -4.0284 6.8796 H 0 0 0 0 0 0 0.2570 0.0268 5.3170 H 0 0 0 0 0 0 -1.2343 0.5153 3.3621 H 0 0 0 0 0 0 2.9126 -1.9812 2.5686 H 0 0 0 0 0 0 -1.0725 2.1223 -0.4461 H 0 0 0 0 0 0 0.6046 1.6660 -0.2565 H 0 0 0 0 0 0 0.9023 2.8854 1.8518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04103517 > -50.1022 > 0.000120113 > 1 > ZINC04103517-842 $$$$ ZINC04103517 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.1437 -2.6903 7.0450 C 0 0 0 0 0 0 5.6927 -2.2550 7.0987 C 0 0 0 0 0 0 5.0248 -2.2067 8.3433 C 0 0 0 0 0 0 3.6761 -1.7996 8.4483 C 0 0 0 0 0 0 3.0363 -1.4477 7.2627 C 0 0 0 0 0 0 3.7052 -1.4982 6.0168 C 0 0 0 0 0 0 5.0319 -1.8942 5.9038 C 0 0 0 0 0 0 2.7878 -1.0878 5.0627 N 0 0 0 0 0 0 2.9056 -0.9501 4.0243 H 0 0 0 0 0 0 1.6158 -0.8001 5.6714 C 0 0 0 0 0 0 0.4768 -0.2774 4.9229 C 0 0 0 0 0 0 0.2622 1.1144 4.8425 C 0 0 0 0 0 0 -0.3435 1.6363 3.6891 C 0 0 0 0 0 0 -0.6338 0.7216 2.6676 C 0 0 0 0 0 0 -0.7256 -0.6073 2.8454 N 0 0 0 0 0 0 -0.1509 -1.0922 3.9574 C 0 0 0 0 0 0 -0.2581 1.1590 1.0160 S 0 0 0 0 0 0 1.4349 0.4538 0.8453 C 0 0 0 0 0 0 2.3286 0.3413 2.0966 C 0 0 0 0 0 0 2.5798 1.3702 2.7535 O 0 0 0 0 0 0 7.3500 -3.4593 7.7901 H 0 0 0 0 0 0 7.3958 -3.1001 6.0661 H 0 0 0 0 0 0 7.8001 -1.8409 7.2372 H 0 0 0 0 0 0 5.5618 -2.4844 9.2413 H 0 0 0 0 0 0 3.1844 -1.7644 9.4092 H 0 0 0 0 0 0 5.5264 -1.9138 4.9411 H 0 0 0 0 0 0 0.7604 1.7880 5.5236 H 0 0 0 0 0 0 -0.2454 2.6885 3.4675 H 0 0 0 0 0 0 -0.0077 -2.1628 3.9696 H 0 0 0 0 0 0 1.9739 1.0324 0.0971 H 0 0 0 0 0 0 1.3236 -0.5499 0.4367 H 0 0 0 0 0 0 2.6891 -0.7903 2.5049 O 0 5 0 0 0 0 1.7356 -0.9987 7.0109 N 0 3 0 0 0 0 0.9974 -0.8283 7.6782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC04103517 > -84.6026 > 0.000127692 > 1 > ZINC04103517-843 $$$$ ZINC04105685 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2980 -2.2890 0.3090 C 0 0 0 0 0 0 -2.8476 -1.0603 -0.4563 C 0 0 1 0 0 0 -2.8099 -1.2973 -1.5204 H 0 0 0 0 0 0 -4.3298 -0.8777 -0.0862 C 0 0 0 0 0 0 -5.1192 -1.7523 -0.5003 O 0 0 0 0 0 0 -2.0832 0.1862 -0.1954 N 0 0 0 0 0 0 -1.2511 0.2995 0.9673 C 0 0 0 0 0 0 0.1395 0.5154 0.8253 C 0 0 0 0 0 0 0.9593 0.6362 1.9644 C 0 0 0 0 0 0 0.3978 0.5411 3.2513 C 0 0 0 0 0 0 -0.9843 0.3246 3.4011 C 0 0 0 0 0 0 -1.8061 0.2041 2.2640 C 0 0 0 0 0 0 1.1893 0.6578 4.3442 F 0 0 0 0 0 0 -2.2085 1.2082 -1.0863 C 0 0 0 0 0 0 -2.4215 1.0383 -2.2912 O 0 0 0 0 0 0 -1.9137 2.6081 -0.6086 C 0 0 0 0 0 0 -2.5413 3.1199 0.5497 C 0 0 0 0 0 0 -2.2775 4.4341 0.9822 C 0 0 0 0 0 0 -1.3970 5.2530 0.2489 C 0 0 0 0 0 0 -0.7896 4.7605 -0.9227 C 0 0 0 0 0 0 -1.0541 3.4451 -1.3539 C 0 0 0 0 0 0 -2.4737 -2.2212 1.3819 H 0 0 0 0 0 0 -2.8046 -3.1931 -0.0304 H 0 0 0 0 0 0 -1.2315 -2.4248 0.1364 H 0 0 0 0 0 0 0.5778 0.5897 -0.1591 H 0 0 0 0 0 0 2.0196 0.8032 1.8539 H 0 0 0 0 0 0 -1.4174 0.2531 4.3869 H 0 0 0 0 0 0 -2.8696 0.0459 2.3844 H 0 0 0 0 0 0 -3.2342 2.4944 1.1002 H 0 0 0 0 0 0 -2.7602 4.8100 1.8722 H 0 0 0 0 0 0 -1.1986 6.2617 0.5790 H 0 0 0 0 0 0 -0.1265 5.3915 -1.4954 H 0 0 0 0 0 0 -0.5993 3.0694 -2.2594 H 0 0 0 0 0 0 -4.6462 0.0956 0.6356 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04105685 > 2_S_6_4_1_3 > 20.406 > 0.000111769 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04105685-844 $$$$ ZINC04110208 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2377 1.0460 0.8506 C 0 0 0 0 0 0 -0.8021 1.4810 0.0058 C 0 0 0 0 0 0 -0.9494 2.8519 -0.2822 C 0 0 0 0 0 0 -0.0614 3.7960 0.2801 C 0 0 0 0 0 0 0.9813 3.3545 1.1186 C 0 0 0 0 0 0 1.1308 1.9833 1.4058 C 0 0 0 0 0 0 -0.1785 5.1372 0.0137 O 0 0 0 0 0 0 -1.4132 5.7148 0.1652 C 0 0 0 0 0 0 -2.0788 5.6936 1.4091 C 0 0 0 0 0 0 -3.3515 6.2838 1.5405 C 0 0 0 0 0 0 -3.9754 6.8958 0.4312 C 0 0 0 0 0 0 -3.2899 6.9406 -0.8045 C 0 0 0 0 0 0 -2.0176 6.3498 -0.9369 C 0 0 0 0 0 0 -5.3304 7.5332 0.5896 C 0 0 0 0 0 0 -5.6432 8.0683 1.6535 O 0 0 0 0 0 0 -6.2416 7.3961 -0.4589 N 0 0 0 0 0 0 -6.3677 6.1254 -1.1732 C 0 0 0 0 0 0 -7.8411 6.4959 -1.3776 C 0 0 0 0 0 0 -7.6783 7.4519 -0.1888 C 0 0 0 0 0 0 -8.8043 5.3335 -1.1158 C 0 0 0 0 0 0 -9.8818 5.6010 -0.5414 O 0 0 0 0 0 0 0.3480 -0.0056 1.0724 H 0 0 0 0 0 0 -1.4911 0.7663 -0.4206 H 0 0 0 0 0 0 -1.7506 3.1800 -0.9291 H 0 0 0 0 0 0 1.6643 4.0747 1.5441 H 0 0 0 0 0 0 1.9291 1.6519 2.0533 H 0 0 0 0 0 0 -1.6171 5.2168 2.2610 H 0 0 0 0 0 0 -3.8613 6.2607 2.4936 H 0 0 0 0 0 0 -3.7470 7.4254 -1.6554 H 0 0 0 0 0 0 -1.5061 6.3773 -1.8875 H 0 0 0 0 0 0 -5.8027 6.0558 -2.1017 H 0 0 0 0 0 0 -6.2218 5.2493 -0.5352 H 0 0 0 0 0 0 -8.0376 7.0032 -2.3219 H 0 0 0 0 0 0 -7.9647 7.0079 0.7686 H 0 0 0 0 0 0 -8.1316 8.4309 -0.3383 H 0 0 0 0 0 0 -8.4553 4.2015 -1.5174 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04110208 > 24.8036 > 0.000124296 > 1 > ZINC04110208-845 $$$$ ZINC04110633 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.0914 0.4704 4.7542 C 0 0 0 0 0 0 1.7517 1.5013 5.6509 C 0 0 0 0 0 0 0.7400 2.4228 5.3159 C 0 0 0 0 0 0 0.0580 2.3244 4.0822 C 0 0 0 0 0 0 0.4050 1.2844 3.1917 C 0 0 0 0 0 0 1.4169 0.3624 3.5232 C 0 0 0 0 0 0 -0.9968 3.2885 3.7332 C 0 0 0 0 0 0 -1.9238 3.7238 4.7316 C 0 0 0 0 0 0 -2.8594 4.6086 4.2736 C 0 0 0 0 0 0 -2.6436 4.9362 2.5789 S 0 0 0 0 0 0 -1.2524 3.8735 2.5082 C 0 0 0 0 0 0 -0.5544 3.6939 1.3063 N 0 0 0 0 0 0 -1.2742 3.8473 0.0458 C 0 0 0 0 0 0 -0.4530 3.2774 -1.1266 C 0 0 0 0 0 0 0.8466 3.8642 -1.1559 O 0 0 0 0 0 0 1.5668 3.5964 0.0455 C 0 0 0 0 0 0 0.8198 4.1803 1.2593 C 0 0 0 0 0 0 -3.9600 5.2736 4.9882 C 0 0 0 0 0 0 -4.0826 5.0299 6.2088 O 0 0 0 0 0 0 2.8659 -0.2371 5.0114 H 0 0 0 0 0 0 2.2643 1.5884 6.5976 H 0 0 0 0 0 0 0.4900 3.2138 6.0089 H 0 0 0 0 0 0 -0.1123 1.1972 2.2468 H 0 0 0 0 0 0 1.6707 -0.4274 2.8319 H 0 0 0 0 0 0 -1.9037 3.3846 5.7560 H 0 0 0 0 0 0 -1.4758 4.9057 -0.1264 H 0 0 0 0 0 0 -2.2398 3.3424 0.1036 H 0 0 0 0 0 0 -0.9576 3.4833 -2.0705 H 0 0 0 0 0 0 -0.3690 2.1926 -1.0427 H 0 0 0 0 0 0 1.7070 2.5208 0.1648 H 0 0 0 0 0 0 2.5603 4.0385 -0.0293 H 0 0 0 0 0 0 1.3486 3.9242 2.1781 H 0 0 0 0 0 0 0.8049 5.2694 1.1984 H 0 0 0 0 0 0 -4.7223 6.0472 4.3691 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04110633 > 23.2946 > 0.000109 > 1 > ZINC04110633-846 $$$$ ZINC04117978 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.7688 6.1739 0.8501 C 0 0 0 0 0 0 0.1965 5.1853 0.2494 C 0 0 0 0 0 0 -0.0922 3.8075 -0.0550 C 0 0 0 0 0 0 0.9739 3.1207 -0.5785 C 0 0 0 0 0 0 1.0339 1.7984 -0.9579 N 0 0 0 0 0 0 -0.0794 1.1570 -0.7604 C 0 0 0 0 0 0 -1.2658 1.7103 -0.2242 N 0 0 0 0 0 0 -1.3595 3.0280 0.1095 C 0 0 0 0 0 0 -2.4152 3.5327 0.4982 O 0 0 0 0 0 0 -2.3876 0.7768 -0.0072 C 0 0 0 0 0 0 -2.8984 0.6743 1.4279 C 0 0 0 0 0 0 -2.0049 0.7119 2.5229 C 0 0 0 0 0 0 -2.4919 0.6073 3.8404 C 0 0 0 0 0 0 -3.8726 0.4539 4.0716 C 0 0 0 0 0 0 -4.7660 0.4056 2.9855 C 0 0 0 0 0 0 -4.2802 0.5140 1.6686 C 0 0 0 0 0 0 -6.0923 0.2477 3.2070 F 0 0 0 0 0 0 2.3657 4.1478 -0.7361 S 0 0 0 0 0 0 1.4956 5.5193 -0.0852 C 0 0 0 0 0 0 2.2610 6.7921 0.0012 C 0 0 0 0 0 0 1.6724 7.8213 0.4009 O 0 0 0 0 0 0 -0.2903 6.7551 1.6386 H 0 0 0 0 0 0 -1.1145 6.8827 0.0980 H 0 0 0 0 0 0 -1.6409 5.7098 1.3028 H 0 0 0 0 0 0 -0.1543 0.0979 -1.0095 H 0 0 0 0 0 0 -3.2086 1.1156 -0.6417 H 0 0 0 0 0 0 -2.1657 -0.2374 -0.3420 H 0 0 0 0 0 0 -0.9426 0.8332 2.3633 H 0 0 0 0 0 0 -1.8058 0.6504 4.6738 H 0 0 0 0 0 0 -4.2506 0.3759 5.0798 H 0 0 0 0 0 0 -4.9800 0.4810 0.8471 H 0 0 0 0 0 0 3.4683 6.8096 -0.3269 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04117978 > 12.1569 > 0.000105033 > 1 > ZINC04117978-847 $$$$ ZINC04137238 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.6850 -4.0674 0.4976 C 0 0 0 0 0 0 6.4280 -3.9121 1.1389 O 0 0 0 0 0 0 5.7002 -2.7739 0.8673 C 0 0 0 0 0 0 4.4922 -2.6041 1.5716 C 0 0 0 0 0 0 3.6862 -1.4687 1.3588 C 0 0 0 0 0 0 4.0784 -0.4761 0.4339 C 0 0 0 0 0 0 5.2825 -0.6475 -0.2842 C 0 0 0 0 0 0 6.0885 -1.7829 -0.0683 C 0 0 0 0 0 0 3.2135 0.7147 0.2163 C 0 0 0 0 0 0 1.9423 0.5472 0.2028 N 0 0 0 0 0 0 1.0402 1.6111 0.0356 C 0 0 0 0 0 0 0.0524 1.4795 -0.9632 C 0 0 0 0 0 0 -0.8895 2.5032 -1.1869 C 0 0 0 0 0 0 -0.8580 3.6725 -0.4037 C 0 0 0 0 0 0 0.1084 3.8089 0.6105 C 0 0 0 0 0 0 1.0461 2.7848 0.8381 C 0 0 0 0 0 0 2.2151 2.9876 2.1390 S 0 0 0 0 0 0 3.8214 2.9979 1.2658 C 0 0 1 0 0 0 4.5334 2.5892 1.9820 H 0 0 0 0 0 0 3.8322 2.0972 0.0083 C 0 0 0 0 0 0 4.4006 4.3588 0.8585 C 0 0 0 0 0 0 5.5790 4.3578 0.4370 O 0 0 0 0 0 0 8.3608 -3.2461 0.7406 H 0 0 0 0 0 0 8.1519 -4.9906 0.8402 H 0 0 0 0 0 0 7.5734 -4.1365 -0.5852 H 0 0 0 0 0 0 4.1816 -3.3511 2.2865 H 0 0 0 0 0 0 2.7651 -1.3533 1.9127 H 0 0 0 0 0 0 5.5987 0.0845 -1.0124 H 0 0 0 0 0 0 7.0009 -1.8669 -0.6374 H 0 0 0 0 0 0 0.0260 0.5870 -1.5699 H 0 0 0 0 0 0 -1.6304 2.3929 -1.9643 H 0 0 0 0 0 0 -1.5679 4.4670 -0.5780 H 0 0 0 0 0 0 0.1507 4.7049 1.2125 H 0 0 0 0 0 0 4.8631 1.9958 -0.3243 H 0 0 0 0 0 0 3.3316 2.6020 -0.8192 H 0 0 0 0 0 0 3.6618 5.3649 0.9287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04137238 > 18_S_17_21_20_19 > 15.0805 > 0.000135692 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC04137238-848 $$$$ ZINC04146982 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.9310 3.8216 0.7279 C 0 0 0 0 0 0 4.7797 4.3461 0.0841 O 0 0 0 0 0 0 3.6947 3.5115 -0.0774 C 0 0 0 0 0 0 2.5374 4.0699 -0.6540 C 0 0 0 0 0 0 1.3811 3.2900 -0.8523 C 0 0 0 0 0 0 1.3569 1.9298 -0.4751 C 0 0 0 0 0 0 2.5223 1.3628 0.0926 C 0 0 0 0 0 0 3.6772 2.1444 0.2942 C 0 0 0 0 0 0 0.1154 1.1086 -0.7096 C 0 0 0 0 0 0 -0.7559 1.4917 -1.4917 O 0 0 0 0 0 0 0.0176 -0.0060 0.0096 N 0 0 0 0 0 0 -1.1628 -0.8098 0.2507 C 0 0 1 0 0 0 -2.0758 -0.2479 0.0476 H 0 0 0 0 0 0 -1.1098 -2.1030 -0.5140 C 0 0 0 0 0 0 0.1034 -2.7418 -0.8769 C 0 0 0 0 0 0 0.1145 -3.9466 -1.6066 C 0 0 0 0 0 0 -1.0971 -4.5469 -1.9916 C 0 0 0 0 0 0 -2.3142 -3.9388 -1.6376 C 0 0 0 0 0 0 -2.3127 -2.7340 -0.9081 C 0 0 0 0 0 0 -1.0954 -1.1530 1.7498 C 0 0 0 0 0 0 0.0439 -1.1005 2.2834 O 0 0 0 0 0 0 5.7010 3.4764 1.7369 H 0 0 0 0 0 0 6.3682 3.0023 0.1556 H 0 0 0 0 0 0 6.6847 4.6044 0.8111 H 0 0 0 0 0 0 2.5352 5.1096 -0.9449 H 0 0 0 0 0 0 0.5024 3.7370 -1.2954 H 0 0 0 0 0 0 2.5404 0.3225 0.3860 H 0 0 0 0 0 0 4.5354 1.6654 0.7384 H 0 0 0 0 0 0 0.6514 -0.1733 0.7888 H 0 0 0 0 0 0 1.0439 -2.3051 -0.5754 H 0 0 0 0 0 0 1.0557 -4.4097 -1.8614 H 0 0 0 0 0 0 -1.0932 -5.4731 -2.5460 H 0 0 0 0 0 0 -3.2519 -4.3953 -1.9158 H 0 0 0 0 0 0 -3.2533 -2.2819 -0.6274 H 0 0 0 0 0 0 -2.1666 -1.3910 2.3465 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04146982 > 12_S_11_20_14_13 > -12.5889 > 9.94288e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC04146982-849 $$$$ ZINC04164560 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0950 1.1239 -0.1707 C 0 0 0 0 0 0 -0.4264 1.5708 1.0712 O 0 0 0 0 0 0 -0.5943 2.9269 1.2531 C 0 0 0 0 0 0 -0.2565 3.9076 0.2879 C 0 0 0 0 0 0 -0.4579 5.2733 0.5628 C 0 0 0 0 0 0 -0.9994 5.6760 1.7971 C 0 0 0 0 0 0 -1.3567 4.7111 2.7676 C 0 0 0 0 0 0 -1.1376 3.3443 2.4846 C 0 0 0 0 0 0 -1.9258 5.1150 4.1010 C 0 0 0 0 0 0 -1.7960 4.3698 5.0748 O 0 0 0 0 0 0 -2.6117 6.2683 4.1013 N 0 0 0 0 0 0 -3.2375 7.0108 5.1409 C 0 0 0 0 0 0 -3.4389 6.4730 6.4375 C 0 0 0 0 0 0 -4.0653 7.2343 7.4399 C 0 0 0 0 0 0 -4.5024 8.5388 7.1617 C 0 0 0 0 0 0 -4.3165 9.0811 5.8805 C 0 0 0 0 0 0 -3.6906 8.3374 4.8535 C 0 0 0 0 0 0 -3.5332 8.9956 3.4965 C 0 0 0 0 0 0 -3.0038 8.3553 2.5561 O 0 0 0 0 0 0 -5.4013 9.6247 8.6092 Br 0 0 0 0 0 0 0.1567 0.0359 -0.1636 H 0 0 0 0 0 0 1.1004 1.5104 -0.3423 H 0 0 0 0 0 0 -0.5513 1.4124 -1.0007 H 0 0 0 0 0 0 0.1596 3.6416 -0.6706 H 0 0 0 0 0 0 -0.2008 6.0212 -0.1729 H 0 0 0 0 0 0 -1.1406 6.7330 1.9838 H 0 0 0 0 0 0 -1.3948 2.6013 3.2259 H 0 0 0 0 0 0 -2.6300 6.7975 3.2201 H 0 0 0 0 0 0 -3.1256 5.4730 6.6901 H 0 0 0 0 0 0 -4.2126 6.8170 8.4238 H 0 0 0 0 0 0 -4.6594 10.0849 5.6749 H 0 0 0 0 0 0 -3.9378 10.1687 3.3477 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04164560 > -4.37107 > 7.27094e-05 > 1 > ZINC04164560-850 $$$$ ZINC04165079 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.4494 4.9757 -0.2790 C 0 0 0 0 0 0 3.4670 5.8529 0.4786 C 0 0 0 0 0 0 3.7494 7.2267 0.6324 C 0 0 0 0 0 0 2.8548 8.0641 1.3240 C 0 0 0 0 0 0 1.6736 7.5307 1.8697 C 0 0 0 0 0 0 1.3855 6.1613 1.7203 C 0 0 0 0 0 0 2.2722 5.3114 1.0158 C 0 0 0 0 0 0 2.0214 3.9183 0.8764 N 0 0 0 0 0 0 0.8484 3.2834 0.7246 C 0 0 0 0 0 0 -0.2407 3.8647 0.7532 O 0 0 0 0 0 0 0.9085 1.7387 0.5870 C 0 0 1 0 0 0 1.5149 1.3970 1.4271 H 0 0 0 0 0 0 -0.4848 1.0666 0.7338 C 0 0 0 0 0 0 -1.2982 1.1066 -0.5522 C 0 0 0 0 0 0 -0.7586 1.3470 -1.7604 C 0 0 0 0 0 0 0.7248 1.5980 -1.9789 C 0 0 0 0 0 0 1.5681 1.2287 -0.7332 C 0 0 1 0 0 0 1.5982 0.1411 -0.6740 H 0 0 0 0 0 0 3.0450 1.6354 -0.8954 C 0 0 0 0 0 0 3.6782 1.9164 0.1479 O 0 0 0 0 0 0 0.5859 8.5588 2.7300 Cl 0 0 0 0 0 0 3.9486 4.4538 -1.0960 H 0 0 0 0 0 0 5.2655 5.5547 -0.7088 H 0 0 0 0 0 0 4.8819 4.2259 0.3839 H 0 0 0 0 0 0 4.6555 7.6423 0.2175 H 0 0 0 0 0 0 3.0746 9.1145 1.4392 H 0 0 0 0 0 0 0.4792 5.7692 2.1565 H 0 0 0 0 0 0 2.8252 3.3010 0.6833 H 0 0 0 0 0 0 -0.3647 0.0245 1.0287 H 0 0 0 0 0 0 -1.0574 1.5450 1.5293 H 0 0 0 0 0 0 -2.3586 0.9264 -0.4625 H 0 0 0 0 0 0 -1.3883 1.3843 -2.6365 H 0 0 0 0 0 0 0.8701 2.6471 -2.2400 H 0 0 0 0 0 0 1.0649 1.0149 -2.8354 H 0 0 0 0 0 0 3.5178 1.7018 -2.0481 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04165079 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > -27.4829 > 7.61872e-05 > 1 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > ZINC04165079-851 $$$$ ZINC04174225 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.4282 -2.4208 -0.4577 C 0 0 0 0 0 0 4.1855 -1.5580 -0.3853 C 0 0 0 0 0 0 3.9302 -0.7664 0.7535 C 0 0 0 0 0 0 2.7722 0.0322 0.8119 C 0 0 0 0 0 0 1.8537 0.0415 -0.2574 C 0 0 0 0 0 0 2.1189 -0.7443 -1.4045 C 0 0 0 0 0 0 3.2778 -1.5420 -1.4646 C 0 0 0 0 0 0 3.5260 -2.2923 -2.5660 F 0 0 0 0 0 0 0.7243 0.8899 -0.1271 N 0 0 0 0 0 0 -0.4980 0.7802 -0.6604 C 0 0 0 0 0 0 -0.7870 -0.0889 -1.4893 O 0 0 0 0 0 0 -1.5222 1.8500 -0.3299 C 0 0 0 0 0 0 -2.4542 2.1623 -1.3528 C 0 0 0 0 0 0 -3.5121 3.0656 -1.1460 C 0 0 0 0 0 0 -3.6734 3.6704 0.1090 C 0 0 0 0 0 0 -2.7654 3.3764 1.1407 C 0 0 0 0 0 0 -1.6797 2.4908 0.9469 C 0 0 0 0 0 0 -0.7665 2.2986 2.1301 C 0 0 0 0 0 0 0.4720 2.3433 1.9567 O 0 0 0 0 0 0 6.0504 -2.1102 -1.2972 H 0 0 0 0 0 0 6.0196 -2.3485 0.4549 H 0 0 0 0 0 0 5.1502 -3.4646 -0.6050 H 0 0 0 0 0 0 4.6142 -0.7625 1.5888 H 0 0 0 0 0 0 2.5781 0.6400 1.6877 H 0 0 0 0 0 0 1.4473 -0.7423 -2.2490 H 0 0 0 0 0 0 0.7456 1.5616 0.6661 H 0 0 0 0 0 0 -2.3642 1.6839 -2.3176 H 0 0 0 0 0 0 -4.2061 3.2786 -1.9449 H 0 0 0 0 0 0 -4.4882 4.3555 0.2873 H 0 0 0 0 0 0 -2.8857 3.8400 2.1103 H 0 0 0 0 0 0 -1.2762 2.1654 3.2615 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04174225 > -13.1076 > 7.4916e-05 > 1 > ZINC04174225-852 $$$$ ZINC04178984 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.4406 -5.7618 0.2117 C 0 0 0 0 0 0 -5.6037 -5.3460 -0.8558 O 0 0 0 0 0 0 -4.5562 -4.4985 -0.5626 C 0 0 0 0 0 0 -3.7699 -4.0530 -1.6434 C 0 0 0 0 0 0 -2.6782 -3.1883 -1.4340 C 0 0 0 0 0 0 -2.3465 -2.7591 -0.1335 C 0 0 0 0 0 0 -3.1425 -3.1847 0.9513 C 0 0 0 0 0 0 -4.2331 -4.0517 0.7432 C 0 0 0 0 0 0 -1.1629 -1.8088 0.0782 C 0 0 1 0 0 0 -0.5154 -1.9170 -0.7940 H 0 0 0 0 0 0 -1.6025 -0.3275 0.1774 C 0 0 0 0 0 0 -2.0574 0.2819 -1.1513 C 0 0 0 0 0 0 -1.4940 -0.1045 -2.1985 O 0 0 0 0 0 0 -0.2842 -2.1200 1.2145 N 0 0 0 0 0 0 0.0882 -3.3053 1.7162 C 0 0 0 0 0 0 -0.1451 -4.3960 1.2003 O 0 0 0 0 0 0 0.9274 -3.2200 2.9608 C 0 0 0 0 0 0 0.6977 -2.2152 3.9313 C 0 0 0 0 0 0 1.4828 -2.1626 5.1009 C 0 0 0 0 0 0 2.4948 -3.1167 5.3158 C 0 0 0 0 0 0 2.7198 -4.1278 4.3635 C 0 0 0 0 0 0 1.9356 -4.1818 3.1937 C 0 0 0 0 0 0 3.2467 -3.0653 6.4406 F 0 0 0 0 0 0 -7.2284 -6.4054 -0.1792 H 0 0 0 0 0 0 -5.8833 -6.3352 0.9535 H 0 0 0 0 0 0 -6.9200 -4.9102 0.6963 H 0 0 0 0 0 0 -4.0110 -4.3668 -2.6475 H 0 0 0 0 0 0 -2.1015 -2.8314 -2.2767 H 0 0 0 0 0 0 -2.9116 -2.8449 1.9489 H 0 0 0 0 0 0 -4.8061 -4.3552 1.6041 H 0 0 0 0 0 0 -0.7702 0.2941 0.5036 H 0 0 0 0 0 0 -2.3957 -0.2092 0.9153 H 0 0 0 0 0 0 0.0715 -1.3127 1.6953 H 0 0 0 0 0 0 -0.0880 -1.4862 3.7918 H 0 0 0 0 0 0 1.3072 -1.3941 5.8389 H 0 0 0 0 0 0 3.4919 -4.8630 4.5334 H 0 0 0 0 0 0 2.1054 -4.9640 2.4666 H 0 0 0 0 0 0 -2.9115 1.1907 -1.0778 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC04178984 > 9_R_14_6_11_10 > -12.0436 > 0.000142909 > 1 > 9_R_14_6_11_10 > 9_R_14_6_11_10 > ZINC04178984-853 $$$$ ZINC04178987 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.8954 -3.9583 -5.1715 C 0 0 0 0 0 0 0.8482 -3.2348 -5.8037 C 0 0 0 0 0 0 -0.1630 -2.6052 -5.0372 C 0 0 0 0 0 0 -0.0739 -2.7304 -3.6407 C 0 0 0 0 0 0 0.9355 -3.4266 -3.0319 C 0 0 0 0 0 0 1.9521 -4.0664 -3.7603 C 0 0 0 0 0 0 0.6982 -3.3595 -1.5683 C 0 0 0 0 0 0 1.3577 -3.9832 -0.7315 O 0 0 0 0 0 0 -0.4180 -2.6057 -1.3886 N 0 0 0 0 0 0 -0.9607 -2.2089 -2.5705 C 0 0 0 0 0 0 -2.0086 -1.5924 -2.7852 O 0 0 0 0 0 0 -0.9861 -2.3219 -0.0559 C 0 0 1 0 0 0 -0.3159 -2.7540 0.6904 H 0 0 0 0 0 0 -1.0150 -0.8067 0.3116 C 0 0 0 0 0 0 0.3603 -0.1328 0.2684 C 0 0 0 0 0 0 0.9950 -0.1853 -0.8088 O 0 0 0 0 0 0 -2.3303 -3.0237 0.1558 C 0 0 0 0 0 0 -3.5563 -2.3940 -0.1559 C 0 0 0 0 0 0 -4.7750 -3.0747 0.0336 C 0 0 0 0 0 0 -4.7778 -4.3899 0.5330 C 0 0 0 0 0 0 -3.5610 -5.0262 0.8400 C 0 0 0 0 0 0 -2.3420 -4.3463 0.6492 C 0 0 0 0 0 0 -5.9494 -5.0452 0.7137 F 0 0 0 0 0 0 2.6606 -4.4274 -5.7724 H 0 0 0 0 0 0 0.8245 -3.1590 -6.8809 H 0 0 0 0 0 0 -0.9675 -2.0458 -5.4929 H 0 0 0 0 0 0 2.7396 -4.6069 -3.2548 H 0 0 0 0 0 0 -1.4217 -0.6796 1.3150 H 0 0 0 0 0 0 -1.6618 -0.2448 -0.3599 H 0 0 0 0 0 0 -3.5683 -1.3899 -0.5541 H 0 0 0 0 0 0 -5.7077 -2.5885 -0.2083 H 0 0 0 0 0 0 -3.5648 -6.0359 1.2210 H 0 0 0 0 0 0 -1.4099 -4.8407 0.8839 H 0 0 0 0 0 0 0.7465 0.4307 1.3132 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04178987 > 12_S_9_17_14_13 > 14.8452 > 0.000125195 > 1 > 12_S_9_17_14_13 > 12_S_9_17_14_13 > ZINC04178987-854 $$$$ ZINC04184662 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.4096 0.8988 0.0081 C 0 0 0 0 0 0 4.7455 2.2430 -0.0589 C 0 0 0 0 0 0 5.4392 3.3088 -0.1762 N 0 0 0 0 0 0 4.5958 4.3662 -0.1977 N 0 0 0 0 0 0 3.3050 3.9719 -0.1362 C 0 0 0 0 0 0 2.3118 4.6882 -0.2509 O 0 0 0 0 0 0 3.3402 2.5262 0.0009 C 0 0 0 0 0 0 2.3536 1.6070 0.1171 C 0 0 0 0 0 0 0.9315 1.7037 0.2675 C 0 0 0 0 0 0 0.0075 0.8349 -0.2539 C 0 0 0 0 0 0 -1.3369 1.1900 0.0637 C 0 0 0 0 0 0 -1.4191 2.3258 0.8257 C 0 0 0 0 0 0 0.1566 2.9858 1.1671 S 0 0 0 0 0 0 5.0645 5.7148 -0.3069 C 0 0 0 0 0 0 4.3612 6.8106 0.2513 C 0 0 0 0 0 0 4.8810 8.1181 0.1583 C 0 0 0 0 0 0 6.1136 8.3604 -0.4847 C 0 0 0 0 0 0 6.8174 7.2704 -1.0380 C 0 0 0 0 0 0 6.3020 5.9624 -0.9472 C 0 0 0 0 0 0 6.6731 9.7555 -0.5737 C 0 0 0 0 0 0 7.7694 9.9257 -1.1537 O 0 0 0 0 0 0 5.0787 0.2667 -0.8154 H 0 0 0 0 0 0 6.4948 0.9889 -0.0521 H 0 0 0 0 0 0 5.1659 0.3978 0.9446 H 0 0 0 0 0 0 2.6855 0.5818 0.1806 H 0 0 0 0 0 0 0.2467 -0.0317 -0.8523 H 0 0 0 0 0 0 -2.1825 0.6110 -0.2778 H 0 0 0 0 0 0 -2.2984 2.8283 1.2004 H 0 0 0 0 0 0 3.4228 6.6690 0.7651 H 0 0 0 0 0 0 4.3423 8.9521 0.5851 H 0 0 0 0 0 0 7.7623 7.4544 -1.5291 H 0 0 0 0 0 0 6.8705 5.1526 -1.3773 H 0 0 0 0 0 0 6.0267 10.6966 -0.0612 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04184662 > 30.0501 > 6.41728e-05 > 1 > ZINC04184662-855 $$$$ ZINC04212302 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9703 4.6483 2.6114 C 0 0 0 0 0 0 0.7301 3.9632 1.4002 C 0 0 0 0 0 0 1.3923 2.7452 1.1739 C 0 0 0 0 0 0 2.2691 2.2248 2.1176 C 0 0 0 0 0 0 2.5223 2.8940 3.3272 C 0 0 0 0 0 0 1.8682 4.1206 3.5838 C 0 0 0 0 0 0 2.1515 4.7322 4.7866 O 0 0 0 0 0 0 1.4713 5.9374 5.1005 C 0 0 0 0 0 0 1.9331 6.3903 6.4892 C 0 0 0 0 0 0 1.3067 7.6351 6.8870 N 0 0 0 0 0 0 1.7817 8.9226 6.6672 C 0 0 0 0 0 0 0.8597 9.7823 7.2192 C 0 0 0 0 0 0 -0.1820 9.0484 7.7801 N 0 0 0 0 0 0 0.1466 7.7853 7.5408 C 0 0 0 0 0 0 2.8431 0.9103 1.6629 C 0 0 0 0 0 0 2.4446 0.8341 0.1703 C 0 0 0 0 0 0 1.2988 1.8626 -0.0535 C 0 0 1 0 0 0 1.4614 2.4455 -0.9595 H 0 0 0 0 0 0 -0.1028 1.2210 -0.1204 C 0 0 0 0 0 0 -0.2431 0.0416 0.2779 O 0 0 0 0 0 0 0.4429 5.5752 2.7677 H 0 0 0 0 0 0 0.0376 4.3435 0.6622 H 0 0 0 0 0 0 3.1999 2.4721 4.0531 H 0 0 0 0 0 0 1.7046 6.7063 4.3621 H 0 0 0 0 0 0 0.3918 5.7762 5.1006 H 0 0 0 0 0 0 1.6992 5.6255 7.2309 H 0 0 0 0 0 0 3.0152 6.5233 6.5013 H 0 0 0 0 0 0 2.7087 9.1198 6.1490 H 0 0 0 0 0 0 0.8647 10.8624 7.2554 H 0 0 0 0 0 0 -0.4687 6.9522 7.8503 H 0 0 0 0 0 0 3.9213 0.8591 1.8109 H 0 0 0 0 0 0 2.3670 0.1066 2.2260 H 0 0 0 0 0 0 2.2034 -0.1798 -0.1515 H 0 0 0 0 0 0 3.2942 1.1546 -0.4308 H 0 0 0 0 0 0 -1.0138 1.9233 -0.6139 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04212302 > 17_R_19_3_16_18 > 27.2444 > 0.000103572 > 1 > 17_R_19_3_16_18 > 17_R_19_3_16_18 > ZINC04212302-856 $$$$ ZINC04213693 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2307 1.0708 -0.4238 C 0 0 0 0 0 0 -0.6197 1.3626 0.8105 C 0 0 0 0 0 0 -0.1005 1.2923 2.1355 C 0 0 0 0 0 0 -0.9216 1.6654 3.2226 C 0 0 0 0 0 0 -2.2532 2.0637 3.0114 C 0 0 0 0 0 0 -2.7762 2.0911 1.7076 C 0 0 0 0 0 0 -1.9650 1.7468 0.6033 C 0 0 0 0 0 0 -2.4524 1.7277 -0.6825 O 0 0 0 0 0 0 -3.2986 2.8056 -1.0929 C 0 0 2 0 0 0 -3.2715 3.6297 -0.3790 H 0 0 0 0 0 0 -4.7391 2.2743 -1.2142 C 0 0 0 0 0 0 -2.8043 3.4024 -2.4281 C 0 0 0 0 0 0 -1.5688 3.4427 -2.6244 O 0 0 0 0 0 0 1.2867 0.8516 2.4542 C 0 0 0 0 0 0 2.0379 1.5583 3.1295 O 0 0 0 0 0 0 1.7147 -0.5082 1.9954 C 0 0 0 0 0 0 0.7780 -1.5072 1.6326 C 0 0 0 0 0 0 1.2142 -2.7805 1.2150 C 0 0 0 0 0 0 2.5894 -3.0742 1.1636 C 0 0 0 0 0 0 3.5292 -2.0929 1.5297 C 0 0 0 0 0 0 3.0940 -0.8186 1.9454 C 0 0 0 0 0 0 3.1228 -4.6353 0.6599 Cl 0 0 0 0 0 0 0.0617 0.0520 -0.7707 H 0 0 0 0 0 0 1.2960 1.2160 -0.2538 H 0 0 0 0 0 0 -0.0396 1.7436 -1.2401 H 0 0 0 0 0 0 -0.5279 1.6412 4.2291 H 0 0 0 0 0 0 -2.8773 2.3420 3.8474 H 0 0 0 0 0 0 -3.8050 2.3800 1.5590 H 0 0 0 0 0 0 -5.4288 3.0809 -1.4634 H 0 0 0 0 0 0 -4.8024 1.5304 -2.0083 H 0 0 0 0 0 0 -5.0772 1.8119 -0.2899 H 0 0 0 0 0 0 -0.2838 -1.3052 1.6652 H 0 0 0 0 0 0 0.4920 -3.5324 0.9324 H 0 0 0 0 0 0 4.5847 -2.3180 1.4906 H 0 0 0 0 0 0 3.8254 -0.0724 2.2239 H 0 0 0 0 0 0 -3.6655 3.8377 -3.2268 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04213693 > 9_R_8_12_11_10 > 37.4391 > 8.29223e-05 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC04213693-857 $$$$ ZINC04216668 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.4425 -1.6515 0.4386 C 0 0 0 0 0 0 5.7389 -0.5359 0.1756 C 0 0 0 0 0 0 5.1328 -0.2512 -1.1911 C 0 0 0 0 0 0 3.7548 -0.9062 -1.3308 C 0 0 0 0 0 0 3.7028 -2.0480 -1.7974 O 0 0 0 0 0 0 2.5218 -0.1456 -0.9521 C 0 0 0 0 0 0 1.2676 -0.7928 -1.0355 C 0 0 0 0 0 0 0.0813 -0.1199 -0.6817 C 0 0 0 0 0 0 0.1144 1.2200 -0.2404 C 0 0 0 0 0 0 1.3651 1.8682 -0.1645 C 0 0 0 0 0 0 2.5525 1.1999 -0.5190 C 0 0 0 0 0 0 -1.1128 1.9222 0.1780 C 0 0 0 0 0 0 -1.1807 2.4403 1.4910 C 0 0 0 0 0 0 -2.3270 3.1162 1.9504 C 0 0 0 0 0 0 -3.4296 3.2862 1.0945 C 0 0 0 0 0 0 -3.3765 2.7808 -0.2176 C 0 0 0 0 0 0 -2.2289 2.1045 -0.6788 C 0 0 0 0 0 0 -2.2239 1.5325 -2.3109 Cl 0 0 0 0 0 0 5.4964 0.5587 1.2487 C 0 0 0 0 0 0 5.2133 0.1489 2.3935 O 0 0 0 0 0 0 6.8517 -1.8069 1.4269 H 0 0 0 0 0 0 6.6090 -2.4080 -0.3112 H 0 0 0 0 0 0 5.7872 -0.6705 -1.9533 H 0 0 0 0 0 0 5.0910 0.8191 -1.3851 H 0 0 0 0 0 0 1.2141 -1.8216 -1.3620 H 0 0 0 0 0 0 -0.8611 -0.6437 -0.7398 H 0 0 0 0 0 0 1.4271 2.8894 0.1820 H 0 0 0 0 0 0 3.4822 1.7411 -0.4290 H 0 0 0 0 0 0 -0.3377 2.3090 2.1556 H 0 0 0 0 0 0 -2.3554 3.5015 2.9596 H 0 0 0 0 0 0 -4.3112 3.8048 1.4415 H 0 0 0 0 0 0 -4.2177 2.9142 -0.8810 H 0 0 0 0 0 0 5.6134 1.7396 0.8569 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04216668 > 3.50482 > 0.000109532 > 1 > ZINC04216668-858 $$$$ ZINC04217564 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.2728 -4.7885 4.5616 C 0 0 0 0 0 0 -2.4924 -4.4473 4.5812 S 0 0 0 0 0 0 -2.1813 -3.3076 3.2681 C 0 0 0 0 0 0 -1.1836 -2.3282 3.4282 C 0 0 0 0 0 0 -0.9227 -1.4078 2.3937 C 0 0 0 0 0 0 -1.6500 -1.4657 1.1801 C 0 0 0 0 0 0 -2.6531 -2.4509 1.0320 C 0 0 0 0 0 0 -2.9162 -3.3699 2.0673 C 0 0 0 0 0 0 -1.3979 -0.5020 0.0649 C 0 0 0 0 0 0 -2.2564 -0.2698 -0.7892 O 0 0 0 0 0 0 -0.0780 0.1589 0.0235 C 0 0 0 0 0 0 0.0080 1.5650 0.0669 C 0 0 0 0 0 0 1.2690 2.2018 0.0671 C 0 0 0 0 0 0 2.4520 1.4292 -0.0062 C 0 0 0 0 0 0 2.3992 0.0197 -0.0659 C 0 0 0 0 0 0 1.1151 -0.5836 -0.0506 C 0 0 0 0 0 0 1.2633 -1.9584 -0.1185 O 0 0 0 0 0 0 2.6071 -2.2107 -0.1624 C 0 0 0 0 0 0 3.3487 -1.0547 -0.1367 C 0 0 0 0 0 0 1.3477 3.7247 0.1420 C 0 0 0 0 0 0 1.0326 4.2098 1.5618 C 0 0 0 0 0 0 -0.1705 4.2273 1.9064 O 0 0 0 0 0 0 -4.8372 -3.8557 4.5740 H 0 0 0 0 0 0 -4.5500 -5.3563 3.6740 H 0 0 0 0 0 0 -4.5502 -5.3714 5.4397 H 0 0 0 0 0 0 -0.6221 -2.2727 4.3494 H 0 0 0 0 0 0 -0.1655 -0.6501 2.5459 H 0 0 0 0 0 0 -3.2225 -2.5035 0.1147 H 0 0 0 0 0 0 -3.6780 -4.1200 1.9258 H 0 0 0 0 0 0 -0.8884 2.1687 0.1471 H 0 0 0 0 0 0 3.4074 1.9306 0.0147 H 0 0 0 0 0 0 2.8758 -3.2566 -0.2079 H 0 0 0 0 0 0 4.4220 -0.9508 -0.1560 H 0 0 0 0 0 0 2.3358 4.0795 -0.1490 H 0 0 0 0 0 0 0.6303 4.1691 -0.5471 H 0 0 0 0 0 0 1.9993 4.5788 2.2645 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04217564 > 27.5156 > 5.76023e-05 > 1 > ZINC04217564-859 $$$$ ZINC04217576 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.7780 4.2879 5.1905 C 0 0 0 0 0 0 -5.7396 4.9038 5.9012 C 0 0 0 0 0 0 -4.4137 4.4818 5.7028 C 0 0 0 0 0 0 -4.0792 3.4411 4.7953 C 0 0 0 0 0 0 -5.1525 2.8128 4.0796 C 0 0 0 0 0 0 -6.4807 3.2533 4.2895 C 0 0 0 0 0 0 -4.9978 1.6838 3.0663 C 0 0 0 0 0 0 -3.7959 0.4539 3.5934 S 0 0 0 0 0 0 -2.3947 1.2835 2.9550 C 0 0 0 0 0 0 -1.7408 0.7447 1.8307 C 0 0 0 0 0 0 -0.6727 1.4399 1.2290 C 0 0 0 0 0 0 -0.2480 2.6669 1.7769 C 0 0 0 0 0 0 -0.8973 3.1983 2.9082 C 0 0 0 0 0 0 -1.9913 2.5237 3.4979 C 0 0 0 0 0 0 -2.6013 3.1195 4.7186 C 0 0 0 0 0 0 -1.8509 3.4529 5.6419 O 0 0 0 0 0 0 0.0090 0.8736 -0.0100 C 0 0 0 0 0 0 -0.7638 1.3034 -1.2584 C 0 0 0 0 0 0 -1.7900 0.6489 -1.5483 O 0 0 0 0 0 0 -7.8000 4.6070 5.3339 H 0 0 0 0 0 0 -5.9557 5.7008 6.5977 H 0 0 0 0 0 0 -3.6386 4.9825 6.2666 H 0 0 0 0 0 0 -7.2948 2.7923 3.7487 H 0 0 0 0 0 0 -5.9469 1.1663 2.9254 H 0 0 0 0 0 0 -4.7190 2.0912 2.0925 H 0 0 0 0 0 0 -2.0848 -0.1807 1.3902 H 0 0 0 0 0 0 0.5655 3.2064 1.3122 H 0 0 0 0 0 0 -0.5558 4.1373 3.3189 H 0 0 0 0 0 0 0.0382 -0.2145 0.0343 H 0 0 0 0 0 0 1.0379 1.2252 -0.0795 H 0 0 0 0 0 0 -0.3020 2.2661 -1.9096 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04217576 > 44.6448 > 0.00014524 > 1 > ZINC04217576-860 $$$$ ZINC04218314 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.6272 -1.1764 -4.6037 C 0 0 0 0 0 0 4.3767 -2.1696 -3.6376 C 0 0 0 0 0 0 4.4210 -1.8531 -2.2638 C 0 0 0 0 0 0 4.7171 -0.4997 -1.9349 C 0 0 0 0 0 0 4.9572 0.4626 -2.8606 N 0 0 0 0 0 0 4.9142 0.1195 -4.1572 C 0 0 0 0 0 0 4.7892 0.1887 -0.3022 S 0 0 0 0 0 0 3.0890 0.5657 -0.0413 C 0 0 0 0 0 0 2.2480 -0.3680 0.5929 C 0 0 0 0 0 0 0.8910 -0.0609 0.8080 C 0 0 0 0 0 0 0.3715 1.1822 0.3975 C 0 0 0 0 0 0 1.2160 2.1172 -0.2601 C 0 0 0 0 0 0 2.5749 1.8074 -0.4631 C 0 0 0 0 0 0 0.7333 3.3302 -0.7000 O 0 0 0 0 0 0 -0.6845 3.3962 -0.7867 C 0 0 0 0 0 0 -1.2999 2.8349 0.5040 C 0 0 0 0 0 0 -0.9558 1.4612 0.6359 O 0 0 0 0 0 0 4.1451 -2.9592 -1.2747 C 0 0 0 0 0 0 4.3978 -2.8197 -0.0609 O 0 0 0 0 0 0 4.5986 -1.4112 -5.6559 H 0 0 0 0 0 0 4.1553 -3.1770 -3.9596 H 0 0 0 0 0 0 5.1118 0.9095 -4.8665 H 0 0 0 0 0 0 2.6470 -1.3241 0.9057 H 0 0 0 0 0 0 0.2528 -0.7842 1.2922 H 0 0 0 0 0 0 3.2249 2.5127 -0.9585 H 0 0 0 0 0 0 -0.9812 4.4351 -0.9300 H 0 0 0 0 0 0 -1.0297 2.8367 -1.6575 H 0 0 0 0 0 0 -0.9487 3.3900 1.3750 H 0 0 0 0 0 0 -2.3858 2.9248 0.4783 H 0 0 0 0 0 0 3.6675 -4.0286 -1.7171 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04218314 > -8.57481 > 0.000116731 > 1 > ZINC04218314-861 $$$$ ZINC04218663 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.0681 7.4824 4.1705 C 0 0 0 0 0 0 3.3382 6.1787 4.4155 C 0 0 0 0 0 0 2.7335 5.9289 5.6648 C 0 0 0 0 0 0 2.0475 4.7194 5.8891 C 0 0 0 0 0 0 1.9659 3.7507 4.8679 C 0 0 0 0 0 0 2.5683 4.0024 3.6180 C 0 0 0 0 0 0 3.2539 5.2116 3.3926 C 0 0 0 0 0 0 1.2253 2.4457 5.1063 C 0 0 0 0 0 0 -0.1480 2.5216 4.6496 N 0 0 0 0 0 0 -0.6455 2.2075 3.3919 C 0 0 0 0 0 0 -2.0299 2.4490 3.4956 C 0 0 0 0 0 0 -2.2369 2.9041 4.8372 C 0 0 0 0 0 0 -1.1125 2.9396 5.5181 N 0 0 0 0 0 0 -2.7901 2.1941 2.3328 C 0 0 0 0 0 0 -2.1140 1.7304 1.1833 C 0 0 0 0 0 0 -0.7258 1.5336 1.2194 C 0 0 0 0 0 0 0.0462 1.7519 2.3036 N 0 0 0 0 0 0 -0.0016 1.0335 -0.0095 C 0 0 0 0 0 0 -4.2791 2.4021 2.3100 C 0 0 0 0 0 0 -4.8533 2.8028 3.3473 O 0 0 0 0 0 0 5.1206 7.3789 4.4341 H 0 0 0 0 0 0 4.0008 7.7727 3.1217 H 0 0 0 0 0 0 3.6386 8.2860 4.7693 H 0 0 0 0 0 0 2.7827 6.6652 6.4533 H 0 0 0 0 0 0 1.5696 4.5392 6.8413 H 0 0 0 0 0 0 2.4902 3.2708 2.8254 H 0 0 0 0 0 0 3.7040 5.3940 2.4279 H 0 0 0 0 0 0 1.2375 2.1859 6.1651 H 0 0 0 0 0 0 1.7232 1.6339 4.5748 H 0 0 0 0 0 0 -3.1722 3.1923 5.2979 H 0 0 0 0 0 0 -2.7059 1.5386 0.2980 H 0 0 0 0 0 0 0.0108 -0.0559 -0.0147 H 0 0 0 0 0 0 1.0270 1.3938 -0.0297 H 0 0 0 0 0 0 -0.5009 1.3790 -0.9146 H 0 0 0 0 0 0 -4.8950 2.1604 1.2466 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04218663 > -40.8165 > 6.39161e-05 > 1 > ZINC04218663-862 $$$$ ZINC04218989 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.7662 3.1935 -3.1568 C 0 0 0 0 0 0 -0.5563 3.6623 -3.0751 C 0 0 0 0 0 0 -1.2243 3.6801 -1.8369 C 0 0 0 0 0 0 -0.5887 3.2134 -0.6580 C 0 0 0 0 0 0 0.7552 2.7573 -0.7522 C 0 0 0 0 0 0 1.4219 2.7467 -1.9955 C 0 0 0 0 0 0 1.4405 2.3135 0.3964 C 0 0 0 0 0 0 0.8046 2.3289 1.6492 C 0 0 0 0 0 0 -0.5256 2.7725 1.7525 C 0 0 0 0 0 0 -1.2413 3.1935 0.6101 C 0 0 0 0 0 0 -2.6661 3.6437 0.8049 C 0 0 0 0 0 0 -2.8704 4.6327 1.5122 O 0 0 0 0 0 0 -3.6615 2.9344 0.2129 N 0 0 0 0 0 0 -3.5127 1.5874 -0.3697 C 0 0 0 0 0 0 -4.0781 1.5185 -1.8001 C 0 0 0 0 0 0 -5.5278 2.0387 -1.8804 C 0 0 0 0 0 0 -5.6400 3.4198 -1.2025 C 0 0 0 0 0 0 -5.0524 3.4142 0.2195 C 0 0 0 0 0 0 -6.0256 2.0850 -3.3382 C 0 0 0 0 0 0 -6.8965 2.9348 -3.6250 O 0 0 0 0 0 0 1.2743 3.1770 -4.1097 H 0 0 0 0 0 0 -1.0695 4.0031 -3.9634 H 0 0 0 0 0 0 -2.2399 4.0490 -1.8242 H 0 0 0 0 0 0 2.4396 2.3930 -2.0655 H 0 0 0 0 0 0 2.4612 1.9689 0.3222 H 0 0 0 0 0 0 1.3352 2.0003 2.5306 H 0 0 0 0 0 0 -1.0112 2.7846 2.7182 H 0 0 0 0 0 0 -2.4864 1.2233 -0.3768 H 0 0 0 0 0 0 -4.0617 0.8891 0.2626 H 0 0 0 0 0 0 -4.0386 0.4897 -2.1609 H 0 0 0 0 0 0 -3.4515 2.0926 -2.4826 H 0 0 0 0 0 0 -6.1791 1.3398 -1.3567 H 0 0 0 0 0 0 -6.6856 3.7293 -1.1681 H 0 0 0 0 0 0 -5.1265 4.1647 -1.8124 H 0 0 0 0 0 0 -5.6440 2.7614 0.8618 H 0 0 0 0 0 0 -5.1477 4.4174 0.6377 H 0 0 0 0 0 0 -5.5384 1.2590 -4.1404 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC04218989 > 27.4269 > 0.000107074 > 1 > ZINC04218989-863 $$$$ ZINC04226243 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.7219 9.1838 -0.5898 C 0 0 0 0 0 0 2.4662 8.0493 -0.2236 C 0 0 0 0 0 0 2.8274 7.1267 -1.2243 C 0 0 0 0 0 0 2.4570 7.4083 -2.5541 C 0 0 0 0 0 0 1.7345 8.4879 -2.9076 N 0 0 0 0 0 0 1.3815 9.3578 -1.9418 C 0 0 0 0 0 0 3.6251 5.8781 -0.8932 C 0 0 0 0 0 0 3.1385 5.1441 0.2663 N 0 0 0 0 0 0 2.6570 3.8835 0.1597 C 0 0 0 0 0 0 1.3506 3.6458 -0.3570 C 0 0 0 0 0 0 0.4797 4.7067 -0.6993 C 0 0 0 0 0 0 -0.8021 4.4502 -1.2160 C 0 0 0 0 0 0 -1.2389 3.1240 -1.3924 C 0 0 0 0 0 0 -0.3969 2.0480 -1.0398 C 0 0 0 0 0 0 0.8892 2.3097 -0.5179 C 0 0 0 0 0 0 2.9187 1.4653 0.3596 C 0 0 0 0 0 0 3.4420 2.7587 0.5432 C 0 0 0 0 0 0 4.8151 2.8578 1.1437 C 0 0 0 0 0 0 5.2762 3.9901 1.4007 O 0 0 0 0 0 0 -1.8426 5.7595 -1.6281 Cl 0 0 0 0 0 0 1.4222 9.9108 0.1502 H 0 0 0 0 0 0 2.7468 7.8834 0.8068 H 0 0 0 0 0 0 2.7253 6.7348 -3.3548 H 0 0 0 0 0 0 0.8096 10.2183 -2.2562 H 0 0 0 0 0 0 4.6579 6.1725 -0.6953 H 0 0 0 0 0 0 3.6616 5.2208 -1.7638 H 0 0 0 0 0 0 3.9746 5.0142 0.8741 H 0 0 0 0 0 0 0.7860 5.7303 -0.5503 H 0 0 0 0 0 0 -2.2280 2.9430 -1.7912 H 0 0 0 0 0 0 -0.7621 1.0405 -1.1745 H 0 0 0 0 0 0 3.4811 0.5791 0.6301 H 0 0 0 0 0 0 1.6859 1.2839 -0.1629 N 0 3 0 0 0 0 1.3581 0.3256 -0.2728 H 0 0 0 0 0 0 5.4229 1.7902 1.3617 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 32 33 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC04226243 > -41.9251 > 0.00016876 > 1 > ZINC04226243-864 $$$$ ZINC04226854 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9624 5.3230 3.9372 C 0 0 0 0 0 0 -1.1945 3.8650 3.5084 C 0 0 2 0 0 0 -0.4942 3.2240 4.0456 H 0 0 0 0 0 0 -0.9606 3.6400 1.9966 C 0 0 0 0 0 0 -0.1646 4.3712 1.4014 O 0 0 0 0 0 0 -1.6044 2.5971 1.4166 N 0 0 0 0 0 0 -2.5409 1.8210 2.1796 C 0 0 0 0 0 0 -3.0751 0.5979 1.7029 C 0 0 0 0 0 0 -4.0289 -0.1100 2.4590 C 0 0 0 0 0 0 -4.4672 0.3958 3.6963 C 0 0 0 0 0 0 -3.9487 1.6115 4.1778 C 0 0 0 0 0 0 -2.9852 2.3148 3.4309 C 0 0 0 0 0 0 -2.5166 3.5105 3.9115 O 0 0 0 0 0 0 -1.3277 2.2517 0.0077 C 0 0 0 0 0 0 -2.5117 2.4013 -0.9408 C 0 0 0 0 0 0 -2.5920 1.5659 -2.0753 C 0 0 0 0 0 0 -3.6828 1.6703 -2.9608 C 0 0 0 0 0 0 -4.7072 2.6136 -2.7319 C 0 0 0 0 0 0 -4.6167 3.4585 -1.6045 C 0 0 0 0 0 0 -3.5272 3.3582 -0.7157 C 0 0 0 0 0 0 -5.8763 2.7157 -3.6754 C 0 0 0 0 0 0 -6.7651 3.5659 -3.4429 O 0 0 0 0 0 0 -1.6429 5.9960 3.4146 H 0 0 0 0 0 0 -1.1281 5.4441 5.0071 H 0 0 0 0 0 0 0.0569 5.6441 3.7201 H 0 0 0 0 0 0 -2.7903 0.1925 0.7436 H 0 0 0 0 0 0 -4.4401 -1.0326 2.0749 H 0 0 0 0 0 0 -5.2115 -0.1399 4.2670 H 0 0 0 0 0 0 -4.2936 2.0113 5.1198 H 0 0 0 0 0 0 -0.9581 1.2271 -0.0288 H 0 0 0 0 0 0 -0.5181 2.8454 -0.4191 H 0 0 0 0 0 0 -1.8241 0.8343 -2.2754 H 0 0 0 0 0 0 -3.7505 1.0275 -3.8271 H 0 0 0 0 0 0 -5.3994 4.1838 -1.4327 H 0 0 0 0 0 0 -3.4899 4.0199 0.1361 H 0 0 0 0 0 0 -5.9220 1.9437 -4.6601 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04226854 > 2_R_13_4_1_3 > 27.8641 > 8.16869e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC04226854-865 $$$$ ZINC04235032 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.6657 2.1044 2.5831 C 0 0 0 0 0 0 -1.9670 2.2864 1.1213 C 0 0 0 0 0 0 -1.2233 1.9210 0.0146 C 0 0 0 0 0 0 -1.9912 2.3184 -1.1297 C 0 0 0 0 0 0 -3.1475 2.9010 -0.7000 C 0 0 0 0 0 0 -3.1396 2.9010 0.6797 N 0 0 0 0 0 0 -4.1970 3.4733 1.4955 C 0 0 0 0 0 0 -3.7801 4.8399 2.0579 C 0 0 0 0 0 0 -4.8343 5.4148 2.8098 O 0 0 0 0 0 0 -1.6633 2.1887 -2.5634 C 0 0 0 0 0 0 -0.3787 2.5033 -3.0571 C 0 0 0 0 0 0 -0.0822 2.4019 -4.4302 C 0 0 0 0 0 0 -1.0777 1.9906 -5.3343 C 0 0 0 0 0 0 -2.3652 1.6785 -4.8609 C 0 0 0 0 0 0 -2.6528 1.7786 -3.4852 C 0 0 0 0 0 0 -0.7259 1.8726 -7.0202 Cl 0 0 0 0 0 0 0.1071 1.2356 0.1276 C 0 0 0 0 0 0 0.7043 1.2039 1.2285 O 0 0 0 0 0 0 -0.8028 2.7069 2.8671 H 0 0 0 0 0 0 -2.4911 2.3686 3.2386 H 0 0 0 0 0 0 -1.4105 1.0640 2.7871 H 0 0 0 0 0 0 -3.9642 3.3315 -1.2585 H 0 0 0 0 0 0 -5.0917 3.5805 0.8815 H 0 0 0 0 0 0 -4.4568 2.7751 2.2907 H 0 0 0 0 0 0 -2.8973 4.7380 2.6903 H 0 0 0 0 0 0 -3.5095 5.5118 1.2421 H 0 0 0 0 0 0 -4.5237 6.2291 3.1762 H 0 0 0 0 0 0 0.3952 2.7998 -2.3630 H 0 0 0 0 0 0 0.9132 2.6290 -4.7792 H 0 0 0 0 0 0 -3.1295 1.3561 -5.5507 H 0 0 0 0 0 0 -3.6387 1.5259 -3.1265 H 0 0 0 0 0 0 0.6188 0.7040 -0.8812 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04235032 > 22.9761 > 9.21517e-05 > 1 > ZINC04235032-866 $$$$ ZINC04242601 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 10.9848 0.2239 0.4153 C 0 0 0 0 0 0 10.1479 1.2846 -0.0222 O 0 0 0 0 0 0 8.7853 1.0821 0.0173 C 0 0 0 0 0 0 7.9712 2.0732 -0.5651 C 0 0 0 0 0 0 6.5689 1.9369 -0.5807 C 0 0 0 0 0 0 5.9491 0.8060 -0.0068 C 0 0 0 0 0 0 6.7624 -0.1751 0.5967 C 0 0 0 0 0 0 8.1647 -0.0480 0.6040 C 0 0 0 0 0 0 4.4846 0.6674 -0.0320 C 0 0 0 0 0 0 3.6748 -0.4485 -0.0821 C 0 0 0 0 0 0 2.3635 0.0040 -0.0641 N 0 0 0 0 0 0 1.1697 -0.6581 -0.1218 C 0 0 0 0 0 0 -0.0058 0.0528 -0.0781 C 0 0 0 0 0 0 0.0167 1.4636 0.0211 C 0 0 0 0 0 0 1.2149 2.1387 0.0684 C 0 0 0 0 0 0 2.4344 1.4135 0.0220 C 0 0 0 0 0 0 3.6965 1.8188 0.0398 N 0 0 0 0 0 0 -1.5172 -0.7733 -0.1451 Cl 0 0 0 0 0 0 3.9594 -1.8522 -0.2187 C 0 0 0 0 0 0 4.9902 -2.4765 -0.8138 C 0 0 0 0 0 0 5.1809 -4.0141 -0.8463 C 0 0 0 0 0 0 4.1371 -4.6894 -0.9820 O 0 0 0 0 0 0 12.0274 0.4989 0.2575 H 0 0 0 0 0 0 10.8531 0.0268 1.4799 H 0 0 0 0 0 0 10.7964 -0.6918 -0.1475 H 0 0 0 0 0 0 8.4285 2.9416 -1.0141 H 0 0 0 0 0 0 5.9598 2.7009 -1.0402 H 0 0 0 0 0 0 6.3084 -1.0475 1.0447 H 0 0 0 0 0 0 8.7346 -0.8416 1.0617 H 0 0 0 0 0 0 1.2130 -1.7380 -0.2105 H 0 0 0 0 0 0 -0.9172 2.0160 0.0542 H 0 0 0 0 0 0 1.2599 3.2182 0.1367 H 0 0 0 0 0 0 3.2500 -2.5202 0.2498 H 0 0 0 0 0 0 5.7539 -1.9008 -1.3107 H 0 0 0 0 0 0 6.3507 -4.4164 -0.6758 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04242601 > 2.72932 > 0.000104493 > 1 > ZINC04242601-867 $$$$ ZINC04243104 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8151 5.5053 0.0478 C 0 0 0 0 0 0 0.5227 4.0201 0.0110 C 0 0 0 0 0 0 -0.8056 3.5220 -0.0678 C 0 0 0 0 0 0 -1.0829 2.1753 -0.0915 C 0 0 0 0 0 0 -0.0248 1.2363 -0.0433 C 0 0 0 0 0 0 -0.0181 -0.0911 -0.0389 N 0 0 0 0 0 0 1.3230 -0.4768 0.0213 C 0 0 0 0 0 0 2.1298 0.6412 0.0417 C 0 0 0 0 0 0 1.2877 1.7440 0.0177 N 0 0 0 0 0 0 1.5408 3.0866 0.0520 C 0 0 0 0 0 0 3.5541 0.8111 0.1558 C 0 0 0 0 0 0 4.4801 0.0353 0.7450 C 0 0 0 0 0 0 5.9995 0.3429 0.7550 C 0 0 0 0 0 0 6.3111 1.5492 0.8651 O 0 0 0 0 0 0 1.6486 -1.9112 0.0164 C 0 0 0 0 0 0 2.8164 -2.3915 -0.6161 C 0 0 0 0 0 0 3.1202 -3.7674 -0.6163 C 0 0 0 0 0 0 2.2495 -4.6801 0.0068 C 0 0 0 0 0 0 1.0784 -4.2151 0.6331 C 0 0 0 0 0 0 0.7808 -2.8375 0.6375 C 0 0 0 0 0 0 2.5319 -6.0047 0.0007 F 0 0 0 0 0 0 0.9854 5.8813 -0.9613 H 0 0 0 0 0 0 -0.0172 6.0567 0.4860 H 0 0 0 0 0 0 1.7052 5.7100 0.6443 H 0 0 0 0 0 0 -1.6350 4.2221 -0.1043 H 0 0 0 0 0 0 -2.0978 1.8026 -0.1426 H 0 0 0 0 0 0 2.5885 3.3597 0.1237 H 0 0 0 0 0 0 3.9579 1.6899 -0.3274 H 0 0 0 0 0 0 4.1824 -0.8665 1.2542 H 0 0 0 0 0 0 3.4936 -1.6974 -1.0935 H 0 0 0 0 0 0 4.0256 -4.1175 -1.0891 H 0 0 0 0 0 0 0.4118 -4.9160 1.1111 H 0 0 0 0 0 0 -0.1173 -2.4819 1.1203 H 0 0 0 0 0 0 6.7504 -0.6422 0.5979 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04243104 > 13.1662 > 0.000127007 > 1 > ZINC04243104-868 $$$$ ZINC04243107 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7843 8.2966 2.9759 C 0 0 0 0 0 0 -4.1254 7.1522 2.2359 C 0 0 0 0 0 0 -2.8400 6.6726 2.6040 C 0 0 0 0 0 0 -2.2278 5.6331 1.9417 C 0 0 0 0 0 0 -2.8597 5.0345 0.8937 N 0 0 0 0 0 0 -4.1422 5.4423 0.4790 C 0 0 0 0 0 0 -4.7492 6.5191 1.1788 C 0 0 0 0 0 0 -4.5645 4.6996 -0.5379 N 0 0 0 0 0 0 -3.5440 3.7844 -0.8076 C 0 0 0 0 0 0 -2.4902 3.9920 0.0569 C 0 0 0 0 0 0 -1.2390 3.3083 0.2507 C 0 0 0 0 0 0 -0.8991 2.0287 0.0183 C 0 0 0 0 0 0 0.5178 1.4445 0.2519 C 0 0 0 0 0 0 1.1319 1.8845 1.2488 O 0 0 0 0 0 0 -3.7203 2.8328 -1.9151 C 0 0 0 0 0 0 -2.6229 2.4176 -2.7008 C 0 0 0 0 0 0 -2.8010 1.5060 -3.7605 C 0 0 0 0 0 0 -4.0845 1.0098 -4.0531 C 0 0 0 0 0 0 -5.1874 1.4223 -3.2830 C 0 0 0 0 0 0 -5.0050 2.3290 -2.2194 C 0 0 0 0 0 0 -4.2625 0.1411 -5.0769 F 0 0 0 0 0 0 -5.4247 7.9117 3.7699 H 0 0 0 0 0 0 -4.0363 8.9510 3.4244 H 0 0 0 0 0 0 -5.3944 8.8962 2.2999 H 0 0 0 0 0 0 -2.3134 7.1296 3.4372 H 0 0 0 0 0 0 -1.2534 5.2366 2.2079 H 0 0 0 0 0 0 -5.7343 6.8235 0.8486 H 0 0 0 0 0 0 -0.4281 3.9196 0.6216 H 0 0 0 0 0 0 -1.6349 1.3349 -0.3538 H 0 0 0 0 0 0 -1.6324 2.7901 -2.4804 H 0 0 0 0 0 0 -1.9494 1.1847 -4.3414 H 0 0 0 0 0 0 -6.1712 1.0406 -3.5081 H 0 0 0 0 0 0 -5.8520 2.6432 -1.6279 H 0 0 0 0 0 0 0.9168 0.6356 -0.6114 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04243107 > 13.7801 > 5.74452e-05 > 1 > ZINC04243107-869 $$$$ ZINC04243256 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.3198 1.6000 -5.7604 C 0 0 0 0 0 0 -5.5208 2.7881 -5.0091 O 0 0 0 0 0 0 -4.6177 3.0764 -4.0088 C 0 0 0 0 0 0 -4.8676 4.2227 -3.2296 C 0 0 0 0 0 0 -3.9982 4.5873 -2.1827 C 0 0 0 0 0 0 -2.8546 3.8119 -1.8927 C 0 0 0 0 0 0 -2.5981 2.6685 -2.6795 C 0 0 0 0 0 0 -3.4679 2.2997 -3.7238 C 0 0 0 0 0 0 -1.9557 4.1928 -0.7910 C 0 0 0 0 0 0 -1.1437 3.4068 0.0016 C 0 0 0 0 0 0 -0.4862 4.2806 0.8565 N 0 0 0 0 0 0 0.4223 4.1985 1.8724 C 0 0 0 0 0 0 0.7737 5.3973 2.4348 C 0 0 0 0 0 0 -0.1280 6.6503 1.6050 S 0 0 0 0 0 0 -0.9578 5.5334 0.5222 C 0 0 0 0 0 0 -1.8369 5.5436 -0.4387 N 0 0 0 0 0 0 -0.9184 1.9883 0.0037 C 0 0 0 0 0 0 0.2013 1.2943 0.2780 C 0 0 0 0 0 0 0.3023 -0.2490 0.2915 C 0 0 0 0 0 0 -0.2763 -0.8456 -0.6415 O 0 0 0 0 0 0 -4.3797 1.6326 -6.3127 H 0 0 0 0 0 0 -5.3326 0.7164 -5.1205 H 0 0 0 0 0 0 -6.1251 1.4925 -6.4867 H 0 0 0 0 0 0 -5.7385 4.8265 -3.4346 H 0 0 0 0 0 0 -4.2113 5.4669 -1.5936 H 0 0 0 0 0 0 -1.7241 2.0616 -2.4890 H 0 0 0 0 0 0 -3.2230 1.4123 -4.2864 H 0 0 0 0 0 0 0.7787 3.2163 2.1551 H 0 0 0 0 0 0 1.4591 5.6195 3.2394 H 0 0 0 0 0 0 -1.7883 1.3882 -0.2275 H 0 0 0 0 0 0 1.1181 1.8111 0.5026 H 0 0 0 0 0 0 0.9349 -0.7306 1.2544 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04243256 > 15.3637 > 0.000133509 > 1 > ZINC04243256-870 $$$$ ZINC04243552 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.6444 2.7371 -5.0867 C 0 0 0 0 0 0 -4.6894 3.1194 -3.9759 C 0 0 0 0 0 0 -4.9330 4.2630 -3.1891 C 0 0 0 0 0 0 -4.0419 4.6111 -2.1546 C 0 0 0 0 0 0 -2.8966 3.8262 -1.8915 C 0 0 0 0 0 0 -2.6577 2.6869 -2.6915 C 0 0 0 0 0 0 -3.5469 2.3338 -3.7249 C 0 0 0 0 0 0 -1.9773 4.1956 -0.8028 C 0 0 0 0 0 0 -1.1605 3.4013 -0.0229 C 0 0 0 0 0 0 -0.4857 4.2683 0.8257 N 0 0 0 0 0 0 0.4339 4.1775 1.8311 C 0 0 0 0 0 0 0.8022 5.3725 2.3908 C 0 0 0 0 0 0 -0.0984 6.6341 1.5735 S 0 0 0 0 0 0 -0.9508 5.5256 0.4996 C 0 0 0 0 0 0 -1.8421 5.5449 -0.4497 N 0 0 0 0 0 0 -0.9455 1.9807 -0.0247 C 0 0 0 0 0 0 0.1717 1.2794 0.2424 C 0 0 0 0 0 0 0.2658 -0.2644 0.2617 C 0 0 0 0 0 0 -0.3205 -0.8637 -0.6645 O 0 0 0 0 0 0 -5.3160 3.1736 -6.0299 H 0 0 0 0 0 0 -5.6852 1.6537 -5.2035 H 0 0 0 0 0 0 -6.6530 3.0911 -4.8732 H 0 0 0 0 0 0 -5.8022 4.8773 -3.3703 H 0 0 0 0 0 0 -4.2378 5.4863 -1.5530 H 0 0 0 0 0 0 -1.7840 2.0739 -2.5189 H 0 0 0 0 0 0 -3.3413 1.4538 -4.3170 H 0 0 0 0 0 0 0.7850 3.1921 2.1091 H 0 0 0 0 0 0 1.4989 5.5874 3.1876 H 0 0 0 0 0 0 -1.8214 1.3871 -0.2504 H 0 0 0 0 0 0 1.0932 1.7912 0.4583 H 0 0 0 0 0 0 0.9027 -0.7440 1.2228 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04243552 > 15.8003 > 0.00011366 > 1 > ZINC04243552-871 $$$$ ZINC04245079 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.7558 5.3465 -3.0716 C 0 0 0 0 0 0 -1.5235 6.4772 -2.0621 C 0 0 0 0 0 0 -2.2698 6.2730 -0.7820 C 0 0 0 0 0 0 -3.5417 6.6384 -0.5898 N 0 0 0 0 0 0 -3.8438 6.2692 0.7195 N 0 0 0 0 0 0 -2.7326 5.7041 1.2169 C 0 0 0 0 0 0 -1.7654 5.6457 0.2897 N 0 0 0 0 0 0 -0.4972 5.0323 0.4068 C 0 0 0 0 0 0 0.6117 5.8217 0.7744 C 0 0 0 0 0 0 1.8924 5.2498 0.8753 C 0 0 0 0 0 0 2.0762 3.8826 0.5993 C 0 0 0 0 0 0 0.9769 3.0814 0.2279 C 0 0 0 0 0 0 -0.3210 3.6502 0.1319 C 0 0 0 0 0 0 -1.4069 2.8205 -0.2375 C 0 0 0 0 0 0 -1.2050 1.4538 -0.5093 C 0 0 0 0 0 0 0.0844 0.8989 -0.4142 C 0 0 0 0 0 0 1.1730 1.7113 -0.0453 C 0 0 0 0 0 0 -2.5970 5.0025 2.8258 S 0 0 0 0 0 0 -2.9170 6.5317 3.7651 C 0 0 0 0 0 0 -1.9602 7.7142 3.6042 C 0 0 0 0 0 0 -1.0765 7.6499 2.7218 O 0 0 0 0 0 0 -2.8163 5.2488 -3.3057 H 0 0 0 0 0 0 -1.2204 5.5376 -4.0010 H 0 0 0 0 0 0 -1.4107 4.3915 -2.6761 H 0 0 0 0 0 0 -1.8458 7.4264 -2.4906 H 0 0 0 0 0 0 -0.4601 6.5868 -1.8497 H 0 0 0 0 0 0 0.4732 6.8705 1.0007 H 0 0 0 0 0 0 2.7267 5.8657 1.1766 H 0 0 0 0 0 0 3.0631 3.4529 0.6842 H 0 0 0 0 0 0 -2.4072 3.2226 -0.3096 H 0 0 0 0 0 0 -2.0446 0.8325 -0.7847 H 0 0 0 0 0 0 0.2376 -0.1505 -0.6181 H 0 0 0 0 0 0 2.1591 1.2780 0.0315 H 0 0 0 0 0 0 -3.9149 6.8878 3.5124 H 0 0 0 0 0 0 -2.9397 6.2752 4.8228 H 0 0 0 0 0 0 -2.1214 8.6717 4.3901 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04245079 > -2.09965 > 5.78105e-05 > 1 > ZINC04245079-872 $$$$ ZINC04245106 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.5754 3.8935 -1.8882 C 0 0 0 0 0 0 3.4063 3.9062 -0.3637 C 0 0 0 0 0 0 2.0573 4.2780 0.0226 N 0 0 0 0 0 0 0.9509 3.4675 0.0198 C 0 0 0 0 0 0 0.8164 2.1289 -0.3397 C 0 0 0 0 0 0 -0.4808 1.5796 -0.2347 C 0 0 0 0 0 0 -1.5794 2.3508 0.2075 C 0 0 0 0 0 0 -1.4325 3.7058 0.5746 C 0 0 0 0 0 0 -0.1483 4.2293 0.4716 C 0 0 0 0 0 0 0.3704 5.4522 0.7299 N 0 0 0 0 0 0 1.6781 5.4930 0.4604 C 0 0 0 0 0 0 2.1507 6.6827 0.7389 N 0 0 0 0 0 0 1.0299 7.4303 1.2124 N 0 0 0 0 0 0 -0.0526 6.6238 1.1763 C 0 0 0 0 0 0 -1.6689 7.0144 1.7528 S 0 0 0 0 0 0 -2.1248 8.1130 0.3747 C 0 0 0 0 0 0 -2.1748 7.5253 -1.0340 C 0 0 0 0 0 0 -1.9893 6.2956 -1.1616 O 0 0 0 0 0 0 3.3636 4.8768 -2.3109 H 0 0 0 0 0 0 4.5940 3.6240 -2.1666 H 0 0 0 0 0 0 2.8988 3.1794 -2.3582 H 0 0 0 0 0 0 4.1053 4.6145 0.0842 H 0 0 0 0 0 0 3.6355 2.9276 0.0586 H 0 0 0 0 0 0 1.6508 1.5416 -0.6907 H 0 0 0 0 0 0 -0.6410 0.5492 -0.5147 H 0 0 0 0 0 0 -2.5620 1.9050 0.2505 H 0 0 0 0 0 0 -2.2742 4.3118 0.8779 H 0 0 0 0 0 0 -3.1064 8.5335 0.5856 H 0 0 0 0 0 0 -1.4252 8.9480 0.3564 H 0 0 0 0 0 0 -2.4168 8.3218 -1.9645 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04245106 > 21.0264 > 9.88171e-05 > 1 > ZINC04245106-873 $$$$ ZINC04261507 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8010 0.9584 6.9701 C 0 0 0 0 0 0 2.5500 0.8921 8.1608 C 0 0 0 0 0 0 3.7187 0.1124 8.2156 C 0 0 0 0 0 0 4.1360 -0.5991 7.0769 C 0 0 0 0 0 0 3.3857 -0.5301 5.8872 C 0 0 0 0 0 0 2.2071 0.2487 5.8159 C 0 0 0 0 0 0 1.4212 0.3192 4.5696 C 0 0 0 0 0 0 0.0170 0.3511 4.5495 C 0 0 0 0 0 0 -0.6954 0.4135 3.4182 N 0 0 0 0 0 0 -0.0281 0.4607 2.2727 C 0 0 0 0 0 0 1.2934 0.4200 2.1637 N 0 0 0 0 0 0 2.0079 0.3609 3.2940 C 0 0 0 0 0 0 -0.7708 0.5324 1.0959 N 0 0 0 0 0 0 -0.1666 0.5054 -0.2444 C 0 0 0 0 0 0 -0.7325 1.5939 -1.1709 C 0 0 0 0 0 0 -2.2672 1.5153 -1.2596 C 0 0 0 0 0 0 -2.8496 1.5700 0.1642 C 0 0 0 0 0 0 -2.2399 0.4818 1.0627 C 0 0 0 0 0 0 -2.8421 2.6286 -2.1520 C 0 0 0 0 0 0 -2.1282 3.0432 -3.0913 O 0 0 0 0 0 0 4.6367 0.0287 9.6735 Cl 0 0 0 0 0 0 0.9128 1.5737 6.9518 H 0 0 0 0 0 0 2.2292 1.4424 9.0328 H 0 0 0 0 0 0 5.0323 -1.2002 7.1172 H 0 0 0 0 0 0 3.7234 -1.0942 5.0298 H 0 0 0 0 0 0 -0.5533 0.3158 5.4660 H 0 0 0 0 0 0 3.0811 0.3452 3.1746 H 0 0 0 0 0 0 -0.3502 -0.4765 -0.6800 H 0 0 0 0 0 0 0.9161 0.6206 -0.2081 H 0 0 0 0 0 0 -0.4381 2.5806 -0.8109 H 0 0 0 0 0 0 -0.2961 1.4916 -2.1654 H 0 0 0 0 0 0 -2.5489 0.5708 -1.7232 H 0 0 0 0 0 0 -2.6672 2.5554 0.5952 H 0 0 0 0 0 0 -3.9333 1.4508 0.1282 H 0 0 0 0 0 0 -2.6761 0.5785 2.0562 H 0 0 0 0 0 0 -2.5375 -0.5013 0.6983 H 0 0 0 0 0 0 -4.0004 3.0294 -1.9030 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC04261507 > -109.51 > 5.60406e-05 > 1 > ZINC04261507-874 $$$$ ZINC04271607 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.7042 1.8630 -3.3825 C 0 0 0 0 0 0 -2.8919 2.3553 -2.7907 C 0 0 0 0 0 0 -2.9802 2.5253 -1.3908 C 0 0 0 0 0 0 -1.8630 2.1935 -0.5999 C 0 0 0 0 0 0 -0.6994 1.7118 -1.1899 C 0 0 0 0 0 0 -0.5888 1.5356 -2.5805 C 0 0 0 0 0 0 0.3480 1.4539 -0.1499 C 0 0 0 0 0 0 -0.4298 1.7629 1.1447 C 0 0 0 0 0 0 -1.7411 2.2767 0.7375 N 0 0 0 0 0 0 -2.6095 2.9841 1.5643 C 0 0 0 0 0 0 -2.8840 2.7609 2.8662 C 0 0 0 0 0 0 -3.7855 3.5905 3.6545 C 0 0 0 0 0 0 -4.4423 4.5266 3.1885 O 0 0 0 0 0 0 -3.8419 3.1824 4.9411 N 0 0 0 0 0 0 -3.2117 2.0210 5.2601 C 0 0 0 0 0 0 -3.2595 1.1114 6.6664 S 0 0 0 0 0 0 -2.3094 1.4634 3.8892 S 0 0 0 0 0 0 -4.6248 3.9452 5.9325 C 0 0 0 0 0 0 -3.7202 4.9435 6.6554 C 0 0 0 0 0 0 -2.4945 4.9134 6.3971 O 0 0 0 0 0 0 -1.6499 1.7398 -4.4544 H 0 0 0 0 0 0 -3.7399 2.6046 -3.4112 H 0 0 0 0 0 0 -3.8876 2.8972 -0.9382 H 0 0 0 0 0 0 0.3239 1.1649 -3.0226 H 0 0 0 0 0 0 0.6996 0.4228 -0.1840 H 0 0 0 0 0 0 1.1905 2.1321 -0.2859 H 0 0 0 0 0 0 -0.5623 0.8510 1.7269 H 0 0 0 0 0 0 0.0973 2.4880 1.7666 H 0 0 0 0 0 0 -3.0506 3.8438 1.0760 H 0 0 0 0 0 0 -5.4330 4.5078 5.4649 H 0 0 0 0 0 0 -5.1101 3.3118 6.6733 H 0 0 0 0 0 0 -4.2759 5.7125 7.4652 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04271607 > -20.3767 > 7.74616e-05 > 1 > ZINC04271607-875 $$$$ ZINC04287830 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7073 -3.0490 0.1035 C 0 0 0 0 0 0 1.8309 -2.0530 0.1699 C 0 0 0 0 0 0 3.2196 -2.3870 0.4127 C 0 0 0 0 0 0 3.8537 -3.6406 0.5976 C 0 0 0 0 0 0 5.2403 -3.7567 0.8160 C 0 0 0 0 0 0 6.0456 -2.6052 0.8509 C 0 0 0 0 0 0 5.4566 -1.3413 0.6697 C 0 0 0 0 0 0 4.0701 -1.2369 0.4521 C 0 0 0 0 0 0 3.1450 0.2289 0.2043 S 0 0 0 0 0 0 1.6618 -0.6835 0.0625 C 0 0 0 0 0 0 0.4245 0.0775 -0.2013 C 0 0 0 0 0 0 -0.4579 -0.4004 -0.9235 O 0 0 0 0 0 0 0.3485 1.4951 0.2619 C 0 0 0 0 0 0 0.2668 2.4828 -0.7488 C 0 0 0 0 0 0 0.2496 3.8518 -0.4248 C 0 0 0 0 0 0 0.3116 4.2490 0.9212 C 0 0 0 0 0 0 0.3702 3.2755 1.9359 C 0 0 0 0 0 0 0.3716 1.8928 1.6338 C 0 0 0 0 0 0 0.3740 0.9134 2.7861 C 0 0 0 0 0 0 -0.0118 -0.2614 2.6069 O 0 0 0 0 0 0 0.3135 -3.1340 -0.9091 H 0 0 0 0 0 0 1.0151 -4.0414 0.4279 H 0 0 0 0 0 0 -0.1155 -2.7447 0.7533 H 0 0 0 0 0 0 3.2452 -4.5296 0.5814 H 0 0 0 0 0 0 5.6831 -4.7311 0.9630 H 0 0 0 0 0 0 7.1084 -2.6891 1.0271 H 0 0 0 0 0 0 6.0528 -0.4425 0.7061 H 0 0 0 0 0 0 0.2308 2.1814 -1.7858 H 0 0 0 0 0 0 0.1947 4.5936 -1.2071 H 0 0 0 0 0 0 0.3035 5.2960 1.1836 H 0 0 0 0 0 0 0.3985 3.5819 2.9725 H 0 0 0 0 0 0 0.7371 1.3251 3.9100 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04287830 > 15.0208 > 0.000149415 > 1 > ZINC04287830-876 $$$$ ZINC04294109 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.1417 1.6100 2.6980 C 0 0 0 0 0 0 3.5002 2.2110 1.4393 C 0 0 0 0 0 0 4.4724 2.1385 0.2508 C 0 0 0 0 0 0 2.1516 1.5187 1.1351 C 0 0 0 0 0 0 1.3280 2.1333 -0.0379 C 0 0 1 0 0 0 1.8634 1.8375 -0.9389 H 0 0 0 0 0 0 -0.0427 1.4555 -0.2183 C 0 0 0 0 0 0 -0.9791 2.1685 -0.6481 O 0 0 0 0 0 0 1.1241 3.6140 0.0436 N 0 0 0 0 0 0 0.5444 4.1706 1.1483 C 0 0 0 0 0 0 0.3512 3.5741 2.2125 O 0 0 0 0 0 0 0.1648 5.6328 1.1130 C 0 0 0 0 0 0 -0.4443 6.2562 2.2285 C 0 0 0 0 0 0 -0.8042 7.6132 2.2156 C 0 0 0 0 0 0 -0.5587 8.3830 1.0698 C 0 0 0 0 0 0 0.0430 7.8084 -0.0661 C 0 0 0 0 0 0 0.3992 6.4308 -0.0288 C 0 0 0 0 0 0 1.0057 5.7899 -1.1316 C 0 0 0 0 0 0 1.2462 6.5709 -2.2874 C 0 0 0 0 0 0 0.9026 7.9309 -2.3484 C 0 0 0 0 0 0 0.3040 8.5435 -1.2383 C 0 0 0 0 0 0 1.3893 4.3297 -1.0838 C 0 0 0 0 0 0 1.9852 3.8766 -2.0694 O 0 0 0 0 0 0 4.3587 0.5500 2.5623 H 0 0 0 0 0 0 5.0741 2.1157 2.9486 H 0 0 0 0 0 0 3.4750 1.7037 3.5560 H 0 0 0 0 0 0 3.3090 3.2623 1.6535 H 0 0 0 0 0 0 4.6727 1.1046 -0.0317 H 0 0 0 0 0 0 4.0693 2.6458 -0.6258 H 0 0 0 0 0 0 5.4245 2.6125 0.4884 H 0 0 0 0 0 0 1.5419 1.4690 2.0370 H 0 0 0 0 0 0 2.3417 0.4709 0.8960 H 0 0 0 0 0 0 -0.6460 5.6704 3.1148 H 0 0 0 0 0 0 -1.2720 8.0571 3.0820 H 0 0 0 0 0 0 -0.8402 9.4254 1.0612 H 0 0 0 0 0 0 1.7027 6.1083 -3.1516 H 0 0 0 0 0 0 1.0955 8.4984 -3.2469 H 0 0 0 0 0 0 0.0380 9.5887 -1.2888 H 0 0 0 0 0 0 -0.1254 0.2380 0.0451 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 M CHG 1 39 -1 M END > ZINC04294109 > 5_S_9_7_4_6 > -16.3941 > 5.71778e-05 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC04294109-877 $$$$ ZINC04300404 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.7509 8.9534 0.4807 C 0 0 0 0 0 0 -3.1786 7.5702 0.2350 C 0 0 0 0 0 0 -1.7796 7.3956 0.1825 C 0 0 0 0 0 0 -1.2259 6.1184 -0.0341 C 0 0 0 0 0 0 -2.0793 5.0136 -0.2155 C 0 0 0 0 0 0 -3.4795 5.1732 -0.1658 C 0 0 0 0 0 0 -4.0318 6.4551 0.0610 C 0 0 0 0 0 0 -5.7506 6.6615 0.1237 Cl 0 0 0 0 0 0 -4.3720 3.9616 -0.3570 C 0 0 0 0 0 0 0.1342 5.9548 -0.0960 O 0 0 0 0 0 0 0.7920 5.7091 1.0851 C 0 0 0 0 0 0 1.3003 4.4335 1.4444 C 0 0 0 0 0 0 1.9457 4.3230 2.6920 C 0 0 0 0 0 0 2.0738 5.4555 3.5187 C 0 0 0 0 0 0 1.5464 6.6692 3.0588 C 0 0 0 0 0 0 0.9231 6.8073 1.8775 N 0 0 0 0 0 0 1.1856 3.2091 0.5739 C 0 0 0 0 0 0 0.7195 3.2944 -0.5814 O 0 0 0 0 0 0 -4.3808 9.2556 -0.3561 H 0 0 0 0 0 0 -4.3551 8.9557 1.3881 H 0 0 0 0 0 0 -2.9613 9.6958 0.5974 H 0 0 0 0 0 0 -1.1108 8.2325 0.3187 H 0 0 0 0 0 0 -1.6408 4.0405 -0.3928 H 0 0 0 0 0 0 -5.0192 4.1001 -1.2229 H 0 0 0 0 0 0 -3.7821 3.0580 -0.5159 H 0 0 0 0 0 0 -4.9951 3.8072 0.5239 H 0 0 0 0 0 0 2.3478 3.3745 3.0179 H 0 0 0 0 0 0 2.5669 5.3870 4.4752 H 0 0 0 0 0 0 1.6274 7.5614 3.6617 H 0 0 0 0 0 0 1.5726 2.1161 1.0454 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04300404 > -14.1083 > 5.46262e-05 > 1 > ZINC04300404-878 $$$$ ZINC04300657 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.9285 -0.8755 0.0392 C 0 0 0 0 0 0 -5.4546 -0.0702 1.1070 O 0 0 0 0 0 0 -4.1547 0.3856 1.0519 C 0 0 0 0 0 0 -3.2652 0.1271 -0.0193 C 0 0 0 0 0 0 -1.9509 0.6336 0.0030 C 0 0 0 0 0 0 -1.4918 1.4083 1.0962 C 0 0 0 0 0 0 -2.3823 1.6622 2.1634 C 0 0 0 0 0 0 -3.6974 1.1583 2.1364 C 0 0 0 0 0 0 -1.8571 2.6220 3.5527 S 0 0 0 0 0 0 -1.0101 1.4489 4.6033 C 0 0 0 0 0 0 -0.3115 1.7955 5.7948 C 0 0 0 0 0 0 0.3700 0.7594 6.4640 C 0 0 0 0 0 0 0.3199 -0.5571 5.9692 C 0 0 0 0 0 0 -0.4186 -0.7900 4.8034 C 0 0 0 0 0 0 -1.0652 0.1745 4.1318 N 0 0 0 0 0 0 -0.2408 3.1767 6.3931 C 0 0 0 0 0 0 -1.1607 4.0002 6.2105 O 0 0 0 0 0 0 -0.2206 1.9382 1.1710 O 0 0 0 0 0 0 0.7684 1.4432 0.2849 C 0 0 0 0 0 0 -5.3428 -1.7905 -0.0597 H 0 0 0 0 0 0 -6.9603 -1.1644 0.2382 H 0 0 0 0 0 0 -5.9147 -0.3314 -0.9060 H 0 0 0 0 0 0 -3.5666 -0.4566 -0.8744 H 0 0 0 0 0 0 -1.3097 0.4196 -0.8364 H 0 0 0 0 0 0 -4.3560 1.3651 2.9665 H 0 0 0 0 0 0 0.9233 0.9687 7.3683 H 0 0 0 0 0 0 0.8313 -1.3583 6.4784 H 0 0 0 0 0 0 -0.4875 -1.7858 4.3913 H 0 0 0 0 0 0 0.8414 0.3560 0.3347 H 0 0 0 0 0 0 1.7378 1.8525 0.5690 H 0 0 0 0 0 0 0.5693 1.7488 -0.7426 H 0 0 0 0 0 0 0.7354 3.4359 7.1342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04300657 > -3.11669 > 0.000156466 > 1 > ZINC04300657-879 $$$$ ZINC04300669 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.9604 7.6416 -0.9587 C 0 0 0 0 0 0 -3.7819 6.8865 -0.3814 C 0 0 0 0 0 0 -3.9298 6.1405 0.8066 C 0 0 0 0 0 0 -2.8308 5.4406 1.3422 C 0 0 0 0 0 0 -1.5804 5.4761 0.6924 C 0 0 0 0 0 0 -1.4315 6.2299 -0.4894 C 0 0 0 0 0 0 -2.5283 6.9315 -1.0263 C 0 0 0 0 0 0 -0.5075 4.8071 1.2246 O 0 0 0 0 0 0 -0.2113 3.5610 0.7238 C 0 0 0 0 0 0 1.0592 3.2637 0.1781 C 0 0 0 0 0 0 1.2817 1.9538 -0.2971 C 0 0 0 0 0 0 0.2531 1.0005 -0.1905 C 0 0 0 0 0 0 -0.9638 1.3939 0.3847 C 0 0 0 0 0 0 -1.1990 2.6380 0.8374 N 0 0 0 0 0 0 2.1377 4.3011 0.0500 C 0 0 0 0 0 0 1.8848 5.4595 -0.2795 O 0 0 0 0 0 0 3.3690 3.8694 0.3168 N 0 0 0 0 0 0 4.6044 4.4269 -0.1934 C 0 0 0 0 0 0 5.3543 3.2378 -0.7966 C 0 0 0 0 0 0 4.9205 2.0919 -0.5118 O 0 0 0 0 0 0 -4.9850 8.6571 -0.5632 H 0 0 0 0 0 0 -4.8906 7.6962 -2.0454 H 0 0 0 0 0 0 -5.8997 7.1492 -0.7061 H 0 0 0 0 0 0 -4.8829 6.0987 1.3122 H 0 0 0 0 0 0 -2.9409 4.8624 2.2476 H 0 0 0 0 0 0 -0.4698 6.2690 -0.9815 H 0 0 0 0 0 0 -2.3966 7.5031 -1.9332 H 0 0 0 0 0 0 2.2280 1.6775 -0.7429 H 0 0 0 0 0 0 0.4022 -0.0085 -0.5441 H 0 0 0 0 0 0 -1.7742 0.6872 0.4852 H 0 0 0 0 0 0 3.5326 2.8685 0.4208 H 0 0 0 0 0 0 4.4362 5.1832 -0.9611 H 0 0 0 0 0 0 5.1916 4.8667 0.6110 H 0 0 0 0 0 0 6.3357 3.4864 -1.5234 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04300669 > -57.9774 > 9.51542e-05 > 1 > ZINC04300669-880 $$$$ ZINC04324142 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.1998 -8.8998 0.0044 C 0 0 0 0 0 0 2.8816 -8.3793 0.0874 O 0 0 0 0 0 0 2.7283 -7.0091 0.1657 C 0 0 0 0 0 0 3.8123 -6.1000 0.1733 C 0 0 0 0 0 0 3.6178 -4.7036 0.2538 C 0 0 0 0 0 0 2.2835 -4.2028 0.3244 C 0 0 0 0 0 0 1.1994 -5.1146 0.3261 C 0 0 0 0 0 0 1.4102 -6.5126 0.2437 C 0 0 0 0 0 0 0.3878 -7.4421 0.2372 O 0 0 0 0 0 0 -0.9509 -6.9722 0.2715 C 0 0 0 0 0 0 2.0953 -2.7939 0.4084 N 0 0 0 0 0 0 1.0088 -2.0157 0.2927 C 0 0 0 0 0 0 -0.1515 -2.4242 0.2055 O 0 0 0 0 0 0 1.2728 -0.5345 0.3692 C 0 0 0 0 0 0 0.2602 0.3350 0.8352 C 0 0 0 0 0 0 0.4804 1.7256 0.8973 C 0 0 0 0 0 0 1.7150 2.2626 0.4873 C 0 0 0 0 0 0 2.7270 1.4083 0.0116 C 0 0 0 0 0 0 2.5066 0.0181 -0.0534 C 0 0 0 0 0 0 1.9818 3.9658 0.5630 Cl 0 0 0 0 0 0 4.8455 -3.8097 0.2589 C 0 0 0 0 0 0 4.7047 -2.5659 0.3536 O 0 0 0 0 0 0 4.1539 -9.9868 -0.0539 H 0 0 0 0 0 0 4.7139 -8.5429 -0.8892 H 0 0 0 0 0 0 4.7867 -8.6414 0.8870 H 0 0 0 0 0 0 4.8312 -6.4505 0.1182 H 0 0 0 0 0 0 0.1956 -4.7372 0.3979 H 0 0 0 0 0 0 -1.1728 -6.3363 -0.5867 H 0 0 0 0 0 0 -1.6306 -7.8231 0.2353 H 0 0 0 0 0 0 -1.1571 -6.4246 1.1920 H 0 0 0 0 0 0 3.0044 -2.3170 0.4703 H 0 0 0 0 0 0 -0.6911 -0.0713 1.1482 H 0 0 0 0 0 0 -0.2980 2.3805 1.2586 H 0 0 0 0 0 0 3.6768 1.8140 -0.3044 H 0 0 0 0 0 0 3.3003 -0.6155 -0.4279 H 0 0 0 0 0 0 5.9759 -4.3359 0.1676 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04324142 > 10.8145 > 9.1907e-05 > 1 > ZINC04324142-881 $$$$ ZINC04336904 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.6841 3.3989 -0.0767 C 0 0 0 0 0 0 1.2350 1.9676 -0.0643 C 0 0 0 0 0 0 -0.0884 1.4385 -0.0112 C 0 0 0 0 0 0 0.0469 0.0854 -0.0229 C 0 0 0 0 0 0 1.4002 -0.1483 -0.0807 N 0 0 0 0 0 0 1.7955 -1.0755 -0.1014 H 0 0 0 0 0 0 2.1449 0.9873 -0.1068 N 0 0 0 0 0 0 -0.8803 -0.9453 0.0113 N 0 0 0 0 0 0 -0.6086 -2.2424 -0.0059 N 0 0 0 0 0 0 -1.6228 -3.0281 0.0331 C 0 0 0 0 0 0 -1.5466 -4.5058 0.0233 C 0 0 0 0 0 0 -2.7885 -5.1833 0.0723 C 0 0 0 0 0 0 -2.8577 -6.5891 0.0690 C 0 0 0 0 0 0 -1.6760 -7.3464 0.0160 C 0 0 0 0 0 0 -0.4326 -6.6915 -0.0331 C 0 0 0 0 0 0 -0.3507 -5.2833 -0.0303 C 0 0 0 0 0 0 1.2456 -4.6126 -0.0942 Cl 0 0 0 0 0 0 -1.3874 2.1920 0.0466 C 0 0 0 0 0 0 -2.4514 1.5268 0.0882 O 0 0 0 0 0 0 1.3372 3.9150 0.8182 H 0 0 0 0 0 0 2.7689 3.4846 -0.1218 H 0 0 0 0 0 0 1.2637 3.9228 -0.9349 H 0 0 0 0 0 0 -1.8197 -0.5365 0.0525 H 0 0 0 0 0 0 -2.6235 -2.5924 0.0770 H 0 0 0 0 0 0 -3.7102 -4.6198 0.1135 H 0 0 0 0 0 0 -3.8183 -7.0826 0.1070 H 0 0 0 0 0 0 -1.7209 -8.4258 0.0131 H 0 0 0 0 0 0 0.4766 -7.2728 -0.0739 H 0 0 0 0 0 0 -1.3706 3.4433 0.0515 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04336904 > 31.6042 > 0.000141411 > 1 > ZINC04336904-882 $$$$ ZINC04336904 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.4986 3.4831 -0.2484 C 0 0 0 0 0 0 1.1650 2.0299 -0.1683 C 0 0 0 0 0 0 -0.0095 1.3669 0.0486 C 0 0 0 0 0 0 0.3182 -0.0170 0.0114 C 0 0 0 0 0 0 1.6125 -0.2259 -0.2169 N 0 0 0 0 0 0 3.0897 1.1868 -0.4969 H 0 0 0 0 0 0 2.1104 1.0299 -0.3218 N 0 0 0 0 0 0 -0.5956 -0.9822 0.1880 N 0 0 0 0 0 0 -0.4077 -2.2924 0.0877 N 0 0 0 0 0 0 -1.4617 -3.0097 0.2348 C 0 0 0 0 0 0 -1.4928 -4.4832 0.1379 C 0 0 0 0 0 0 -2.7588 -5.0564 -0.1285 C 0 0 0 0 0 0 -2.9197 -6.4491 -0.2539 C 0 0 0 0 0 0 -1.8083 -7.2964 -0.1094 C 0 0 0 0 0 0 -0.5442 -6.7444 0.1658 C 0 0 0 0 0 0 -0.3720 -5.3503 0.2952 C 0 0 0 0 0 0 1.2262 -4.8061 0.6789 Cl 0 0 0 0 0 0 -1.3673 1.9766 0.2759 C 0 0 0 0 0 0 -2.3434 1.2082 0.4539 O 0 0 0 0 0 0 1.2296 3.9830 0.6824 H 0 0 0 0 0 0 2.5585 3.6478 -0.4360 H 0 0 0 0 0 0 0.9274 3.9572 -1.0469 H 0 0 0 0 0 0 -1.5128 -0.5431 0.3431 H 0 0 0 0 0 0 -2.4174 -2.5148 0.4223 H 0 0 0 0 0 0 -3.6231 -4.4183 -0.2494 H 0 0 0 0 0 0 -3.8956 -6.8628 -0.4635 H 0 0 0 0 0 0 -1.9234 -8.3661 -0.2048 H 0 0 0 0 0 0 0.3098 -7.3939 0.2867 H 0 0 0 0 0 0 -1.4793 3.2239 0.2781 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04336904 > 31.944 > 0.000155245 > 1 > ZINC04336904-883 $$$$ ZINC04342997 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.8762 5.1796 -0.0171 C 0 0 0 0 0 0 2.1263 3.9790 -0.9218 C 0 0 0 0 0 0 2.9007 4.1275 -1.8697 O 0 0 0 0 0 0 1.5420 2.6525 -0.5542 C 0 0 0 0 0 0 2.3527 1.5225 -0.8239 C 0 0 0 0 0 0 1.9013 0.2167 -0.5575 C 0 0 0 0 0 0 0.6131 0.0189 -0.0349 C 0 0 0 0 0 0 -0.2160 1.1259 0.2147 C 0 0 0 0 0 0 0.2283 2.4421 -0.0347 C 0 0 0 0 0 0 -0.9162 3.7672 0.2630 S 0 0 0 0 0 0 -1.4267 3.4457 1.9375 C 0 0 0 0 0 0 -0.5255 3.8551 2.9455 C 0 0 0 0 0 0 -0.8316 3.6980 4.3083 C 0 0 0 0 0 0 -2.0609 3.1331 4.6810 C 0 0 0 0 0 0 -2.9692 2.7254 3.6870 C 0 0 0 0 0 0 -2.6796 2.8599 2.3066 C 0 0 0 0 0 0 -3.7325 2.3700 1.3336 C 0 0 0 0 0 0 -3.4230 2.0205 0.1747 O 0 0 0 0 0 0 1.7376 4.8578 1.0127 H 0 0 0 0 0 0 2.7258 5.8600 -0.0545 H 0 0 0 0 0 0 0.9887 5.7199 -0.3452 H 0 0 0 0 0 0 3.3394 1.6566 -1.2444 H 0 0 0 0 0 0 2.5353 -0.6320 -0.7681 H 0 0 0 0 0 0 0.2432 -0.9773 0.1578 H 0 0 0 0 0 0 -1.2191 0.9594 0.5817 H 0 0 0 0 0 0 0.4138 4.3037 2.6676 H 0 0 0 0 0 0 -0.1294 4.0176 5.0630 H 0 0 0 0 0 0 -2.3155 3.0111 5.7231 H 0 0 0 0 0 0 -3.9148 2.2907 3.9796 H 0 0 0 0 0 0 -4.9094 2.2622 1.7505 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04342997 > 40.2976 > 8.15978e-05 > 1 > ZINC04342997-884 $$$$ ZINC04361609 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 9.2510 3.4841 0.0653 C 0 0 0 0 0 0 9.7253 2.1893 -0.2216 C 0 0 0 0 0 0 8.8301 1.1018 -0.2479 C 0 0 0 0 0 0 7.4601 1.3039 0.0102 C 0 0 0 0 0 0 6.9862 2.6019 0.3004 C 0 0 0 0 0 0 7.8821 3.6890 0.3268 C 0 0 0 0 0 0 6.3744 -0.0893 -0.0338 S 0 0 0 0 0 0 4.6654 0.5467 0.0138 C 0 0 0 0 0 0 3.5876 -0.5414 -0.0963 C 0 0 0 0 0 0 3.8977 -1.7320 -0.1805 O 0 0 0 0 0 0 2.1866 -0.1289 -0.0933 C 0 0 0 0 0 0 1.0561 -0.9044 -0.0775 C 0 0 0 0 0 0 -0.1442 -0.1327 -0.0593 C 0 0 0 0 0 0 0.0828 1.2204 -0.0742 C 0 0 0 0 0 0 1.7905 1.5726 -0.1098 S 0 0 0 0 0 0 -0.9312 2.3244 -0.0565 C 0 0 0 0 0 0 -1.0038 3.0217 1.3021 C 0 0 0 0 0 0 -0.1541 3.9101 1.5349 O 0 0 0 0 0 0 9.9357 4.3198 0.0869 H 0 0 0 0 0 0 10.7745 2.0282 -0.4209 H 0 0 0 0 0 0 9.1922 0.1080 -0.4672 H 0 0 0 0 0 0 5.9437 2.7850 0.5098 H 0 0 0 0 0 0 7.5152 4.6804 0.5503 H 0 0 0 0 0 0 4.5330 1.2537 -0.8046 H 0 0 0 0 0 0 4.5101 1.0858 0.9481 H 0 0 0 0 0 0 1.0538 -1.9842 -0.0628 H 0 0 0 0 0 0 -1.1250 -0.5838 -0.0242 H 0 0 0 0 0 0 -0.6870 3.0710 -0.8111 H 0 0 0 0 0 0 -1.9198 1.9390 -0.3036 H 0 0 0 0 0 0 -1.9205 2.6665 2.0747 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04361609 > 9.00264 > 0.000105347 > 1 > ZINC04361609-885 $$$$ ZINC04366981 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.0034 4.4013 -0.0785 C 0 0 0 0 0 0 -3.2874 5.1107 1.4298 S 0 0 0 0 0 0 -1.5682 5.3436 1.0529 C 0 0 0 0 0 0 -1.1266 6.6827 1.0131 C 0 0 0 0 0 0 0.2091 6.9980 0.7118 C 0 0 0 0 0 0 1.1222 5.9649 0.4496 C 0 0 0 0 0 0 0.6961 4.6249 0.4961 C 0 0 0 0 0 0 -0.6490 4.2807 0.7949 C 0 0 0 0 0 0 -1.0164 2.8202 0.8532 C 0 0 0 0 0 0 -1.8662 2.3825 1.6361 O 0 0 0 0 0 0 -0.1522 1.8484 0.1090 C 0 0 0 0 0 0 0.4920 0.8614 0.8943 C 0 0 0 0 0 0 1.3813 -0.0631 0.3167 C 0 0 0 0 0 0 1.6388 -0.0119 -1.0630 C 0 0 0 0 0 0 0.9895 0.9495 -1.8591 C 0 0 0 0 0 0 0.0773 1.8765 -1.3012 C 0 0 0 0 0 0 -0.6197 2.8325 -2.2397 C 0 0 0 0 0 0 -1.7087 3.3437 -1.9059 O 0 0 0 0 0 0 -5.0909 4.4222 -0.0322 H 0 0 0 0 0 0 -3.6784 4.9627 -0.9551 H 0 0 0 0 0 0 -3.6892 3.3661 -0.2082 H 0 0 0 0 0 0 -1.8320 7.4776 1.2021 H 0 0 0 0 0 0 0.5265 8.0288 0.6687 H 0 0 0 0 0 0 2.1477 6.1947 0.2003 H 0 0 0 0 0 0 1.4242 3.8560 0.2828 H 0 0 0 0 0 0 0.3079 0.8239 1.9587 H 0 0 0 0 0 0 1.8675 -0.8050 0.9320 H 0 0 0 0 0 0 2.3218 -0.7127 -1.5187 H 0 0 0 0 0 0 1.1724 0.9761 -2.9246 H 0 0 0 0 0 0 -0.0903 3.0635 -3.3485 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04366981 > 16.1234 > 9.34986e-05 > 1 > ZINC04366981-886 $$$$ ZINC04367375 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.6644 4.3602 -1.3839 C 0 0 0 0 0 0 -3.4638 4.8589 -0.8258 O 0 0 0 0 0 0 -3.1505 4.5255 0.4356 C 0 0 0 0 0 0 -3.9491 4.0637 1.2559 O 0 0 0 0 0 0 -1.7549 4.9144 0.7671 C 0 0 0 0 0 0 -1.3752 6.2622 0.5672 C 0 0 0 0 0 0 -0.0813 6.7051 0.9026 C 0 0 0 0 0 0 0.8493 5.7996 1.4427 C 0 0 0 0 0 0 0.4883 4.4522 1.6291 C 0 0 0 0 0 0 -0.8008 3.9958 1.2810 C 0 0 0 0 0 0 -1.1469 2.2674 1.4724 S 0 0 0 0 0 0 -0.1253 1.5832 0.1870 C 0 0 0 0 0 0 1.1654 1.1689 0.5834 C 0 0 0 0 0 0 2.0960 0.6850 -0.3533 C 0 0 0 0 0 0 1.7418 0.6152 -1.7104 C 0 0 0 0 0 0 0.4537 1.0121 -2.1152 C 0 0 0 0 0 0 -0.5060 1.4814 -1.1870 C 0 0 0 0 0 0 -1.8697 1.8352 -1.7307 C 0 0 0 0 0 0 -2.8939 1.6472 -1.0413 O 0 0 0 0 0 0 -4.7421 3.2800 -1.2572 H 0 0 0 0 0 0 -5.5309 4.8254 -0.9141 H 0 0 0 0 0 0 -4.6912 4.5741 -2.4518 H 0 0 0 0 0 0 -2.0899 6.9614 0.1578 H 0 0 0 0 0 0 0.1936 7.7375 0.7446 H 0 0 0 0 0 0 1.8436 6.1316 1.7003 H 0 0 0 0 0 0 1.2106 3.7539 2.0227 H 0 0 0 0 0 0 1.4438 1.2376 1.6236 H 0 0 0 0 0 0 3.0792 0.3777 -0.0316 H 0 0 0 0 0 0 2.4470 0.2534 -2.4434 H 0 0 0 0 0 0 0.1746 0.9482 -3.1577 H 0 0 0 0 0 0 -1.9446 2.2591 -2.9078 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04367375 > 38.4515 > 0.000107729 > 1 > ZINC04367375-887 $$$$ ZINC04393387 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5734 1.1106 -0.6317 C 0 0 0 0 0 0 0.8244 1.9484 0.4716 C 0 0 0 0 0 0 0.4652 3.3120 0.4264 C 0 0 0 0 0 0 -0.1588 3.7631 -0.7724 C 0 0 0 0 0 0 -0.4037 2.9605 -1.8368 N 0 0 0 0 0 0 -0.0381 1.6716 -1.7596 C 0 0 0 0 0 0 -0.7634 5.3980 -1.0943 S 0 0 0 0 0 0 -2.0797 5.6551 0.1260 C 0 0 0 0 0 0 -2.4538 7.1279 0.1720 C 0 0 0 0 0 0 -1.5876 8.0108 0.8626 C 0 0 0 0 0 0 -1.9232 9.3726 0.9057 C 0 0 0 0 0 0 -3.0615 9.8550 0.2957 C 0 0 0 0 0 0 -3.9383 9.0079 -0.3984 C 0 0 0 0 0 0 -3.6277 7.6297 -0.4602 C 0 0 0 0 0 0 -4.7103 6.5895 -1.3186 Cl 0 0 0 0 0 0 -3.1488 11.1968 0.4867 O 0 0 0 0 0 0 -2.0150 11.5486 1.2380 C 0 0 0 0 0 0 -1.2591 10.3967 1.4990 O 0 0 0 0 0 0 0.7745 4.1614 1.6352 C 0 0 0 0 0 0 0.7135 5.4065 1.5808 O 0 0 0 0 0 0 0.8494 0.0682 -0.6067 H 0 0 0 0 0 0 1.3016 1.5374 1.3496 H 0 0 0 0 0 0 -0.2463 1.0632 -2.6271 H 0 0 0 0 0 0 -2.9248 5.0146 -0.1183 H 0 0 0 0 0 0 -1.7451 5.3460 1.1148 H 0 0 0 0 0 0 -0.6868 7.6387 1.3360 H 0 0 0 0 0 0 -4.8242 9.3986 -0.8739 H 0 0 0 0 0 0 -1.4078 12.2588 0.6761 H 0 0 0 0 0 0 -2.3236 12.0003 2.1811 H 0 0 0 0 0 0 1.0934 3.5739 2.6929 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04393387 > -11.6322 > 0.000146772 > 1 > ZINC04393387-888 $$$$ ZINC04394147 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5301 4.0081 5.3783 C 0 0 0 0 0 0 -2.6877 2.7135 4.8178 O 0 0 0 0 0 0 -1.9966 2.4282 3.6594 C 0 0 0 0 0 0 -2.2554 1.1849 3.0482 C 0 0 0 0 0 0 -1.5987 0.8141 1.8585 C 0 0 0 0 0 0 -0.6629 1.6847 1.2647 C 0 0 0 0 0 0 -0.3941 2.9270 1.8716 C 0 0 0 0 0 0 -1.0556 3.3004 3.0570 C 0 0 0 0 0 0 0.0553 1.2809 -0.0169 C 0 0 0 0 0 0 -0.5957 1.8065 -1.3203 C 0 0 2 0 0 0 -1.6651 1.6013 -1.2718 H 0 0 0 0 0 0 -0.0268 1.0966 -2.5538 C 0 0 0 0 0 0 1.3504 1.1889 -2.8772 C 0 0 0 0 0 0 1.8776 0.5103 -3.9954 C 0 0 0 0 0 0 1.0157 -0.2678 -4.7890 C 0 0 0 0 0 0 -0.3447 -0.3662 -4.4774 C 0 0 0 0 0 0 -0.8783 0.3093 -3.3641 C 0 0 0 0 0 0 -1.0874 -1.1237 -5.2882 N 0 0 0 0 0 0 0.0215 -1.6694 -6.4332 S 0 0 0 0 0 0 1.4306 -0.9396 -5.8656 N 0 0 0 0 0 0 -0.4362 3.3319 -1.5001 C 0 0 0 0 0 0 0.6475 3.8564 -1.1493 O 0 0 0 0 0 0 -1.5032 4.1776 5.7047 H 0 0 0 0 0 0 -2.8179 4.7867 4.6703 H 0 0 0 0 0 0 -3.1739 4.1028 6.2524 H 0 0 0 0 0 0 -2.9731 0.5130 3.4931 H 0 0 0 0 0 0 -1.8182 -0.1375 1.3983 H 0 0 0 0 0 0 0.3094 3.6066 1.4081 H 0 0 0 0 0 0 -0.8232 4.2675 3.4732 H 0 0 0 0 0 0 0.0929 0.1929 -0.0554 H 0 0 0 0 0 0 1.0940 1.6084 0.0425 H 0 0 0 0 0 0 1.9976 1.8053 -2.2677 H 0 0 0 0 0 0 2.9258 0.5992 -4.2371 H 0 0 0 0 0 0 -1.9309 0.2355 -3.1338 H 0 0 0 0 0 0 -1.4051 3.9522 -1.9921 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04394147 > 10_R_21_12_9_11 > 19.4601 > 0.000121249 > 1 > 10_R_21_12_9_11 > 10_R_21_12_9_11 > ZINC04394147-889 $$$$ ZINC04395576 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1218 -1.3282 -1.6458 C 0 0 0 0 0 0 -1.9241 0.1190 -1.4688 N 0 0 0 0 0 0 -2.4560 0.7621 -0.2373 C 0 0 2 0 0 0 -3.4488 1.0830 -0.5532 H 0 0 0 0 0 0 -1.7204 2.0799 0.1522 C 0 0 2 0 0 0 -2.3348 2.6174 0.8749 H 0 0 0 0 0 0 -1.5350 2.9555 -1.0795 C 0 0 0 0 0 0 -1.5181 4.3620 -0.9595 C 0 0 0 0 0 0 -1.3662 5.1682 -2.1029 C 0 0 0 0 0 0 -1.2304 4.5708 -3.3702 C 0 0 0 0 0 0 -1.2437 3.1672 -3.4916 C 0 0 0 0 0 0 -1.4001 2.3472 -2.3504 C 0 0 0 0 0 0 -1.3912 0.8430 -2.4874 C 0 0 0 0 0 0 -1.0158 0.3336 -3.5503 O 0 0 0 0 0 0 -0.3301 1.8840 0.7934 C 0 0 0 0 0 0 0.4428 1.0422 0.2824 O 0 0 0 0 0 0 -2.7019 -0.1599 0.9694 C 0 0 0 0 0 0 -3.9423 -0.1018 1.6433 C 0 0 0 0 0 0 -4.1949 -0.9348 2.7506 C 0 0 0 0 0 0 -3.2061 -1.8330 3.1949 C 0 0 0 0 0 0 -1.9624 -1.8920 2.5385 C 0 0 0 0 0 0 -1.7103 -1.0551 1.4352 C 0 0 0 0 0 0 -0.7605 -3.0034 3.0849 Cl 0 0 0 0 0 0 -2.9820 -1.6987 -1.0901 H 0 0 0 0 0 0 -2.2948 -1.6019 -2.6873 H 0 0 0 0 0 0 -1.2329 -1.8612 -1.3078 H 0 0 0 0 0 0 -1.5997 4.8149 0.0188 H 0 0 0 0 0 0 -1.3401 6.2427 -2.0020 H 0 0 0 0 0 0 -1.1016 5.1864 -4.2475 H 0 0 0 0 0 0 -1.1224 2.7133 -4.4646 H 0 0 0 0 0 0 -4.7040 0.5903 1.3155 H 0 0 0 0 0 0 -5.1441 -0.8804 3.2618 H 0 0 0 0 0 0 -3.3936 -2.4725 4.0438 H 0 0 0 0 0 0 -0.7441 -1.0892 0.9500 H 0 0 0 0 0 0 -0.0674 2.5954 1.7886 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04395576 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > 36.6038 > 0.000130214 > 1 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > 3_R_2_17_5_4 > 5_S_15_3_7_6 > ZINC04395576-890 $$$$ ZINC04443545 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4789 3.1446 0.6645 C 0 0 0 0 0 0 2.2708 3.8077 0.1681 N 0 0 0 0 0 0 1.1285 3.0860 0.0437 C 0 0 0 0 0 0 0.9950 1.6797 -0.0054 C 0 0 0 0 0 0 -0.2944 1.1143 -0.1290 C 0 0 0 0 0 0 -1.4396 1.9405 -0.2078 C 0 0 0 0 0 0 -1.3059 3.3446 -0.1706 C 0 0 0 0 0 0 -0.0134 3.8806 -0.0460 C 0 0 0 0 0 0 0.3813 5.5629 -0.0195 S 0 0 0 0 0 0 2.1632 5.2136 0.0223 C 0 0 0 0 0 0 3.0621 6.1455 -0.0910 N 0 0 0 0 0 0 4.4029 5.6828 -0.2159 N 0 0 0 0 0 0 5.2678 6.6008 -0.0645 C 0 0 0 0 0 0 6.7315 6.3944 -0.1179 C 0 0 0 0 0 0 7.2870 5.1172 -0.3617 C 0 0 0 0 0 0 8.6850 4.9393 -0.3986 C 0 0 0 0 0 0 9.5537 6.0326 -0.1933 C 0 0 0 0 0 0 8.9995 7.3082 0.0466 C 0 0 0 0 0 0 7.6018 7.4883 0.0840 C 0 0 0 0 0 0 11.0466 5.8414 -0.2282 C 0 0 0 0 0 0 11.7827 6.8364 -0.0421 O 0 0 0 0 0 0 4.1632 2.9403 -0.1594 H 0 0 0 0 0 0 3.9958 3.7751 1.3889 H 0 0 0 0 0 0 3.2690 2.2098 1.1812 H 0 0 0 0 0 0 1.8580 1.0324 0.0380 H 0 0 0 0 0 0 -0.4041 0.0400 -0.1680 H 0 0 0 0 0 0 -2.4196 1.4961 -0.3052 H 0 0 0 0 0 0 -2.1672 3.9921 -0.2418 H 0 0 0 0 0 0 4.9506 7.6312 0.1262 H 0 0 0 0 0 0 6.6438 4.2646 -0.5211 H 0 0 0 0 0 0 9.1092 3.9625 -0.5837 H 0 0 0 0 0 0 9.6656 8.1451 0.2030 H 0 0 0 0 0 0 7.2069 8.4753 0.2719 H 0 0 0 0 0 0 11.5002 4.6944 -0.4402 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04443545 > 31.5483 > 0.000105837 > 1 > ZINC04443545-891 $$$$ ZINC04443548 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6597 3.5567 0.7571 C 0 0 0 0 0 0 -0.2753 3.8397 1.1385 N 0 0 0 0 0 0 0.2012 5.1033 1.0074 C 0 0 0 0 0 0 -0.3322 6.1512 0.2232 C 0 0 0 0 0 0 0.3130 7.4089 0.2246 C 0 0 0 0 0 0 1.4799 7.6198 0.9955 C 0 0 0 0 0 0 2.0184 6.5709 1.7704 C 0 0 0 0 0 0 1.3569 5.3320 1.7527 C 0 0 0 0 0 0 1.8609 3.9087 2.5922 S 0 0 0 0 0 0 0.5337 2.9187 1.8479 C 0 0 0 0 0 0 0.4663 1.6271 1.9779 N 0 0 0 0 0 0 -0.5297 0.9713 1.1923 N 0 0 0 0 0 0 -0.1446 0.0004 0.4549 C 0 0 0 0 0 0 1.2127 -0.5187 0.1269 C 0 0 0 0 0 0 1.3582 -1.9020 -0.1228 C 0 0 0 0 0 0 2.6048 -2.4424 -0.4980 C 0 0 0 0 0 0 3.7342 -1.6096 -0.6416 C 0 0 0 0 0 0 3.5953 -0.2276 -0.3937 C 0 0 0 0 0 0 2.3484 0.3131 -0.0181 C 0 0 0 0 0 0 5.0605 -2.1849 -1.0624 C 0 0 0 0 0 0 6.0367 -1.4127 -1.1932 O 0 0 0 0 0 0 -2.1347 2.9033 1.4896 H 0 0 0 0 0 0 -2.2755 4.4531 0.7112 H 0 0 0 0 0 0 -1.6892 3.0627 -0.2142 H 0 0 0 0 0 0 -1.2118 6.0046 -0.3850 H 0 0 0 0 0 0 -0.0858 8.2145 -0.3749 H 0 0 0 0 0 0 1.9680 8.5837 0.9839 H 0 0 0 0 0 0 2.9167 6.7077 2.3542 H 0 0 0 0 0 0 -0.9383 -0.5666 -0.0382 H 0 0 0 0 0 0 0.5114 -2.5651 -0.0305 H 0 0 0 0 0 0 2.7101 -3.5012 -0.6881 H 0 0 0 0 0 0 4.4587 0.4128 -0.5060 H 0 0 0 0 0 0 2.2737 1.3771 0.1391 H 0 0 0 0 0 0 5.1389 -3.4159 -1.2762 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04443548 > 39.4767 > 0.00018018 > 1 > ZINC04443548-892 $$$$ ZINC04457211 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9755 3.3391 -4.9509 C 0 0 0 0 0 0 -1.0175 3.7812 -3.4787 C 0 0 0 0 0 0 -0.3139 2.8343 -2.5972 N 0 0 0 0 0 0 -0.9224 1.7680 -2.0282 C 0 0 0 0 0 0 -2.0996 1.5011 -2.2619 O 0 0 0 0 0 0 -0.0062 0.9971 -1.1693 C 0 0 0 0 0 0 -0.2644 -0.0978 -0.4185 C 0 0 0 0 0 0 -1.5228 -0.7961 -0.1011 C 0 0 0 0 0 0 -2.7928 -0.2864 -0.0313 C 0 0 0 0 0 0 -3.6746 -1.3018 0.3202 N 0 0 0 0 0 0 -2.9723 -2.4877 0.4877 C 0 0 0 0 0 0 -1.6051 -2.1943 0.2041 C 0 0 0 0 0 0 -0.6753 -3.2605 0.2822 C 0 0 0 0 0 0 -1.0860 -4.5633 0.6352 C 0 0 0 0 0 0 -2.4395 -4.8245 0.9242 C 0 0 0 0 0 0 -3.3831 -3.7841 0.8474 C 0 0 0 0 0 0 -5.1110 -1.1367 0.4923 C 0 0 0 0 0 0 -5.5482 -1.2136 1.9539 C 0 0 0 0 0 0 -5.3362 -0.2070 2.6647 O 0 0 0 0 0 0 1.6007 1.7062 -1.2798 S 0 0 0 0 0 0 0.9849 2.9449 -2.3155 C 0 0 0 0 0 0 1.7220 3.8328 -2.7464 O 0 0 0 0 0 0 0.0496 3.2698 -5.3165 H 0 0 0 0 0 0 -1.4502 2.3661 -5.0850 H 0 0 0 0 0 0 -1.5045 4.0524 -5.5833 H 0 0 0 0 0 0 -2.0560 3.8892 -3.1593 H 0 0 0 0 0 0 -0.5846 4.7787 -3.3835 H 0 0 0 0 0 0 0.5791 -0.5032 0.1198 H 0 0 0 0 0 0 -3.1657 0.7175 -0.1731 H 0 0 0 0 0 0 0.3637 -3.0662 0.0727 H 0 0 0 0 0 0 -0.3616 -5.3621 0.6978 H 0 0 0 0 0 0 -2.7590 -5.8149 1.2149 H 0 0 0 0 0 0 -4.4249 -3.9486 1.0927 H 0 0 0 0 0 0 -5.4197 -0.1749 0.0847 H 0 0 0 0 0 0 -5.6248 -1.9087 -0.0799 H 0 0 0 0 0 0 -6.0969 -2.2741 2.3258 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 36 -1 M END > ZINC04457211 > 19.8343 > 5.53225e-05 > 1 > ZINC04457211-893 $$$$ ZINC04464729 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6319 0.9375 5.2792 C 0 0 0 0 0 0 2.3883 0.7581 3.8439 N 0 0 0 0 0 0 2.9149 1.5795 2.9114 C 0 0 0 0 0 0 3.6742 2.5069 3.2042 O 0 0 0 0 0 0 2.5315 1.1886 1.5476 C 0 0 0 0 0 0 2.8365 1.8517 0.4122 C 0 0 0 0 0 0 3.5509 3.0785 0.2151 C 0 0 0 0 0 0 4.8907 3.3446 0.1536 C 0 0 0 0 0 0 5.0476 4.7279 -0.1401 C 0 0 0 0 0 0 3.7983 5.2675 -0.2655 C 0 0 0 0 0 0 2.8681 4.2646 -0.0531 N 0 0 0 0 0 0 1.4628 4.4360 -0.0980 C 0 0 0 0 0 0 0.8445 5.0693 -1.1970 C 0 0 0 0 0 0 -0.5626 5.1540 -1.2585 C 0 0 0 0 0 0 -1.3510 4.5767 -0.2400 C 0 0 0 0 0 0 -0.7363 3.9392 0.8592 C 0 0 0 0 0 0 0.6666 3.9284 0.9449 C 0 0 0 0 0 0 -1.5435 3.2295 1.9073 C 0 0 0 0 0 0 -0.9345 2.4992 2.7244 O 0 0 0 0 0 0 1.5299 -0.2556 1.6238 S 0 0 0 0 0 0 1.6667 -0.2502 3.3513 C 0 0 0 0 0 0 1.1999 -1.1686 4.0294 O 0 0 0 0 0 0 1.8644 0.4563 5.8877 H 0 0 0 0 0 0 3.5997 0.5181 5.5528 H 0 0 0 0 0 0 2.6292 1.9957 5.5458 H 0 0 0 0 0 0 2.4429 1.4332 -0.5015 H 0 0 0 0 0 0 5.6748 2.6190 0.3103 H 0 0 0 0 0 0 5.9758 5.2696 -0.2457 H 0 0 0 0 0 0 3.4766 6.2771 -0.4747 H 0 0 0 0 0 0 1.4452 5.4689 -1.9995 H 0 0 0 0 0 0 -1.0426 5.6308 -2.0994 H 0 0 0 0 0 0 -2.4307 4.5951 -0.2955 H 0 0 0 0 0 0 1.1235 3.4764 1.8099 H 0 0 0 0 0 0 -2.7866 3.3621 1.8997 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 34 -1 M END > ZINC04464729 > 1.47807 > 7.19054e-05 > 1 > ZINC04464729-894 $$$$ ZINC04465401 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.1299 4.8770 -6.6427 C 0 0 0 0 0 0 -4.3597 3.6821 -7.2240 C 0 0 0 0 0 0 -4.5440 2.4632 -6.4335 N 0 0 0 0 0 0 -5.4441 1.4535 -6.7486 C 0 0 0 0 0 0 -5.4276 0.4019 -5.9290 C 0 0 0 0 0 0 -4.2630 0.5600 -4.6382 S 0 0 0 0 0 0 -3.7783 2.2047 -5.2901 C 0 0 0 0 0 0 -2.8923 3.0275 -4.8279 N 0 0 0 0 0 0 -2.2109 2.6289 -3.6793 C 0 0 0 0 0 0 -1.0002 1.9074 -3.7858 C 0 0 0 0 0 0 -0.3186 1.4925 -2.6233 C 0 0 0 0 0 0 -0.8421 1.8057 -1.3545 C 0 0 0 0 0 0 -2.0339 2.5463 -1.2402 C 0 0 0 0 0 0 -2.7164 2.9617 -2.4020 C 0 0 0 0 0 0 0.0218 1.2682 0.1263 S 0 0 0 0 0 0 -1.0557 1.0929 1.1135 O 0 0 0 0 0 0 0.6854 0.0224 -0.2909 O 0 0 0 0 0 0 -6.3803 1.5995 -7.9354 C 0 0 0 0 0 0 -6.2006 4.6774 -6.6026 H 0 0 0 0 0 0 -4.7943 5.1061 -5.6303 H 0 0 0 0 0 0 -4.9768 5.7691 -7.2495 H 0 0 0 0 0 0 -3.2963 3.9246 -7.2637 H 0 0 0 0 0 0 -4.6511 3.5137 -8.2598 H 0 0 0 0 0 0 -6.0524 -0.4754 -5.9977 H 0 0 0 0 0 0 -0.5949 1.6618 -4.7556 H 0 0 0 0 0 0 0.6028 0.9313 -2.6766 H 0 0 0 0 0 0 -2.4039 2.7784 -0.2523 H 0 0 0 0 0 0 -3.6310 3.5270 -2.3076 H 0 0 0 0 0 0 -5.8724 1.3065 -8.8543 H 0 0 0 0 0 0 -7.2541 0.9598 -7.8106 H 0 0 0 0 0 0 -6.7401 2.6226 -8.0422 H 0 0 0 0 0 0 0.9346 2.3870 0.4051 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 32 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04465401 > 20.829 > 0.000117939 > 1 > ZINC04465401-895 $$$$ ZINC04467564 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4075 3.6490 1.8306 C 0 0 0 0 0 0 -3.0425 2.2552 1.8412 C 0 0 0 0 0 0 -3.7384 1.8190 3.1431 C 0 0 1 0 0 0 -2.7774 1.6478 4.3075 C 0 0 0 0 0 0 -2.7285 2.3473 5.3616 N 0 0 0 0 0 0 -3.6499 3.3796 5.5574 C 0 0 0 0 0 0 -3.5218 4.1186 6.5317 O 0 0 0 0 0 0 -4.6916 3.5521 4.6834 N 0 0 0 0 0 0 -4.8355 2.8203 3.5442 C 0 0 0 0 0 0 -5.8123 2.9401 2.7971 O 0 0 0 0 0 0 -5.6926 4.6048 4.9692 C 0 0 0 0 0 0 -5.2604 5.9498 4.4121 C 0 0 0 0 0 0 -5.9062 6.6036 3.4355 C 0 0 0 0 0 0 -1.8953 0.6009 4.1714 O 0 0 0 0 0 0 -3.0080 1.4491 0.8497 N 0 0 0 0 0 0 -2.3526 1.7980 -0.3995 C 0 0 0 0 0 0 -0.8447 1.5914 -0.3295 C 0 0 0 0 0 0 0.0315 2.5876 -0.8116 C 0 0 0 0 0 0 1.4262 2.3978 -0.7433 C 0 0 0 0 0 0 1.9515 1.2120 -0.1964 C 0 0 0 0 0 0 1.0826 0.2135 0.2812 C 0 0 0 0 0 0 -0.3119 0.4015 0.2133 C 0 0 0 0 0 0 3.2913 1.0332 -0.1293 F 0 0 0 0 0 0 -1.3571 3.5908 1.5473 H 0 0 0 0 0 0 -2.9277 4.2958 1.1238 H 0 0 0 0 0 0 -2.4465 4.1284 2.8077 H 0 0 0 0 0 0 -6.6790 4.3458 4.5793 H 0 0 0 0 0 0 -5.8570 4.7152 6.0429 H 0 0 0 0 0 0 -4.3754 6.3903 4.8515 H 0 0 0 0 0 0 -6.7927 6.1898 2.9757 H 0 0 0 0 0 0 -5.5578 7.5624 3.0803 H 0 0 0 0 0 0 -1.3725 0.6225 4.9595 H 0 0 0 0 0 0 -4.2320 0.8613 2.9712 H 0 0 0 0 0 0 -2.5908 2.8161 -0.7133 H 0 0 0 0 0 0 -2.7393 1.1564 -1.1924 H 0 0 0 0 0 0 -0.3604 3.5011 -1.2344 H 0 0 0 0 0 0 2.0986 3.1590 -1.1104 H 0 0 0 0 0 0 1.4890 -0.6954 0.6993 H 0 0 0 0 0 0 -0.9771 -0.3655 0.5845 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 15 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04467564 > 2.99152 > 0.000111979 > 1 > 3_S_9_4_2_33 > 3_S_9_4_2_33 > ZINC04467564-896 $$$$ ZINC04467564 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.7715 4.9888 3.0004 C 0 0 0 0 0 0 -1.1843 3.5347 3.0087 C 0 0 0 0 0 0 -1.4450 2.8024 4.3261 C 0 0 1 0 0 0 -1.1448 3.5188 5.6350 C 0 0 0 0 0 0 -1.9712 3.8658 6.5233 N 0 0 0 0 0 0 -3.3252 3.5401 6.3917 C 0 0 0 0 0 0 -4.1314 3.9782 7.2052 O 0 0 0 0 0 0 -3.7379 2.7364 5.3611 N 0 0 0 0 0 0 -2.9054 2.3120 4.3773 C 0 0 0 0 0 0 -3.2566 1.5634 3.4555 O 0 0 0 0 0 0 -5.1603 2.3357 5.2902 C 0 0 0 0 0 0 -5.9933 3.3580 4.5374 C 0 0 0 0 0 0 -6.6255 3.1120 3.3805 C 0 0 0 0 0 0 0.1850 3.8175 5.8064 O 0 0 0 0 0 0 -0.9857 3.2753 0.5259 C 0 0 0 0 0 0 -0.8673 2.0347 -0.3322 C 0 0 0 0 0 0 0.3878 1.4141 -0.5143 C 0 0 0 0 0 0 0.4913 0.2482 -1.2994 C 0 0 0 0 0 0 -0.6549 -0.3022 -1.9026 C 0 0 0 0 0 0 -1.9074 0.3137 -1.7214 C 0 0 0 0 0 0 -2.0163 1.4799 -0.9376 C 0 0 0 0 0 0 -0.5534 -1.4221 -2.6523 F 0 0 0 0 0 0 -0.7795 5.4287 2.0040 H 0 0 0 0 0 0 -1.4558 5.5792 3.6119 H 0 0 0 0 0 0 0.2341 5.1018 3.4083 H 0 0 0 0 0 0 -5.2829 1.3516 4.8328 H 0 0 0 0 0 0 -5.5892 2.2156 6.2876 H 0 0 0 0 0 0 -6.0778 4.3378 4.9896 H 0 0 0 0 0 0 -6.5717 2.1435 2.9036 H 0 0 0 0 0 0 -7.2149 3.8767 2.8944 H 0 0 0 0 0 0 0.2459 4.1604 6.6913 H 0 0 0 0 0 0 -0.8282 1.9017 4.3231 H 0 0 0 0 0 0 -0.0501 3.8372 0.5343 H 0 0 0 0 0 0 -1.7915 3.9162 0.1628 H 0 0 0 0 0 0 1.2813 1.8209 -0.0616 H 0 0 0 0 0 0 1.4488 -0.2315 -1.4470 H 0 0 0 0 0 0 -2.7813 -0.1159 -2.1911 H 0 0 0 0 0 0 -2.9882 1.9382 -0.8154 H 0 0 0 0 0 0 -1.3169 2.8628 1.8997 N 0 3 0 0 0 0 -1.7697 1.9435 1.9565 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 39 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04467564 > 21.973 > 7.52504e-05 > 1 > 3_S_9_4_2_32 > 3_S_9_4_2_32 > ZINC04467564-897 $$$$ ZINC04501706 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.8264 9.1341 -0.0075 C 0 0 0 0 0 0 4.2971 9.0593 0.0068 C 0 0 0 0 0 0 3.8979 7.7008 0.0039 O 0 0 0 0 0 0 2.5832 7.3972 0.0148 C 0 0 0 0 0 0 1.6947 8.2523 0.0273 O 0 0 0 0 0 0 2.3237 5.9295 0.0100 C 0 0 0 0 0 0 0.9916 5.4612 0.0203 C 0 0 0 0 0 0 0.7155 4.0802 0.0161 C 0 0 0 0 0 0 1.7641 3.1340 0.0017 C 0 0 0 0 0 0 3.0965 3.6026 -0.0085 C 0 0 0 0 0 0 3.3753 4.9833 -0.0045 C 0 0 0 0 0 0 1.4752 1.6983 -0.0026 C 0 0 0 0 0 0 2.2855 0.5962 -0.0155 C 0 0 0 0 0 0 1.4271 -0.5375 -0.0129 C 0 0 0 0 0 0 0.1507 -0.0517 0.0013 C 0 0 0 0 0 0 0.1683 1.3123 0.0078 O 0 0 0 0 0 0 -1.1179 -0.6998 0.0100 C 0 0 0 0 0 0 -2.3414 -0.1455 0.0240 C 0 0 0 0 0 0 -3.6670 -0.9419 0.0326 C 0 0 0 0 0 0 -3.5621 -2.1883 0.0252 O 0 0 0 0 0 0 6.1640 10.1704 -0.0055 H 0 0 0 0 0 0 6.2497 8.6413 0.8680 H 0 0 0 0 0 0 6.2329 8.6501 -0.8957 H 0 0 0 0 0 0 3.8864 9.5675 -0.8670 H 0 0 0 0 0 0 3.9032 9.5588 0.8932 H 0 0 0 0 0 0 0.1684 6.1619 0.0314 H 0 0 0 0 0 0 -0.3155 3.7513 0.0242 H 0 0 0 0 0 0 3.9207 2.9049 -0.0197 H 0 0 0 0 0 0 4.4066 5.3039 -0.0126 H 0 0 0 0 0 0 3.3632 0.6075 -0.0254 H 0 0 0 0 0 0 1.6988 -1.5822 -0.0205 H 0 0 0 0 0 0 -1.0842 -1.7806 0.0045 H 0 0 0 0 0 0 -2.4366 0.9284 0.0301 H 0 0 0 0 0 0 -4.7084 -0.2540 0.0460 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04501706 > -17.0646 > 0.000158298 > 1 > ZINC04501706-898 $$$$ ZINC04502192 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -2.4101 8.0005 -0.2719 C 0 0 0 0 0 0 -1.0857 7.4757 -0.1876 C 0 0 0 0 0 0 -1.0411 6.1027 -0.1609 C 0 0 0 0 0 0 -2.6552 5.4301 -0.2404 S 0 0 0 0 0 0 -3.3674 7.0208 -0.3089 C 0 0 0 0 0 0 0.1349 5.2279 -0.0787 C 0 0 0 0 0 0 0.0524 3.8304 -0.0736 C 0 0 0 0 0 0 1.2234 3.0435 -0.0022 C 0 0 0 0 0 0 2.4780 3.7267 0.0949 C 0 0 0 0 0 0 3.7292 3.0679 0.2248 C 0 0 0 0 0 0 4.9353 3.7856 0.3085 C 0 0 0 0 0 0 4.9098 5.1997 0.2941 C 0 0 0 0 0 0 3.6788 5.8629 0.1697 C 0 0 0 0 0 0 2.4619 5.1549 0.0783 C 0 0 0 0 0 0 1.3192 5.8694 -0.0118 N 0 0 0 0 0 0 6.0661 5.9424 0.3974 O 0 0 0 0 0 0 7.1913 5.2091 0.8668 C 0 0 0 0 0 0 7.2779 3.8689 0.1215 C 0 0 0 0 0 0 6.1228 3.0956 0.4152 O 0 0 0 0 0 0 1.0410 1.5395 -0.0397 C 0 0 0 0 0 0 1.9697 0.7877 -0.4056 O 0 0 0 0 0 0 -2.6064 9.0623 -0.3018 H 0 0 0 0 0 0 -0.2106 8.1078 -0.1492 H 0 0 0 0 0 0 -4.4404 7.1237 -0.3714 H 0 0 0 0 0 0 -0.8934 3.3128 -0.1329 H 0 0 0 0 0 0 3.7987 1.9935 0.2625 H 0 0 0 0 0 0 3.6649 6.9417 0.1579 H 0 0 0 0 0 0 8.0923 5.7981 0.6964 H 0 0 0 0 0 0 7.1064 5.0492 1.9426 H 0 0 0 0 0 0 7.3559 4.0254 -0.9554 H 0 0 0 0 0 0 8.1623 3.3141 0.4344 H 0 0 0 0 0 0 -0.0863 1.0808 0.2595 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04502192 > 13.7177 > 0.000109442 > 1 > ZINC04502192-899 $$$$ ZINC04569303 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1715 -2.9383 -0.2034 C 0 0 0 0 0 0 -0.9943 -2.2549 -0.5958 C 0 0 0 0 0 0 -1.0388 -0.8480 -0.5400 C 0 0 0 0 0 0 0.0754 -0.1027 -0.0920 C 0 0 0 0 0 0 1.2384 -0.8038 0.2994 C 0 0 0 0 0 0 1.2893 -2.2106 0.2446 C 0 0 0 0 0 0 0.0248 1.3705 -0.0342 C 0 0 0 0 0 0 -0.5551 2.1164 -1.0846 C 0 0 0 0 0 0 -0.6056 3.5233 -1.0321 C 0 0 0 0 0 0 -0.0921 4.2147 0.0874 C 0 0 0 0 0 0 0.5099 3.4782 1.1279 C 0 0 0 0 0 0 0.5601 2.0714 1.0696 C 0 0 0 0 0 0 -0.1052 5.7190 0.1470 C 0 0 0 0 0 0 0.9714 6.2950 0.3154 O 0 0 0 0 0 0 -1.2841 6.3735 -0.0206 N 0 0 0 0 0 0 -1.3247 7.8346 -0.2107 C 0 0 0 0 0 0 -2.2022 8.5257 0.8472 C 0 0 0 0 0 0 -3.6205 7.9261 0.8864 C 0 0 0 0 0 0 -3.5332 6.3985 1.0628 C 0 0 0 0 0 0 -2.6191 5.7437 0.0125 C 0 0 0 0 0 0 -4.4806 8.5777 1.9864 C 0 0 0 0 0 0 -5.3559 7.8703 2.5314 O 0 0 0 0 0 0 0.2074 -4.0172 -0.2447 H 0 0 0 0 0 0 -1.8575 -2.8076 -0.9366 H 0 0 0 0 0 0 -1.9438 -0.3362 -0.8337 H 0 0 0 0 0 0 2.1062 -0.2565 0.6380 H 0 0 0 0 0 0 2.1875 -2.7292 0.5462 H 0 0 0 0 0 0 -0.9563 1.6078 -1.9487 H 0 0 0 0 0 0 -1.0421 4.0746 -1.8526 H 0 0 0 0 0 0 0.9291 3.9994 1.9773 H 0 0 0 0 0 0 1.0086 1.5286 1.8884 H 0 0 0 0 0 0 -0.3335 8.2902 -0.1978 H 0 0 0 0 0 0 -1.7286 8.0364 -1.2028 H 0 0 0 0 0 0 -2.2575 9.5951 0.6385 H 0 0 0 0 0 0 -1.7413 8.4342 1.8319 H 0 0 0 0 0 0 -4.1203 8.1434 -0.0570 H 0 0 0 0 0 0 -4.5317 5.9626 1.0049 H 0 0 0 0 0 0 -3.1657 6.1738 2.0654 H 0 0 0 0 0 0 -3.0695 5.8377 -0.9758 H 0 0 0 0 0 0 -2.5913 4.6791 0.2378 H 0 0 0 0 0 0 -4.2654 9.7810 2.2474 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 M CHG 1 41 -1 M END > ZINC04569303 > 28.6033 > 7.86427e-05 > 1 > ZINC04569303-900 $$$$ ZINC04594363 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.2841 0.3865 0.0212 C 0 0 0 0 0 0 6.1774 -0.4994 0.0953 O 0 0 0 0 0 0 4.9128 0.0476 0.1888 C 0 0 0 0 0 0 4.6639 1.4402 0.2233 C 0 0 0 0 0 0 3.3562 1.9644 0.3186 C 0 0 0 0 0 0 2.2592 1.0540 0.3729 C 0 0 0 0 0 0 2.5095 -0.3395 0.3530 C 0 0 0 0 0 0 3.8267 -0.8505 0.2558 C 0 0 0 0 0 0 4.1238 -2.1996 0.2256 O 0 0 0 0 0 0 3.0485 -3.1258 0.2336 C 0 0 0 0 0 0 0.9440 1.5871 0.4727 N 0 0 0 0 0 0 -0.2677 1.0482 0.2633 C 0 0 0 0 0 0 -0.4757 -0.1431 0.0239 O 0 0 0 0 0 0 -1.4088 2.0236 0.3801 C 0 0 0 0 0 0 -1.2585 3.3498 -0.0955 C 0 0 0 0 0 0 -2.3197 4.2713 -0.0110 C 0 0 0 0 0 0 -3.5509 3.8761 0.5425 C 0 0 0 0 0 0 -3.7146 2.5593 1.0117 C 0 0 0 0 0 0 -2.6543 1.6343 0.9334 C 0 0 0 0 0 0 -2.8584 0.3836 1.4152 F 0 0 0 0 0 0 3.1896 3.4735 0.3564 C 0 0 0 0 0 0 2.0417 3.9668 0.4808 O 0 0 0 0 0 0 7.2249 1.0258 -0.8608 H 0 0 0 0 0 0 7.3572 1.0084 0.9146 H 0 0 0 0 0 0 8.2039 -0.1928 -0.0530 H 0 0 0 0 0 0 5.4745 2.1509 0.1794 H 0 0 0 0 0 0 1.6802 -1.0208 0.4220 H 0 0 0 0 0 0 2.3879 -2.9785 -0.6221 H 0 0 0 0 0 0 3.4466 -4.1383 0.1718 H 0 0 0 0 0 0 2.4693 -3.0554 1.1552 H 0 0 0 0 0 0 0.9812 2.6075 0.5949 H 0 0 0 0 0 0 -0.3198 3.6763 -0.5255 H 0 0 0 0 0 0 -2.1786 5.2812 -0.3692 H 0 0 0 0 0 0 -4.3650 4.5821 0.6104 H 0 0 0 0 0 0 -4.6552 2.2501 1.4412 H 0 0 0 0 0 0 4.2060 4.1957 0.2632 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04594363 > 18.182 > 5.60231e-05 > 1 > ZINC04594363-901 $$$$ ZINC04605079 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.2475 0.8707 4.9572 C 0 0 0 0 0 0 -0.5135 1.0528 3.7855 C 0 0 0 0 0 0 0.1172 1.1054 2.5247 C 0 0 0 0 0 0 1.5258 0.9765 2.4464 C 0 0 0 0 0 0 2.2786 0.7925 3.6259 C 0 0 0 0 0 0 1.6505 0.7388 4.8884 C 0 0 0 0 0 0 2.4647 0.5434 6.1402 C 0 0 0 0 0 0 3.7075 0.4295 6.0379 O 0 0 0 0 0 0 2.2524 1.0131 1.1152 C 0 0 0 0 0 0 1.4214 1.6499 -0.0047 C 0 0 0 0 0 0 -0.0014 1.0710 -0.0509 C 0 0 1 0 0 0 0.1032 -0.0090 -0.1659 H 0 0 0 0 0 0 -0.7383 1.3158 1.2840 C 0 0 0 0 0 0 -0.7786 1.6093 -1.2701 C 0 0 0 0 0 0 -2.1361 1.1005 -1.3541 N 0 0 0 0 0 0 -2.5319 -0.2289 -1.4441 C 0 0 0 0 0 0 -3.9056 -0.2279 -1.5267 C 0 0 0 0 0 0 -4.3712 1.0841 -1.5084 N 0 0 0 0 0 0 -3.2693 1.8151 -1.4023 C 0 0 0 0 0 0 -0.2336 0.8299 5.9241 H 0 0 0 0 0 0 -1.5852 1.1529 3.8656 H 0 0 0 0 0 0 3.3535 0.6874 3.5827 H 0 0 0 0 0 0 2.5092 -0.0135 0.8521 H 0 0 0 0 0 0 3.1943 1.5505 1.2329 H 0 0 0 0 0 0 1.9311 1.5108 -0.9583 H 0 0 0 0 0 0 1.3649 2.7260 0.1651 H 0 0 0 0 0 0 -1.1003 2.3437 1.3207 H 0 0 0 0 0 0 -1.6182 0.6746 1.3510 H 0 0 0 0 0 0 -0.8179 2.6991 -1.2346 H 0 0 0 0 0 0 -0.2632 1.3458 -2.1943 H 0 0 0 0 0 0 -1.8270 -1.0472 -1.4331 H 0 0 0 0 0 0 -4.5881 -1.0623 -1.6031 H 0 0 0 0 0 0 -3.2885 2.8949 -1.3626 H 0 0 0 0 0 0 1.8729 0.5015 7.2426 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04605079 > 11_S_14_13_10_12 > 11.8559 > 0.00013858 > 1 > 11_S_14_13_10_12 > 11_S_14_13_10_12 > ZINC04605079-902 $$$$ ZINC04605100 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2135 -0.2666 5.9799 C 0 0 0 0 0 0 -1.8872 -0.5779 4.7688 O 0 0 0 0 0 0 -1.4355 0.0180 3.6114 C 0 0 0 0 0 0 -2.0490 -0.3757 2.4059 C 0 0 0 0 0 0 -1.6407 0.1730 1.1739 C 0 0 0 0 0 0 -0.6030 1.1295 1.1236 C 0 0 0 0 0 0 -0.0054 1.5472 2.3355 C 0 0 0 0 0 0 -0.4077 0.9917 3.5650 C 0 0 0 0 0 0 -0.1895 1.7018 -0.1934 C 0 0 0 0 0 0 -0.9770 1.7686 -1.1400 O 0 0 0 0 0 0 1.1654 2.2466 -0.3257 C 0 0 0 0 0 0 1.6041 3.4300 -0.8671 C 0 0 0 0 0 0 3.0227 3.5032 -0.7012 C 0 0 0 0 0 0 3.4037 2.3444 -0.0866 C 0 0 0 0 0 0 2.2996 1.5723 0.1053 N 0 0 0 0 0 0 2.5727 0.2846 0.6999 C 0 0 0 0 0 0 4.1114 0.1834 0.5934 C 0 0 0 0 0 0 4.6195 1.6409 0.4174 C 0 0 2 0 0 0 5.4345 1.6924 -0.3039 H 0 0 0 0 0 0 5.0993 2.2228 1.7626 C 0 0 0 0 0 0 4.4971 1.8704 2.8048 O 0 0 0 0 0 0 -0.1541 -0.5218 5.9246 H 0 0 0 0 0 0 -1.3178 0.7892 6.2332 H 0 0 0 0 0 0 -1.6496 -0.8453 6.7938 H 0 0 0 0 0 0 -2.8387 -1.1117 2.4283 H 0 0 0 0 0 0 -2.1238 -0.1457 0.2611 H 0 0 0 0 0 0 0.7868 2.2860 2.3322 H 0 0 0 0 0 0 0.0984 1.3325 4.4557 H 0 0 0 0 0 0 0.9639 4.1779 -1.3101 H 0 0 0 0 0 0 3.6883 4.3055 -0.9849 H 0 0 0 0 0 0 2.2715 0.2972 1.7469 H 0 0 0 0 0 0 2.0518 -0.5128 0.1710 H 0 0 0 0 0 0 4.3705 -0.3847 -0.2987 H 0 0 0 0 0 0 4.5584 -0.3324 1.4445 H 0 0 0 0 0 0 6.0927 2.9817 1.7286 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04605100 > 18_S_20_14_17_19 > 52.2914 > 6.66507e-05 > 1 > 18_S_20_14_17_19 > 18_S_20_14_17_19 > ZINC04605100-903 $$$$ ZINC04605108 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6595 1.8357 -3.9484 C 0 0 0 0 0 0 -2.5008 1.8417 -4.7476 C 0 0 0 0 0 0 -1.3418 1.1678 -4.3138 C 0 0 0 0 0 0 -1.3245 0.4847 -3.0751 C 0 0 0 0 0 0 -2.4998 0.4791 -2.2844 C 0 0 0 0 0 0 -3.6584 1.1533 -2.7175 C 0 0 0 0 0 0 -0.0812 -0.2354 -2.6520 C 0 0 0 0 0 0 0.7908 -0.5362 -3.4736 O 0 0 0 0 0 0 0.0390 -0.6480 -1.2263 C 0 0 0 0 0 0 0.1942 -2.0308 -0.9580 C 0 0 0 0 0 0 0.2710 -2.4585 0.3780 C 0 0 0 0 0 0 0.2150 -1.5518 1.4280 C 0 0 0 0 0 0 0.0873 -0.1742 1.1894 C 0 0 0 0 0 0 -0.0020 0.2819 -0.1445 C 0 0 0 0 0 0 -0.1282 1.6277 -0.3463 O 0 0 0 0 0 0 0.3195 -2.2391 2.7726 C 0 0 2 0 0 0 1.1009 -1.7818 3.3788 H 0 0 0 0 0 0 0.6855 -3.7023 2.3894 C 0 0 0 0 0 0 0.3860 -3.8720 0.8810 C 0 0 0 0 0 0 -1.0268 -2.1008 3.5139 C 0 0 0 0 0 0 -1.7897 -3.0922 3.5662 O 0 0 0 0 0 0 -4.5486 2.3529 -4.2778 H 0 0 0 0 0 0 -2.4987 2.3632 -5.6934 H 0 0 0 0 0 0 -0.4569 1.1776 -4.9347 H 0 0 0 0 0 0 -2.5245 -0.0411 -1.3363 H 0 0 0 0 0 0 -4.5449 1.1443 -2.0997 H 0 0 0 0 0 0 0.2301 -2.7489 -1.7639 H 0 0 0 0 0 0 0.0369 0.4983 2.0343 H 0 0 0 0 0 0 -0.2730 2.0766 0.4740 H 0 0 0 0 0 0 1.7568 -3.8231 2.5442 H 0 0 0 0 0 0 0.1991 -4.4609 3.0037 H 0 0 0 0 0 0 1.1645 -4.4297 0.3612 H 0 0 0 0 0 0 -0.5703 -4.3760 0.7360 H 0 0 0 0 0 0 -1.2582 -0.9895 4.0419 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04605108 > 16_S_20_12_18_17 > 50.6718 > 8.35755e-05 > 1 > 16_S_20_12_18_17 > 16_S_20_12_18_17 > ZINC04605108-904 $$$$ ZINC04620242 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.1364 -4.6331 0.0399 C 0 0 0 0 0 0 2.8531 -4.0301 0.0756 O 0 0 0 0 0 0 2.7742 -2.6558 0.0309 C 0 0 0 0 0 0 3.8961 -1.8000 -0.0120 C 0 0 0 0 0 0 3.7126 -0.4082 -0.0424 C 0 0 0 0 0 0 2.4260 0.1656 -0.0363 C 0 0 0 0 0 0 1.2873 -0.6785 -0.0109 C 0 0 0 0 0 0 1.4874 -2.0843 0.0325 C 0 0 0 0 0 0 0.0059 -0.0478 -0.0096 C 0 0 0 0 0 0 -0.0258 1.3623 0.0002 C 0 0 0 0 0 0 1.1570 2.1117 -0.0223 C 0 0 0 0 0 0 2.3633 1.5081 -0.0467 N 0 0 0 0 0 0 1.1687 3.6019 -0.0233 C 0 0 0 0 0 0 2.3698 4.3493 -0.0261 C 0 0 0 0 0 0 2.3157 5.7506 -0.0256 C 0 0 0 0 0 0 1.0600 6.3764 -0.0220 C 0 0 0 0 0 0 -0.0850 5.5643 -0.0192 C 0 0 0 0 0 0 -0.0338 4.2235 -0.0204 N 0 0 0 0 0 0 -1.3240 -0.7678 -0.0204 C 0 0 0 0 0 0 -1.4173 -1.9303 -0.4694 O 0 0 0 0 0 0 4.7361 -4.3434 0.9036 H 0 0 0 0 0 0 4.0233 -5.7167 0.0654 H 0 0 0 0 0 0 4.6705 -4.3784 -0.8764 H 0 0 0 0 0 0 4.9029 -2.1846 -0.0154 H 0 0 0 0 0 0 4.5664 0.2475 -0.0662 H 0 0 0 0 0 0 0.6488 -2.7615 0.0728 H 0 0 0 0 0 0 -0.9890 1.8557 0.0166 H 0 0 0 0 0 0 3.3206 3.8378 -0.0284 H 0 0 0 0 0 0 3.2236 6.3351 -0.0276 H 0 0 0 0 0 0 0.9706 7.4517 -0.0211 H 0 0 0 0 0 0 -1.0705 6.0062 -0.0163 H 0 0 0 0 0 0 -2.3291 -0.1445 0.3913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04620242 > -73.0237 > 0.000109592 > 1 > ZINC04620242-905 $$$$ ZINC04620243 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9986 -6.1317 0.0558 C 0 0 0 0 0 0 4.1806 -4.6135 0.0227 C 0 0 0 0 0 0 2.8960 -4.0132 0.0590 O 0 0 0 0 0 0 2.8092 -2.6390 0.0177 C 0 0 0 0 0 0 3.9254 -1.7757 -0.0230 C 0 0 0 0 0 0 3.7327 -0.3851 -0.0499 C 0 0 0 0 0 0 2.4424 0.1802 -0.0424 C 0 0 0 0 0 0 1.3092 -0.6714 -0.0191 C 0 0 0 0 0 0 1.5187 -2.0760 0.0207 C 0 0 0 0 0 0 0.0237 -0.0493 -0.0162 C 0 0 0 0 0 0 -0.0173 1.3606 -0.0028 C 0 0 0 0 0 0 1.1605 2.1178 -0.0235 C 0 0 0 0 0 0 2.3707 1.5223 -0.0494 N 0 0 0 0 0 0 1.1624 3.6080 -0.0207 C 0 0 0 0 0 0 2.3585 4.3633 -0.0217 C 0 0 0 0 0 0 2.2951 5.7643 -0.0177 C 0 0 0 0 0 0 1.0354 6.3817 -0.0125 C 0 0 0 0 0 0 -0.1043 5.5621 -0.0117 C 0 0 0 0 0 0 -0.0443 4.2217 -0.0163 N 0 0 0 0 0 0 -1.3015 -0.7780 -0.0285 C 0 0 0 0 0 0 -1.3872 -1.9400 -0.4803 O 0 0 0 0 0 0 4.9600 -6.6436 0.0293 H 0 0 0 0 0 0 3.4754 -6.4387 0.9615 H 0 0 0 0 0 0 3.4111 -6.4689 -0.7984 H 0 0 0 0 0 0 4.7094 -4.3265 -0.8874 H 0 0 0 0 0 0 4.7734 -4.2956 0.8817 H 0 0 0 0 0 0 4.9348 -2.1534 -0.0274 H 0 0 0 0 0 0 4.5822 0.2762 -0.0720 H 0 0 0 0 0 0 0.6847 -2.7589 0.0592 H 0 0 0 0 0 0 -0.9838 1.8475 0.0148 H 0 0 0 0 0 0 3.3126 3.8581 -0.0252 H 0 0 0 0 0 0 3.1992 6.3548 -0.0182 H 0 0 0 0 0 0 0.9389 7.4565 -0.0089 H 0 0 0 0 0 0 -1.0927 5.9975 -0.0078 H 0 0 0 0 0 0 -2.3107 -0.1623 0.3846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04620243 > -75.0358 > 7.5713e-05 > 1 > ZINC04620243-906 $$$$ ZINC04623845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4457 1.2245 -0.0605 C 0 0 0 0 0 0 -0.0860 1.1177 -0.0979 C 0 0 0 0 0 0 -0.6755 1.8223 -1.3288 C 0 0 0 0 0 0 -0.7124 1.6331 1.1902 C 0 0 0 0 0 0 -0.5624 2.9837 1.5723 C 0 0 0 0 0 0 -1.1525 3.4578 2.7593 C 0 0 0 0 0 0 -1.9077 2.5911 3.5780 C 0 0 0 0 0 0 -2.0486 1.2394 3.2005 C 0 0 0 0 0 0 -1.4579 0.7632 2.0138 C 0 0 0 0 0 0 -2.5201 3.0642 4.8223 C 0 0 0 0 0 0 -2.4293 2.4732 6.0551 C 0 0 0 0 0 0 -3.3359 3.4420 7.1977 S 0 0 0 0 0 0 -3.8403 4.6293 6.0013 C 0 0 0 0 0 0 -3.2832 4.2059 4.8068 N 0 0 0 0 0 0 -3.7009 5.1338 3.8741 C 0 0 0 0 0 0 -4.4533 6.0493 4.5629 C 0 0 0 0 0 0 -4.5421 5.7219 5.9225 N 0 0 0 0 0 0 -5.0795 7.2349 3.8979 C 0 0 0 0 0 0 -4.8876 7.3847 2.6685 O 0 0 0 0 0 0 1.7749 2.2610 0.0167 H 0 0 0 0 0 0 1.8519 0.6839 0.7949 H 0 0 0 0 0 0 1.8917 0.8019 -0.9608 H 0 0 0 0 0 0 -0.3330 0.0587 -0.1855 H 0 0 0 0 0 0 -0.2684 1.4109 -2.2524 H 0 0 0 0 0 0 -1.7590 1.7020 -1.3631 H 0 0 0 0 0 0 -0.4644 2.8919 -1.3212 H 0 0 0 0 0 0 0.0009 3.6676 0.9550 H 0 0 0 0 0 0 -1.0273 4.4953 3.0370 H 0 0 0 0 0 0 -2.6256 0.5662 3.8172 H 0 0 0 0 0 0 -1.5883 -0.2725 1.7378 H 0 0 0 0 0 0 -1.9038 1.5822 6.3570 H 0 0 0 0 0 0 -3.4621 5.1075 2.8244 H 0 0 0 0 0 0 -5.7652 8.0403 4.5639 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04623845 > 9.04212 > 6.06144e-05 > 1 > ZINC04623845-907 $$$$ ZINC04632812 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 6.9503 0.6184 -1.1458 C 0 0 0 0 0 0 7.2091 -0.4618 -0.2828 C 0 0 0 0 0 0 6.2678 -0.8051 0.7057 C 0 0 0 0 0 0 5.0689 -0.0758 0.8336 C 0 0 0 0 0 0 4.7924 1.0094 -0.0347 C 0 0 0 0 0 0 5.7508 1.3458 -1.0176 C 0 0 0 0 0 0 3.5555 1.8064 0.0616 C 0 0 0 0 0 0 3.6030 3.2045 0.2009 C 0 0 0 0 0 0 2.4012 3.9441 0.2430 C 0 0 0 0 0 0 1.1888 3.2293 0.1454 C 0 0 0 0 0 0 -0.0482 3.9200 0.1892 C 0 0 0 0 0 0 -1.2241 3.1638 0.0856 C 0 0 0 0 0 0 -1.1900 1.7940 -0.0563 C 0 0 0 0 0 0 0.0199 1.0890 -0.1044 C 0 0 0 0 0 0 1.2321 1.8104 -0.0021 C 0 0 0 0 0 0 2.3950 1.1311 -0.0544 N 0 0 0 0 0 0 -2.4565 1.3111 -0.1344 O 0 0 0 0 0 0 -3.2979 2.4318 -0.0356 C 0 0 0 0 0 0 -2.5124 3.5863 0.1013 O 0 0 0 0 0 0 2.3470 5.3135 0.3745 O 0 0 0 0 0 0 3.5704 6.0461 0.3430 C 0 0 0 0 0 0 3.3344 7.5587 0.3651 C 0 0 0 0 0 0 2.1570 7.9825 0.3634 O 0 0 0 0 0 0 4.2012 -0.4244 1.8146 F 0 0 0 0 0 0 7.6686 0.8921 -1.9055 H 0 0 0 0 0 0 8.1276 -1.0228 -0.3748 H 0 0 0 0 0 0 6.4609 -1.6278 1.3776 H 0 0 0 0 0 0 5.5536 2.1739 -1.6836 H 0 0 0 0 0 0 4.5642 3.6886 0.2801 H 0 0 0 0 0 0 -0.0834 4.9962 0.2975 H 0 0 0 0 0 0 0.0349 0.0182 -0.2152 H 0 0 0 0 0 0 -3.9458 2.3287 0.8352 H 0 0 0 0 0 0 -3.9081 2.5132 -0.9355 H 0 0 0 0 0 0 4.1860 5.7869 1.2048 H 0 0 0 0 0 0 4.1301 5.8139 -0.5636 H 0 0 0 0 0 0 4.3599 8.2753 0.3758 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC04632812 > 2.39462 > 6.27907e-05 > 1 > ZINC04632812-908 $$$$ ZINC04633488 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.8402 -2.9455 0.2679 C 0 0 0 0 0 0 -6.5101 -1.5419 -0.0145 C 0 0 0 0 0 0 -6.2413 -0.3764 -0.2597 C 0 0 0 0 0 0 -5.8828 0.9003 -0.5105 N 0 0 0 0 0 0 -6.5804 1.8751 -1.2237 C 0 0 0 0 0 0 -6.1989 3.0429 -1.6438 N 0 0 0 0 0 0 -4.8262 3.4564 -1.3905 C 0 0 0 0 0 0 -3.9034 2.7659 -0.8021 N 0 0 0 0 0 0 -2.8220 3.5084 -0.7586 N 0 0 0 0 0 0 -3.0506 4.6971 -1.3830 N 0 5 0 0 0 0 -4.3926 4.6920 -1.7996 O 0 0 0 0 0 0 -1.5789 3.0527 -0.4862 C 0 0 0 0 0 0 -1.1046 1.9261 -1.1909 C 0 0 0 0 0 0 0.1822 1.4138 -0.9478 C 0 0 0 0 0 0 1.0069 2.0340 0.0071 C 0 0 0 0 0 0 0.5505 3.1611 0.7184 C 0 0 0 0 0 0 -0.7484 3.6766 0.4839 C 0 0 0 0 0 0 -1.2523 4.8963 1.2470 C 0 0 0 0 0 0 1.6230 3.8797 1.8715 Cl 0 0 0 0 0 0 -7.8830 1.5141 -1.4872 O 0 0 0 0 0 0 -5.9547 -3.4638 0.6357 H 0 0 0 0 0 0 -7.6241 -2.9952 1.0235 H 0 0 0 0 0 0 -7.1876 -3.4326 -0.6431 H 0 0 0 0 0 0 -4.9243 1.1847 -0.2975 H 0 0 0 0 0 0 -1.7415 1.4761 -1.9377 H 0 0 0 0 0 0 0.5341 0.5580 -1.5024 H 0 0 0 0 0 0 1.9990 1.6517 0.1923 H 0 0 0 0 0 0 -1.1392 5.7823 0.6222 H 0 0 0 0 0 0 -2.3140 4.7938 1.4735 H 0 0 0 0 0 0 -0.7350 5.0585 2.1895 H 0 0 0 0 0 0 -7.9797 0.6719 -1.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 10 -1 M END > ZINC04633488 > -7.00398 > 9.63278e-05 > 1 > ZINC04633488-909 $$$$